diff --git a/examples/USER/fep/CC-CO/README.md b/examples/USER/fep/CC-CO/README.md new file mode 100644 index 0000000000..6d9bdb4eee --- /dev/null +++ b/examples/USER/fep/CC-CO/README.md @@ -0,0 +1,87 @@ +Ethane to Methanol in Water +=========================== + +Example calculation of the difference in free energy of hydration upon +transforming ethane into methanol with LAMMPS using *compute fep* and +*fix adapt*. + +Ethane and methanol are represented by the OPLS-AA force field (1 +molecule). Water is represented by the 3-site SPC/E model (360 +molecules). + +The strategy used to perform the alchemical transformation is the +following: + +* The dual topology approach is used, therefore all the atoms of + ethane and methanol are present throughout the simulation, only some + of them are dummy sites at the endpoints of the + transformation. Masses and intramolecular terms (bond lengths, + angles, dihedrals) are not changed. + +* Interactions of sites that are being created (from dummy sites) or + deleted (to become dummy sites) are treated using soft-core verions + of the Lennard-Jones and Coulomb potentials (*pair + lj/cut/coul/long/soft*) in order to avoid singularities. The + exponent of the coupling parameter lambda in the soft-core pair + potentials was in this example n = 1. + +* Eletrostatic charges that are modified are varied linearly from the + initial to the final values. This keeps the overall charge of the + molecule constant, which is good for the long range electrostatics + (the coupling parameter lambda has no effect on the kspace terms). + +The following directories contain input files and results for +calculations using free-energy perturbation (FEP), thermodynamic +integration (TI/FDTI) and Bennet's acceptance ratio methods: + +* `mols` -- Molcule description files and force field database used to + create the initial configurations for the simulations `data.0.lmp` + and `data.1.lmp` + +* `fep01` -- Calculation using FEP, multi-stage transformation of an + ethane molecule into methanol. Results in `fep01.lmp` + +* `fep10` -- Calculation using FEP, multi-stage transformation of a + methanol molecule into ethane. Results in `fep10.lmp` + +* `fdti01` -- Calculation using FDTI, transformation of an + ethane molecule into methanol. Results in `fdti01.lmp` + +* `fdti10` -- Calculation using FDTI, transformation of a + methanol molecule into ethane. Results in `fdti10.lmp` + +* `bar01` -- Calculation using BAR, 1-step transformation of an + ethane molecule into methanol. Results in `bar01.lmp` + +* `bar10` -- Calculation using BAR, 1-step transformation of a + methanol molecule into ethane. Results in `bar10.lmp` + +The free-energy profiles can be observed by plotting the values in the +third column of the results files. The Python scripts `fep.py`, +`nti.py`, `fdti.py`, and `bar.py` found in the `tools` directory can +be used to calculate the free-energy differences corresponding to the +above transformations: + + fep.py 300 < fep01.lmp + + fep.py 300 < fep10.lmp + + nti.py 300 0.002 < fdti01.lmp + + nti.py 300 0.002 < fdti10.lmp + + fdti.py 300 0.002 < fdti01.lmp + + fdti.py 300 0.002 < fdti10.lmp + + bar.py 300 bar01.lmp bar10.lmp + +The outputs are in kcal/mol and can be compared with the experimental +value of -6.93 kcal/mol and with simulation value from the literature: +-6.7 kcal/mol [Jorgensen, Ravimohan, J Chem Phys 83 (1985) 3050], -6.8 +kcal/mol [Goette, Grubmüller, J Comp Chem 30 (2007) 447]. + +These example calculations are for tutorial purposes only. The results +may not be of research quality (not enough sampling, size of the step +in lambda or of the delta for numerical derivative not optimized, no +evaluation of ideal-gas contributions, etc.) diff --git a/examples/USER/fep/CC-CO/fdti01/fdti01.lmp b/examples/USER/fep/CC-CO/fdti01/fdti01.lmp index 1dae177000..6dcce77bc7 100644 --- a/examples/USER/fep/CC-CO/fdti01/fdti01.lmp +++ b/examples/USER/fep/CC-CO/fdti01/fdti01.lmp @@ -1,22 +1,22 @@ # Time-averaged data for fix fFEP # TimeStep c_cFEP[1] c_cFEP[2] -125000 0.00863388 0.985635 -250000 0.00728772 0.987864 -375000 0.00567381 0.990544 -500000 0.00453181 0.992443 -625000 0.00329363 0.994511 -750000 0.00174226 0.997108 -875000 0.000549929 0.99911 -1000000 -0.00100228 1.00172 -1125000 -0.00220699 1.00375 -1250000 -0.00405928 1.00689 -1375000 -0.0059394 1.01009 -1500000 -0.0077451 1.01316 -1625000 -0.00999946 1.01701 -1750000 -0.0120579 1.02054 -1875000 -0.0148385 1.02533 -2000000 -0.0176808 1.03028 -2125000 -0.0256289 1.04418 -2250000 -0.0354112 1.06157 -2375000 -0.0445017 1.0779 -2500000 -0.0561655 1.09921 +125000 0.00871763 0.985497 +250000 0.00705519 0.98825 +375000 0.00568771 0.99052 +500000 0.00429336 0.992842 +625000 0.00308675 0.994856 +750000 0.00169928 0.997181 +875000 0.000144366 0.999789 +1000000 -0.00112539 1.00193 +1125000 -0.0026842 1.00456 +1250000 -0.00474318 1.00805 +1375000 -0.00571651 1.0097 +1500000 -0.0073978 1.01256 +1625000 -0.00966334 1.01644 +1750000 -0.011584 1.01972 +1875000 -0.0148498 1.02535 +2000000 -0.0192874 1.03307 +2125000 -0.0257123 1.04433 +2250000 -0.035944 1.06249 +2375000 -0.046465 1.08144 +2500000 -0.0558595 1.09863 diff --git a/examples/USER/fep/CC-CO/fdti01/in.fdti01.lmp b/examples/USER/fep/CC-CO/fdti01/in.fdti01.lmp index 35781369bd..c27c8d170a 100644 --- a/examples/USER/fep/CC-CO/fdti01/in.fdti01.lmp +++ b/examples/USER/fep/CC-CO/fdti01/in.fdti01.lmp @@ -67,7 +67,7 @@ neighbor 2.0 bin timestep 2.0 -# velocity all create ${temp} 12345 +velocity all create ${temp} 12345 thermo_style multi thermo ${nprint} diff --git a/examples/USER/fep/CC-CO/fdti01/log.lammps b/examples/USER/fep/CC-CO/fdti01/log.lammps index 8bc6329fb0..0813697cd6 100644 --- a/examples/USER/fep/CC-CO/fdti01/log.lammps +++ b/examples/USER/fep/CC-CO/fdti01/log.lammps @@ -1,4 +1,4 @@ -LAMMPS (11 Nov 2013) +LAMMPS (12 Apr 2014) # created by fftool units real @@ -11,14 +11,21 @@ dihedral_style opls special_bonds lj/coul 0.0 0.0 0.5 read_data data.0.lmp - 1 = max bonds/atom - 10 = max angles/atom - 12 = max dihedrals/atom orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438) - 2 by 2 by 2 MPI processor grid + 1 by 2 by 3 MPI processor grid + reading atoms ... 1090 atoms + scanning bonds ... + 1 = max bonds/atom + scanning angles ... + 10 = max angles/atom + scanning dihedrals ... + 12 = max dihedrals/atom + reading bonds ... 729 bonds + reading angles ... 377 angles + reading dihedrals ... 16 dihedrals 5 = max # of 1-2 neighbors 4 = max # of 1-3 neighbors @@ -82,7 +89,8 @@ neighbor 2.0 bin timestep 2.0 -# velocity all create ${temp} 12345 +velocity all create ${temp} 12345 +velocity all create 300 12345 thermo_style multi thermo ${nprint} @@ -109,594 +117,591 @@ PPPM initialization ... estimated absolute RMS force accuracy = 0.0169033 estimated relative force accuracy = 5.09037e-05 using double precision FFTs - 3d grid and FFT values/proc = 2744 512 + 3d grid and FFT values/proc = 3696 675 SHAKE stats (type/ave/delta) on step 0 2 1.09 4.99625e-06 4 0.945001 0 5 1 1.58341e-05 6 109.47 0.0012593 -Memory usage per processor = 9.53747 Mbytes +Memory usage per processor = 8.7571 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -236.7999 KinEng = 0.0000 Temp = 0.0000 +TotEng = 737.0308 KinEng = 973.8306 Temp = 449.5872 PotEng = -236.7999 E_bond = 0.0000 E_angle = 0.3094 E_dihed = 0.0001 E_impro = 0.0000 E_vdwl = -192.9285 -E_coul = 19402.7702 E_long = -19446.9511 Press = 406.6448 +E_coul = 19402.7702 E_long = -19446.9511 Press = 2835.8188 Volume = 19438.0383 SHAKE stats (type/ave/delta) on step 5000 - 2 1.09002 1.88652e-07 - 4 0.945017 1.11022e-16 - 5 1.00002 7.5027e-06 - 6 109.47 0.000605716 ----------------- Step 5000 ----- CPU = 13.0354 (sec) ---------------- -TotEng = -3329.4020 KinEng = 668.8162 Temp = 308.7715 -PotEng = -3998.2182 E_bond = 0.6560 E_angle = 0.6876 -E_dihed = 0.1921 E_impro = 0.0000 E_vdwl = 762.8239 -E_coul = 14887.4371 E_long = -19650.0149 Press = -266.3436 -Volume = 11070.5412 + 2 1.09001 8.28191e-07 + 4 0.94501 0 + 5 1.00001 5.40714e-06 + 6 109.47 0.000464832 +---------------- Step 5000 ----- CPU = 16.4861 (sec) ---------------- +TotEng = -3354.0459 KinEng = 683.6080 Temp = 315.6004 +PotEng = -4037.6540 E_bond = 0.4799 E_angle = 0.9780 +E_dihed = 1.8376 E_impro = 0.0000 E_vdwl = 766.7181 +E_coul = 14841.7016 E_long = -19649.3692 Press = 9.7323 +Volume = 10704.4524 SHAKE stats (type/ave/delta) on step 10000 - 2 1.09 2.03614e-07 - 4 0.944997 0 - 5 0.999998 3.67878e-06 - 6 109.47 0.000368998 ----------------- Step 10000 ----- CPU = 26.8297 (sec) ---------------- -TotEng = -3338.0512 KinEng = 657.2942 Temp = 303.4522 -PotEng = -3995.3454 E_bond = 1.1957 E_angle = 0.5646 -E_dihed = 1.1543 E_impro = 0.0000 E_vdwl = 695.8693 -E_coul = 14955.4315 E_long = -19649.5608 Press = -1133.7227 -Volume = 10852.5093 + 2 1.09008 1.00811e-06 + 4 0.945072 0 + 5 1.00008 5.35231e-06 + 6 109.47 0.000475573 +---------------- Step 10000 ----- CPU = 34.3281 (sec) ---------------- +TotEng = -3362.8232 KinEng = 659.6212 Temp = 304.5265 +PotEng = -4022.4444 E_bond = 0.3631 E_angle = 3.0795 +E_dihed = 0.7941 E_impro = 0.0000 E_vdwl = 759.8344 +E_coul = 14864.4785 E_long = -19650.9941 Press = -297.7004 +Volume = 11001.9028 SHAKE stats (type/ave/delta) on step 15000 - 2 1.09002 8.74147e-07 - 4 0.945015 0 - 5 1.00002 7.53763e-06 - 6 109.47 0.000719878 ----------------- Step 15000 ----- CPU = 41.1532 (sec) ---------------- -TotEng = -3355.0683 KinEng = 644.8247 Temp = 297.6954 -PotEng = -3999.8930 E_bond = 0.0112 E_angle = 2.2050 -E_dihed = 0.0885 E_impro = 0.0000 E_vdwl = 744.0030 -E_coul = 14905.3339 E_long = -19651.5346 Press = -412.3518 -Volume = 10967.7501 -SHAKE stats (type/ave/delta) on step 20000 - 2 1.08991 1.14671e-06 - 4 0.944924 5.55112e-16 - 5 0.999921 5.53079e-06 - 6 109.47 0.000464729 ----------------- Step 20000 ----- CPU = 54.8916 (sec) ---------------- -TotEng = -3323.6005 KinEng = 667.1655 Temp = 308.0094 -PotEng = -3990.7660 E_bond = 0.4638 E_angle = 3.0360 -E_dihed = 1.1158 E_impro = 0.0000 E_vdwl = 753.4071 -E_coul = 14901.5474 E_long = -19650.3362 Press = -152.1080 -Volume = 10939.9242 -SHAKE stats (type/ave/delta) on step 25000 - 2 1.09002 3.46079e-07 - 4 0.94502 0 - 5 1.00002 3.92959e-06 - 6 109.47 0.000357799 ----------------- Step 25000 ----- CPU = 68.7749 (sec) ---------------- -TotEng = -3400.8492 KinEng = 653.1481 Temp = 301.5380 -PotEng = -4053.9973 E_bond = 0.0765 E_angle = 1.1034 -E_dihed = 2.1173 E_impro = 0.0000 E_vdwl = 754.7374 -E_coul = 14839.6671 E_long = -19651.6990 Press = -686.0974 -Volume = 10943.1181 -SHAKE stats (type/ave/delta) on step 30000 - 2 1.08995 1.58859e-06 - 4 0.944959 0 - 5 0.999958 5.28533e-06 - 6 109.47 0.000482186 ----------------- Step 30000 ----- CPU = 82.1616 (sec) ---------------- -TotEng = -3326.6443 KinEng = 666.1477 Temp = 307.5395 -PotEng = -3992.7920 E_bond = 0.1304 E_angle = 4.1951 -E_dihed = 1.6753 E_impro = 0.0000 E_vdwl = 765.3654 -E_coul = 14884.9052 E_long = -19649.0635 Press = -320.6762 -Volume = 11139.0340 -SHAKE stats (type/ave/delta) on step 35000 - 2 1.09002 1.78235e-06 - 4 0.945019 0 - 5 1.00002 8.9064e-06 - 6 109.47 0.000789419 ----------------- Step 35000 ----- CPU = 95.3022 (sec) ---------------- -TotEng = -3297.7620 KinEng = 673.6980 Temp = 311.0253 -PotEng = -3971.4600 E_bond = 0.8471 E_angle = 2.1768 -E_dihed = 0.0894 E_impro = 0.0000 E_vdwl = 731.5289 -E_coul = 14944.6770 E_long = -19650.7793 Press = -502.4334 -Volume = 11076.9061 -SHAKE stats (type/ave/delta) on step 40000 - 2 1.09003 1.26924e-06 - 4 0.945028 0 - 5 1.00003 1.47204e-05 - 6 109.47 0.00114625 ----------------- Step 40000 ----- CPU = 109.0756 (sec) ---------------- -TotEng = -3303.3352 KinEng = 676.0197 Temp = 312.0972 -PotEng = -3979.3549 E_bond = 0.0436 E_angle = 4.2183 -E_dihed = 2.9994 E_impro = 0.0000 E_vdwl = 733.6119 -E_coul = 14930.1106 E_long = -19650.3388 Press = -578.3384 -Volume = 11047.6607 -SHAKE stats (type/ave/delta) on step 45000 - 2 1.09001 6.26693e-07 - 4 0.945006 0 - 5 1.00001 5.25906e-06 - 6 109.47 0.000520095 ----------------- Step 45000 ----- CPU = 123.1216 (sec) ---------------- -TotEng = -3304.3671 KinEng = 649.1222 Temp = 299.6794 -PotEng = -3953.4893 E_bond = 0.6637 E_angle = 4.4704 -E_dihed = 1.4889 E_impro = 0.0000 E_vdwl = 721.9330 -E_coul = 14967.6276 E_long = -19649.6729 Press = -562.2744 -Volume = 11029.3559 -SHAKE stats (type/ave/delta) on step 50000 - 2 1.08998 1.05948e-05 - 4 0.944986 0 - 5 0.999986 1.33278e-05 - 6 109.47 0.00114061 ----------------- Step 50000 ----- CPU = 137.0772 (sec) ---------------- -TotEng = -3312.1277 KinEng = 675.6043 Temp = 311.9054 -PotEng = -3987.7320 E_bond = 0.9279 E_angle = 1.9885 -E_dihed = 0.2728 E_impro = 0.0000 E_vdwl = 774.2190 -E_coul = 14884.8654 E_long = -19650.0055 Press = 343.0839 -Volume = 11049.2536 -SHAKE stats (type/ave/delta) on step 55000 - 2 1.08998 1.81723e-07 - 4 0.944983 0 - 5 0.999983 4.02764e-06 - 6 109.47 0.000381373 ----------------- Step 55000 ----- CPU = 151.2410 (sec) ---------------- -TotEng = -3405.6299 KinEng = 643.1156 Temp = 296.9064 -PotEng = -4048.7455 E_bond = 0.3215 E_angle = 2.8723 -E_dihed = 0.7979 E_impro = 0.0000 E_vdwl = 786.0754 -E_coul = 14807.6695 E_long = -19646.4821 Press = 300.6264 -Volume = 10693.8232 -SHAKE stats (type/ave/delta) on step 60000 - 2 1.08994 1.11807e-06 - 4 0.944946 0 - 5 0.999944 6.34293e-06 - 6 109.47 0.000482486 ----------------- Step 60000 ----- CPU = 165.2480 (sec) ---------------- -TotEng = -3403.4621 KinEng = 656.6099 Temp = 303.1363 -PotEng = -4060.0720 E_bond = 0.7644 E_angle = 6.4483 -E_dihed = 0.1281 E_impro = 0.0000 E_vdwl = 730.5979 -E_coul = 14850.1487 E_long = -19648.1594 Press = -1326.5799 -Volume = 10861.1991 -SHAKE stats (type/ave/delta) on step 65000 - 2 1.0901 2.0292e-06 - 4 0.945082 0 - 5 1.00009 4.9816e-06 - 6 109.47 0.000444053 ----------------- Step 65000 ----- CPU = 179.0666 (sec) ---------------- -TotEng = -3352.2905 KinEng = 664.5268 Temp = 306.7913 -PotEng = -4016.8173 E_bond = 0.1004 E_angle = 6.0405 -E_dihed = 1.7117 E_impro = 0.0000 E_vdwl = 799.6023 -E_coul = 14826.6807 E_long = -19650.9529 Press = 382.5095 -Volume = 10978.6672 -SHAKE stats (type/ave/delta) on step 70000 - 2 1.08994 3.30997e-07 - 4 0.94495 0 - 5 0.999948 5.20316e-06 - 6 109.47 0.00041032 ----------------- Step 70000 ----- CPU = 193.1869 (sec) ---------------- -TotEng = -3346.2031 KinEng = 632.0275 Temp = 291.7874 -PotEng = -3978.2307 E_bond = 0.7190 E_angle = 7.8441 -E_dihed = 0.9343 E_impro = 0.0000 E_vdwl = 832.8158 -E_coul = 14828.0626 E_long = -19648.6064 Press = 1377.4062 -Volume = 10967.4799 -SHAKE stats (type/ave/delta) on step 75000 - 2 1.08997 1.11843e-06 - 4 0.944974 0 - 5 0.999973 6.46982e-06 - 6 109.47 0.000561426 ----------------- Step 75000 ----- CPU = 206.9458 (sec) ---------------- -TotEng = -3375.5149 KinEng = 651.0587 Temp = 300.5735 -PotEng = -4026.5736 E_bond = 0.7324 E_angle = 4.5549 -E_dihed = 0.3556 E_impro = 0.0000 E_vdwl = 777.4752 -E_coul = 14839.6107 E_long = -19649.3024 Press = -169.1232 -Volume = 11046.7181 -SHAKE stats (type/ave/delta) on step 80000 - 2 1.09003 1.55905e-06 - 4 0.94503 0 - 5 1.00003 1.00091e-05 - 6 109.47 0.00123386 ----------------- Step 80000 ----- CPU = 220.7368 (sec) ---------------- -TotEng = -3390.1904 KinEng = 641.6400 Temp = 296.2251 -PotEng = -4031.8304 E_bond = 0.1823 E_angle = 5.3298 -E_dihed = 0.3127 E_impro = 0.0000 E_vdwl = 783.4052 -E_coul = 14830.6922 E_long = -19651.7525 Press = 164.4978 -Volume = 10824.6903 -SHAKE stats (type/ave/delta) on step 85000 - 2 1.09007 2.08285e-06 - 4 0.945057 0 - 5 1.00006 7.79973e-06 - 6 109.47 0.000814066 ----------------- Step 85000 ----- CPU = 234.8095 (sec) ---------------- -TotEng = -3339.4384 KinEng = 637.0556 Temp = 294.1087 -PotEng = -3976.4941 E_bond = 0.2638 E_angle = 6.7693 -E_dihed = 1.8531 E_impro = 0.0000 E_vdwl = 737.7235 -E_coul = 14928.4301 E_long = -19651.5338 Press = -458.3754 -Volume = 10955.5653 -SHAKE stats (type/ave/delta) on step 90000 - 2 1.09015 1.23839e-06 - 4 0.945141 0 - 5 1.00014 1.55069e-05 - 6 109.47 0.00125161 ----------------- Step 90000 ----- CPU = 248.9100 (sec) ---------------- -TotEng = -3289.4824 KinEng = 687.4961 Temp = 317.3955 -PotEng = -3976.9785 E_bond = 0.6402 E_angle = 4.2373 -E_dihed = 0.2454 E_impro = 0.0000 E_vdwl = 761.4551 -E_coul = 14904.3831 E_long = -19647.9396 Press = 439.9040 -Volume = 10702.9545 -SHAKE stats (type/ave/delta) on step 95000 - 2 1.08995 2.33126e-06 - 4 0.944958 0 - 5 0.999956 5.38984e-06 - 6 109.47 0.000727539 ----------------- Step 95000 ----- CPU = 262.6808 (sec) ---------------- -TotEng = -3366.8314 KinEng = 619.6494 Temp = 286.0727 -PotEng = -3986.4808 E_bond = 0.1195 E_angle = 5.1707 -E_dihed = 0.3213 E_impro = 0.0000 E_vdwl = 777.8304 -E_coul = 14878.7924 E_long = -19648.7152 Press = 75.4756 -Volume = 11017.5955 -SHAKE stats (type/ave/delta) on step 100000 - 2 1.09002 2.5552e-06 - 4 0.945017 0 - 5 1.00002 9.85104e-06 - 6 109.47 0.000677927 ----------------- Step 100000 ----- CPU = 277.0617 (sec) ---------------- -TotEng = -3347.2113 KinEng = 638.4597 Temp = 294.7569 -PotEng = -3985.6710 E_bond = 0.1907 E_angle = 3.8699 -E_dihed = 0.5415 E_impro = 0.0000 E_vdwl = 786.1456 -E_coul = 14873.1907 E_long = -19649.6095 Press = 542.5511 -Volume = 10891.0239 -SHAKE stats (type/ave/delta) on step 105000 - 2 1.08992 1.90256e-07 - 4 0.944934 0 - 5 0.999931 4.01214e-06 - 6 109.47 0.000383316 ----------------- Step 105000 ----- CPU = 290.9779 (sec) ---------------- -TotEng = -3342.1705 KinEng = 665.1911 Temp = 307.0979 -PotEng = -4007.3615 E_bond = 1.6214 E_angle = 3.9188 -E_dihed = 0.4793 E_impro = 0.0000 E_vdwl = 812.9954 -E_coul = 14819.9449 E_long = -19646.3213 Press = 972.7473 -Volume = 10774.6255 -SHAKE stats (type/ave/delta) on step 110000 - 2 1.09004 2.56317e-07 - 4 0.945036 0 - 5 1.00004 5.45692e-06 - 6 109.47 0.00049246 ----------------- Step 110000 ----- CPU = 305.2740 (sec) ---------------- -TotEng = -3345.0873 KinEng = 671.1425 Temp = 309.8455 -PotEng = -4016.2297 E_bond = 0.9017 E_angle = 2.7858 -E_dihed = 0.1913 E_impro = 0.0000 E_vdwl = 742.5671 -E_coul = 14880.4990 E_long = -19643.1746 Press = -567.7694 -Volume = 11015.3161 -SHAKE stats (type/ave/delta) on step 115000 - 2 1.08998 1.44985e-06 - 4 0.944985 0 - 5 0.999985 4.54078e-06 - 6 109.47 0.000524732 ----------------- Step 115000 ----- CPU = 319.5803 (sec) ---------------- -TotEng = -3314.5344 KinEng = 629.3658 Temp = 290.5585 -PotEng = -3943.9003 E_bond = 0.3438 E_angle = 4.3272 -E_dihed = 0.1787 E_impro = 0.0000 E_vdwl = 768.0132 -E_coul = 14933.1392 E_long = -19649.9024 Press = 572.9761 -Volume = 10787.1820 -SHAKE stats (type/ave/delta) on step 120000 - 2 1.08987 2.44107e-06 - 4 0.944891 0 - 5 0.999886 5.74537e-06 - 6 109.47 0.000537249 ----------------- Step 120000 ----- CPU = 333.7175 (sec) ---------------- -TotEng = -3273.2579 KinEng = 695.1517 Temp = 320.9298 -PotEng = -3968.4095 E_bond = 0.1188 E_angle = 2.9152 -E_dihed = 0.4568 E_impro = 0.0000 E_vdwl = 760.6498 -E_coul = 14916.8126 E_long = -19649.3627 Press = 152.2565 -Volume = 11088.1223 -SHAKE stats (type/ave/delta) on step 125000 - 2 1.09005 2.62005e-06 + 2 1.09005 2.02188e-07 4 0.945043 0 - 5 1.00005 8.89526e-06 - 6 109.47 0.000782528 ----------------- Step 125000 ----- CPU = 348.6213 (sec) ---------------- -TotEng = -3357.4529 KinEng = 617.6187 Temp = 285.1353 -PotEng = -3975.0717 E_bond = 1.2244 E_angle = 2.5256 -E_dihed = 0.5909 E_impro = 0.0000 E_vdwl = 728.3795 -E_coul = 14944.5598 E_long = -19652.3518 Press = -1011.9332 -Volume = 11072.2143 + 5 1.00005 3.72393e-06 + 6 109.47 0.000357467 +---------------- Step 15000 ----- CPU = 52.0563 (sec) ---------------- +TotEng = -3344.4972 KinEng = 644.0539 Temp = 297.3395 +PotEng = -3988.5510 E_bond = 0.1152 E_angle = 5.4517 +E_dihed = 0.1351 E_impro = 0.0000 E_vdwl = 752.1006 +E_coul = 14903.2874 E_long = -19649.6410 Press = 104.9043 +Volume = 10717.3651 +SHAKE stats (type/ave/delta) on step 20000 + 2 1.09001 3.43197e-07 + 4 0.94501 0 + 5 1.00001 5.12419e-06 + 6 109.47 0.000411278 +---------------- Step 20000 ----- CPU = 70.2822 (sec) ---------------- +TotEng = -3309.9311 KinEng = 634.0117 Temp = 292.7034 +PotEng = -3943.9428 E_bond = 0.6549 E_angle = 1.2339 +E_dihed = 1.4649 E_impro = 0.0000 E_vdwl = 766.6046 +E_coul = 14936.4086 E_long = -19650.3097 Press = 214.5901 +Volume = 11091.3747 +SHAKE stats (type/ave/delta) on step 25000 + 2 1.09004 9.44767e-07 + 4 0.945034 0 + 5 1.00004 7.71601e-06 + 6 109.47 0.000758835 +---------------- Step 25000 ----- CPU = 88.1768 (sec) ---------------- +TotEng = -3338.0595 KinEng = 640.1397 Temp = 295.5325 +PotEng = -3978.1992 E_bond = 0.0661 E_angle = 3.7442 +E_dihed = 0.8700 E_impro = 0.0000 E_vdwl = 775.9187 +E_coul = 14890.8203 E_long = -19649.6185 Press = 423.7909 +Volume = 10944.7617 +SHAKE stats (type/ave/delta) on step 30000 + 2 1.09007 4.21852e-07 + 4 0.945056 0 + 5 1.00006 9.44963e-06 + 6 109.47 0.000665256 +---------------- Step 30000 ----- CPU = 105.7526 (sec) ---------------- +TotEng = -3391.5598 KinEng = 616.2131 Temp = 284.4863 +PotEng = -4007.7729 E_bond = 0.3056 E_angle = 2.1883 +E_dihed = 0.7246 E_impro = 0.0000 E_vdwl = 754.9919 +E_coul = 14885.3389 E_long = -19651.3222 Press = -662.2072 +Volume = 11061.7817 +SHAKE stats (type/ave/delta) on step 35000 + 2 1.08996 3.26781e-07 + 4 0.944964 0 + 5 0.999963 3.9358e-06 + 6 109.47 0.000373719 +---------------- Step 35000 ----- CPU = 123.7341 (sec) ---------------- +TotEng = -3358.6341 KinEng = 631.8835 Temp = 291.7208 +PotEng = -3990.5175 E_bond = 0.2743 E_angle = 4.7829 +E_dihed = 0.9861 E_impro = 0.0000 E_vdwl = 789.7555 +E_coul = 14864.3189 E_long = -19650.6352 Press = 41.6126 +Volume = 11256.4284 +SHAKE stats (type/ave/delta) on step 40000 + 2 1.08994 1.46769e-07 + 4 0.944945 0 + 5 0.999942 7.93499e-06 + 6 109.47 0.0007454 +---------------- Step 40000 ----- CPU = 141.4525 (sec) ---------------- +TotEng = -3351.1067 KinEng = 639.0888 Temp = 295.0473 +PotEng = -3990.1954 E_bond = 0.3839 E_angle = 1.7442 +E_dihed = 0.0891 E_impro = 0.0000 E_vdwl = 725.4727 +E_coul = 14934.0757 E_long = -19651.9610 Press = -526.9546 +Volume = 10908.5939 +SHAKE stats (type/ave/delta) on step 45000 + 2 1.09003 3.51262e-07 + 4 0.945027 0 + 5 1.00003 5.21681e-06 + 6 109.47 0.000455042 +---------------- Step 45000 ----- CPU = 159.1290 (sec) ---------------- +TotEng = -3311.0759 KinEng = 650.4957 Temp = 300.3135 +PotEng = -3961.5715 E_bond = 0.0533 E_angle = 2.2809 +E_dihed = 1.0644 E_impro = 0.0000 E_vdwl = 787.3174 +E_coul = 14898.9505 E_long = -19651.2380 Press = 780.4593 +Volume = 10928.0661 +SHAKE stats (type/ave/delta) on step 50000 + 2 1.09003 1.55424e-06 + 4 0.945026 0 + 5 1.00003 5.91747e-06 + 6 109.47 0.000496714 +---------------- Step 50000 ----- CPU = 176.9750 (sec) ---------------- +TotEng = -3405.5296 KinEng = 605.1197 Temp = 279.3649 +PotEng = -4010.6493 E_bond = 0.1066 E_angle = 3.1506 +E_dihed = 0.8105 E_impro = 0.0000 E_vdwl = 713.9830 +E_coul = 14920.1399 E_long = -19648.8399 Press = -986.0807 +Volume = 10836.7154 +SHAKE stats (type/ave/delta) on step 55000 + 2 1.08984 2.70595e-07 + 4 0.944865 0 + 5 0.999858 4.88512e-06 + 6 109.47 0.000381783 +---------------- Step 55000 ----- CPU = 195.0021 (sec) ---------------- +TotEng = -3335.7217 KinEng = 661.9364 Temp = 305.5954 +PotEng = -3997.6581 E_bond = 0.0220 E_angle = 4.3308 +E_dihed = 0.9005 E_impro = 0.0000 E_vdwl = 779.9565 +E_coul = 14868.1627 E_long = -19651.0306 Press = 413.5567 +Volume = 10844.9303 +SHAKE stats (type/ave/delta) on step 60000 + 2 1.08999 5.97122e-07 + 4 0.944996 0 + 5 0.999997 6.03831e-06 + 6 109.47 0.000686328 +---------------- Step 60000 ----- CPU = 212.3697 (sec) ---------------- +TotEng = -3327.0969 KinEng = 660.0552 Temp = 304.7269 +PotEng = -3987.1521 E_bond = 0.8225 E_angle = 5.6257 +E_dihed = 0.5016 E_impro = 0.0000 E_vdwl = 740.6608 +E_coul = 14912.5846 E_long = -19647.3472 Press = -473.2737 +Volume = 11096.9871 +SHAKE stats (type/ave/delta) on step 65000 + 2 1.09007 8.25332e-07 + 4 0.94506 0 + 5 1.00006 7.0045e-06 + 6 109.47 0.000583107 +---------------- Step 65000 ----- CPU = 229.9318 (sec) ---------------- +TotEng = -3408.2167 KinEng = 612.6880 Temp = 282.8589 +PotEng = -4020.9047 E_bond = 0.8594 E_angle = 6.5944 +E_dihed = 1.6574 E_impro = 0.0000 E_vdwl = 768.4024 +E_coul = 14852.1041 E_long = -19650.5225 Press = -188.4155 +Volume = 10978.7646 +SHAKE stats (type/ave/delta) on step 70000 + 2 1.09009 8.5687e-07 + 4 0.945078 0 + 5 1.00008 7.76019e-06 + 6 109.47 0.000550077 +---------------- Step 70000 ----- CPU = 247.2927 (sec) ---------------- +TotEng = -3390.7158 KinEng = 668.6482 Temp = 308.6940 +PotEng = -4059.3640 E_bond = 2.0285 E_angle = 3.5723 +E_dihed = 0.1116 E_impro = 0.0000 E_vdwl = 824.1538 +E_coul = 14760.0387 E_long = -19649.2689 Press = 638.7814 +Volume = 10909.0596 +SHAKE stats (type/ave/delta) on step 75000 + 2 1.08992 3.92282e-06 + 4 0.944932 0 + 5 0.999928 9.85224e-06 + 6 109.47 0.000806091 +---------------- Step 75000 ----- CPU = 264.6733 (sec) ---------------- +TotEng = -3326.3563 KinEng = 660.6461 Temp = 304.9996 +PotEng = -3987.0023 E_bond = 0.4199 E_angle = 4.3101 +E_dihed = 0.9664 E_impro = 0.0000 E_vdwl = 709.1912 +E_coul = 14943.2447 E_long = -19645.1346 Press = -1045.4865 +Volume = 11010.7935 +SHAKE stats (type/ave/delta) on step 80000 + 2 1.08989 1.41585e-06 + 4 0.944904 0 + 5 0.9999 7.51051e-06 + 6 109.47 0.000612755 +---------------- Step 80000 ----- CPU = 282.0190 (sec) ---------------- +TotEng = -3309.1676 KinEng = 659.4792 Temp = 304.4609 +PotEng = -3968.6468 E_bond = 2.0108 E_angle = 5.7642 +E_dihed = 0.3411 E_impro = 0.0000 E_vdwl = 777.5091 +E_coul = 14895.8826 E_long = -19650.1546 Press = 242.6489 +Volume = 11001.1983 +SHAKE stats (type/ave/delta) on step 85000 + 2 1.08996 2.96327e-06 + 4 0.944961 0 + 5 0.99996 8.41247e-06 + 6 109.47 0.000701393 +---------------- Step 85000 ----- CPU = 299.3496 (sec) ---------------- +TotEng = -3384.0361 KinEng = 618.2097 Temp = 285.4081 +PotEng = -4002.2458 E_bond = 1.3690 E_angle = 5.1838 +E_dihed = 0.4598 E_impro = 0.0000 E_vdwl = 747.0303 +E_coul = 14893.7266 E_long = -19650.0153 Press = -353.8847 +Volume = 10934.6493 +SHAKE stats (type/ave/delta) on step 90000 + 2 1.09002 1.24769e-06 + 4 0.945015 0 + 5 1.00002 6.08765e-06 + 6 109.47 0.000520392 +---------------- Step 90000 ----- CPU = 316.4494 (sec) ---------------- +TotEng = -3382.1917 KinEng = 651.2562 Temp = 300.6646 +PotEng = -4033.4479 E_bond = 0.6709 E_angle = 6.8962 +E_dihed = 0.1998 E_impro = 0.0000 E_vdwl = 780.5830 +E_coul = 14827.2431 E_long = -19649.0409 Press = 16.2704 +Volume = 11043.7827 +SHAKE stats (type/ave/delta) on step 95000 + 2 1.08994 7.76933e-07 + 4 0.944947 0 + 5 0.999945 5.97197e-06 + 6 109.47 0.000487747 +---------------- Step 95000 ----- CPU = 333.3476 (sec) ---------------- +TotEng = -3354.6839 KinEng = 629.3995 Temp = 290.5741 +PotEng = -3984.0834 E_bond = 1.5087 E_angle = 4.0078 +E_dihed = 1.3620 E_impro = 0.0000 E_vdwl = 771.4224 +E_coul = 14887.2213 E_long = -19649.6055 Press = 43.3436 +Volume = 10885.3772 +SHAKE stats (type/ave/delta) on step 100000 + 2 1.08993 2.38655e-06 + 4 0.944939 0 + 5 0.999936 8.40877e-06 + 6 109.47 0.000774383 +---------------- Step 100000 ----- CPU = 350.3976 (sec) ---------------- +TotEng = -3368.4117 KinEng = 634.6483 Temp = 292.9973 +PotEng = -4003.0599 E_bond = 3.5802 E_angle = 4.0412 +E_dihed = 1.5829 E_impro = 0.0000 E_vdwl = 808.6192 +E_coul = 14826.3345 E_long = -19647.2178 Press = 1077.8095 +Volume = 10993.9730 +SHAKE stats (type/ave/delta) on step 105000 + 2 1.08989 1.07731e-06 + 4 0.944904 0 + 5 0.999899 3.53588e-06 + 6 109.47 0.000363903 +---------------- Step 105000 ----- CPU = 367.4755 (sec) ---------------- +TotEng = -3347.7531 KinEng = 645.0285 Temp = 297.7895 +PotEng = -3992.7815 E_bond = 0.1983 E_angle = 2.0272 +E_dihed = 1.4923 E_impro = 0.0000 E_vdwl = 762.4437 +E_coul = 14890.3386 E_long = -19649.2816 Press = -61.7665 +Volume = 11123.6463 +SHAKE stats (type/ave/delta) on step 110000 + 2 1.08991 6.82986e-07 + 4 0.944919 0 + 5 0.999915 3.9066e-06 + 6 109.47 0.00040522 +---------------- Step 110000 ----- CPU = 384.4230 (sec) ---------------- +TotEng = -3316.4516 KinEng = 648.9796 Temp = 299.6136 +PotEng = -3965.4312 E_bond = 0.3206 E_angle = 3.0437 +E_dihed = 0.7646 E_impro = 0.0000 E_vdwl = 783.9336 +E_coul = 14897.9694 E_long = -19651.4631 Press = 383.9889 +Volume = 11111.1625 +SHAKE stats (type/ave/delta) on step 115000 + 2 1.09002 2.02903e-06 + 4 0.945013 0 + 5 1.00001 6.82439e-06 + 6 109.47 0.000650583 +---------------- Step 115000 ----- CPU = 401.6128 (sec) ---------------- +TotEng = -3293.3012 KinEng = 690.5597 Temp = 318.8098 +PotEng = -3983.8610 E_bond = 0.1719 E_angle = 5.9061 +E_dihed = 0.0690 E_impro = 0.0000 E_vdwl = 764.2629 +E_coul = 14896.0334 E_long = -19650.3043 Press = 381.4598 +Volume = 10797.4638 +SHAKE stats (type/ave/delta) on step 120000 + 2 1.09004 6.77706e-07 + 4 0.945036 0 + 5 1.00004 4.74544e-06 + 6 109.47 0.000427904 +---------------- Step 120000 ----- CPU = 418.6131 (sec) ---------------- +TotEng = -3369.6446 KinEng = 651.4555 Temp = 300.7566 +PotEng = -4021.1001 E_bond = 1.6510 E_angle = 5.3099 +E_dihed = 0.6253 E_impro = 0.0000 E_vdwl = 751.0759 +E_coul = 14870.9262 E_long = -19650.6884 Press = -428.2295 +Volume = 11043.9712 +SHAKE stats (type/ave/delta) on step 125000 + 2 1.09 3.83817e-06 + 4 0.945 0 + 5 1 6.45836e-06 + 6 109.47 0.000698506 +---------------- Step 125000 ----- CPU = 435.7319 (sec) ---------------- +TotEng = -3301.3982 KinEng = 646.4921 Temp = 298.4652 +PotEng = -3947.8903 E_bond = 0.6267 E_angle = 6.0742 +E_dihed = 0.4229 E_impro = 0.0000 E_vdwl = 714.0721 +E_coul = 14982.2247 E_long = -19651.3109 Press = -490.0232 +Volume = 10941.1052 SHAKE stats (type/ave/delta) on step 130000 - 2 1.09001 7.02353e-07 - 4 0.945012 0 - 5 1.00001 5.03105e-06 - 6 109.47 0.000434058 ----------------- Step 130000 ----- CPU = 362.8548 (sec) ---------------- -TotEng = -3330.1957 KinEng = 673.4597 Temp = 310.9153 -PotEng = -4003.6554 E_bond = 0.2676 E_angle = 5.5029 -E_dihed = 0.1577 E_impro = 0.0000 E_vdwl = 823.1459 -E_coul = 14816.0943 E_long = -19648.8239 Press = 1250.9604 -Volume = 10842.2464 + 2 1.09006 1.6549e-06 + 4 0.945053 0 + 5 1.00006 6.21817e-06 + 6 109.47 0.000533381 +---------------- Step 130000 ----- CPU = 452.7258 (sec) ---------------- +TotEng = -3420.6850 KinEng = 599.3010 Temp = 276.6785 +PotEng = -4019.9860 E_bond = 2.2410 E_angle = 3.3364 +E_dihed = 0.4715 E_impro = 0.0000 E_vdwl = 735.6483 +E_coul = 14887.0377 E_long = -19648.7210 Press = -741.5765 +Volume = 10837.9588 SHAKE stats (type/ave/delta) on step 135000 - 2 1.09001 4.08332e-07 - 4 0.945011 0 - 5 1.00001 4.44922e-06 - 6 109.47 0.000444651 ----------------- Step 135000 ----- CPU = 377.5185 (sec) ---------------- -TotEng = -3363.6945 KinEng = 637.0354 Temp = 294.0993 -PotEng = -4000.7299 E_bond = 0.7266 E_angle = 2.2873 -E_dihed = 0.5448 E_impro = 0.0000 E_vdwl = 810.2587 -E_coul = 14835.7102 E_long = -19650.2575 Press = 972.6827 -Volume = 10949.6488 + 2 1.08991 3.15978e-06 + 4 0.944916 0 + 5 0.999915 9.78139e-06 + 6 109.47 0.000801012 +---------------- Step 135000 ----- CPU = 469.8922 (sec) ---------------- +TotEng = -3392.1878 KinEng = 641.7313 Temp = 296.2673 +PotEng = -4033.9192 E_bond = 1.4786 E_angle = 4.7596 +E_dihed = 0.1500 E_impro = 0.0000 E_vdwl = 807.6927 +E_coul = 14800.7139 E_long = -19648.7140 Press = 980.1387 +Volume = 10767.9524 SHAKE stats (type/ave/delta) on step 140000 - 2 1.09011 8.57841e-07 - 4 0.945096 0 - 5 1.0001 5.11795e-06 - 6 109.47 0.000422499 ----------------- Step 140000 ----- CPU = 391.6757 (sec) ---------------- -TotEng = -3337.2582 KinEng = 644.1550 Temp = 297.3862 -PotEng = -3981.4132 E_bond = 0.3375 E_angle = 2.9838 -E_dihed = 0.3700 E_impro = 0.0000 E_vdwl = 742.1679 -E_coul = 14923.0258 E_long = -19650.2983 Press = -482.1533 -Volume = 11189.3715 + 2 1.08994 1.74402e-07 + 4 0.944949 0 + 5 0.999947 4.43585e-06 + 6 109.47 0.000406818 +---------------- Step 140000 ----- CPU = 486.8755 (sec) ---------------- +TotEng = -3273.9320 KinEng = 662.9852 Temp = 306.0795 +PotEng = -3936.9172 E_bond = 0.8083 E_angle = 3.9908 +E_dihed = 0.2723 E_impro = 0.0000 E_vdwl = 713.2497 +E_coul = 14994.4545 E_long = -19649.6927 Press = -830.5314 +Volume = 11001.1616 SHAKE stats (type/ave/delta) on step 145000 - 2 1.08991 7.10909e-07 - 4 0.944925 0 - 5 0.999921 5.31047e-06 - 6 109.47 0.000404097 ----------------- Step 145000 ----- CPU = 406.0205 (sec) ---------------- -TotEng = -3348.3359 KinEng = 642.4030 Temp = 296.5774 -PotEng = -3990.7389 E_bond = 0.7204 E_angle = 3.6886 -E_dihed = 0.4275 E_impro = 0.0000 E_vdwl = 708.4117 -E_coul = 14944.0093 E_long = -19647.9965 Press = -1309.4007 -Volume = 11190.6891 + 2 1.09002 2.43032e-06 + 4 0.945017 0 + 5 1.00002 8.24299e-06 + 6 109.47 0.000529566 +---------------- Step 145000 ----- CPU = 504.6737 (sec) ---------------- +TotEng = -3340.6528 KinEng = 659.9184 Temp = 304.6637 +PotEng = -4000.5713 E_bond = 2.4279 E_angle = 3.3008 +E_dihed = 0.2371 E_impro = 0.0000 E_vdwl = 729.5639 +E_coul = 14913.5256 E_long = -19649.6266 Press = -1026.7070 +Volume = 10960.0590 SHAKE stats (type/ave/delta) on step 150000 - 2 1.09007 3.07556e-06 - 4 0.945062 0 - 5 1.00007 1.03352e-05 - 6 109.47 0.000730969 ----------------- Step 150000 ----- CPU = 419.9186 (sec) ---------------- -TotEng = -3370.2647 KinEng = 642.3789 Temp = 296.5663 -PotEng = -4012.6436 E_bond = 0.1979 E_angle = 4.7501 -E_dihed = 0.4435 E_impro = 0.0000 E_vdwl = 777.3831 -E_coul = 14855.2441 E_long = -19650.6624 Press = -188.7976 -Volume = 11114.2076 + 2 1.0899 4.57602e-08 + 4 0.944911 0 + 5 0.999907 4.07138e-06 + 6 109.47 0.000325138 +---------------- Step 150000 ----- CPU = 522.3080 (sec) ---------------- +TotEng = -3341.6702 KinEng = 657.1387 Temp = 303.3804 +PotEng = -3998.8089 E_bond = 0.7359 E_angle = 1.7851 +E_dihed = 1.3124 E_impro = 0.0000 E_vdwl = 777.8366 +E_coul = 14870.1765 E_long = -19650.6554 Press = 412.0281 +Volume = 10688.6866 SHAKE stats (type/ave/delta) on step 155000 - 2 1.0901 2.2078e-06 - 4 0.945086 0 - 5 1.00009 4.97559e-06 - 6 109.47 0.000543654 ----------------- Step 155000 ----- CPU = 434.0142 (sec) ---------------- -TotEng = -3282.5877 KinEng = 700.6744 Temp = 323.4795 -PotEng = -3983.2621 E_bond = 0.7349 E_angle = 4.9854 -E_dihed = 1.5244 E_impro = 0.0000 E_vdwl = 747.2707 -E_coul = 14910.0092 E_long = -19647.7866 Press = -211.3977 -Volume = 11095.4243 -SHAKE stats (type/ave/delta) on step 160000 - 2 1.08998 7.32266e-06 - 4 0.944985 0 - 5 0.999978 1.36451e-05 - 6 109.47 0.00150335 ----------------- Step 160000 ----- CPU = 447.8991 (sec) ---------------- -TotEng = -3325.4104 KinEng = 657.7665 Temp = 303.6702 -PotEng = -3983.1769 E_bond = 0.1532 E_angle = 2.7782 -E_dihed = 0.2772 E_impro = 0.0000 E_vdwl = 774.7525 -E_coul = 14887.2442 E_long = -19648.3822 Press = 211.2838 -Volume = 10993.5305 -SHAKE stats (type/ave/delta) on step 165000 - 2 1.08998 4.06926e-06 - 4 0.944987 0 - 5 0.999987 5.55644e-06 - 6 109.47 0.000638482 ----------------- Step 165000 ----- CPU = 462.2225 (sec) ---------------- -TotEng = -3364.4139 KinEng = 665.2933 Temp = 307.1451 -PotEng = -4029.7072 E_bond = 0.6823 E_angle = 6.8172 -E_dihed = 0.7759 E_impro = 0.0000 E_vdwl = 789.2882 -E_coul = 14822.6703 E_long = -19649.9411 Press = 228.3229 -Volume = 10915.7600 -SHAKE stats (type/ave/delta) on step 170000 - 2 1.09002 3.02821e-06 - 4 0.945023 0 - 5 1.00002 7.70476e-06 - 6 109.47 0.000869178 ----------------- Step 170000 ----- CPU = 476.2581 (sec) ---------------- -TotEng = -3295.9072 KinEng = 630.1211 Temp = 290.9072 -PotEng = -3926.0283 E_bond = 0.2178 E_angle = 5.1358 -E_dihed = 0.5623 E_impro = 0.0000 E_vdwl = 702.2632 -E_coul = 15016.6185 E_long = -19650.8258 Press = -1027.4542 -Volume = 11244.6115 -SHAKE stats (type/ave/delta) on step 175000 - 2 1.08999 1.04569e-06 - 4 0.944989 0 - 5 0.999989 4.86035e-06 - 6 109.47 0.000434028 ----------------- Step 175000 ----- CPU = 489.9075 (sec) ---------------- -TotEng = -3390.4514 KinEng = 641.3684 Temp = 296.0997 -PotEng = -4031.8198 E_bond = 1.7247 E_angle = 5.3118 -E_dihed = 0.7177 E_impro = 0.0000 E_vdwl = 856.8771 -E_coul = 14755.7174 E_long = -19652.1685 Press = 1431.6275 -Volume = 10937.7143 -SHAKE stats (type/ave/delta) on step 180000 - 2 1.09006 2.43318e-07 - 4 0.945049 0 - 5 1.00005 4.26032e-06 - 6 109.47 0.000383628 ----------------- Step 180000 ----- CPU = 503.9855 (sec) ---------------- -TotEng = -3331.4308 KinEng = 648.9228 Temp = 299.5874 -PotEng = -3980.3536 E_bond = 0.2534 E_angle = 4.1543 -E_dihed = 0.2804 E_impro = 0.0000 E_vdwl = 764.1688 -E_coul = 14899.3163 E_long = -19648.5268 Press = 295.0880 -Volume = 10807.5421 -SHAKE stats (type/ave/delta) on step 185000 - 2 1.08997 1.55307e-06 - 4 0.944975 0 - 5 0.999975 7.60097e-06 - 6 109.47 0.000928246 ----------------- Step 185000 ----- CPU = 517.9766 (sec) ---------------- -TotEng = -3354.5866 KinEng = 642.7148 Temp = 296.7213 -PotEng = -3997.3014 E_bond = 0.3821 E_angle = 3.0391 -E_dihed = 1.5072 E_impro = 0.0000 E_vdwl = 786.9071 -E_coul = 14860.7765 E_long = -19649.9133 Press = 135.8794 -Volume = 11125.5102 -SHAKE stats (type/ave/delta) on step 190000 - 2 1.09008 1.5035e-06 - 4 0.945065 0 - 5 1.00007 7.79605e-06 - 6 109.47 0.000744491 ----------------- Step 190000 ----- CPU = 532.4220 (sec) ---------------- -TotEng = -3359.3202 KinEng = 639.8577 Temp = 295.4023 -PotEng = -3999.1778 E_bond = 0.3782 E_angle = 2.6374 -E_dihed = 1.2410 E_impro = 0.0000 E_vdwl = 743.6076 -E_coul = 14902.5024 E_long = -19649.5445 Press = -421.5159 -Volume = 10956.9466 -SHAKE stats (type/ave/delta) on step 195000 - 2 1.09 2.27314e-06 - 4 0.945001 0 - 5 1 8.30942e-06 - 6 109.47 0.000519371 ----------------- Step 195000 ----- CPU = 546.5417 (sec) ---------------- -TotEng = -3343.1973 KinEng = 639.0849 Temp = 295.0455 -PotEng = -3982.2822 E_bond = 0.2902 E_angle = 2.4499 -E_dihed = 0.6584 E_impro = 0.0000 E_vdwl = 747.5511 -E_coul = 14916.5212 E_long = -19649.7530 Press = -521.3888 -Volume = 11053.8694 -SHAKE stats (type/ave/delta) on step 200000 - 2 1.08999 2.66266e-06 - 4 0.944993 0 - 5 0.999993 1.23341e-05 - 6 109.47 0.00115295 ----------------- Step 200000 ----- CPU = 560.3306 (sec) ---------------- -TotEng = -3296.3101 KinEng = 674.7992 Temp = 311.5337 -PotEng = -3971.1093 E_bond = 2.0615 E_angle = 2.7525 -E_dihed = 0.5768 E_impro = 0.0000 E_vdwl = 777.5302 -E_coul = 14894.7604 E_long = -19648.7907 Press = 324.9607 -Volume = 10989.9796 -SHAKE stats (type/ave/delta) on step 205000 - 2 1.08992 1.84334e-06 - 4 0.944929 0 - 5 0.999925 6.48964e-06 - 6 109.47 0.000473632 ----------------- Step 205000 ----- CPU = 574.1730 (sec) ---------------- -TotEng = -3340.4846 KinEng = 644.8090 Temp = 297.6882 -PotEng = -3985.2937 E_bond = 0.4740 E_angle = 4.7809 -E_dihed = 0.1682 E_impro = 0.0000 E_vdwl = 731.6626 -E_coul = 14926.5644 E_long = -19648.9437 Press = -918.3083 -Volume = 11070.2234 -SHAKE stats (type/ave/delta) on step 210000 - 2 1.09007 1.20779e-06 - 4 0.945057 0 - 5 1.00006 8.60072e-06 - 6 109.47 0.000557613 ----------------- Step 210000 ----- CPU = 588.7008 (sec) ---------------- -TotEng = -3316.1322 KinEng = 642.1276 Temp = 296.4502 -PotEng = -3958.2598 E_bond = 0.1961 E_angle = 5.0822 -E_dihed = 0.3652 E_impro = 0.0000 E_vdwl = 724.8582 -E_coul = 14960.4089 E_long = -19649.1704 Press = -773.9114 -Volume = 11134.9409 -SHAKE stats (type/ave/delta) on step 215000 - 2 1.08999 2.29514e-06 - 4 0.944994 0 - 5 0.999994 1.0241e-05 - 6 109.47 0.00101298 ----------------- Step 215000 ----- CPU = 603.1855 (sec) ---------------- -TotEng = -3300.9811 KinEng = 656.0722 Temp = 302.8880 -PotEng = -3957.0533 E_bond = 0.6895 E_angle = 4.2681 -E_dihed = 0.8383 E_impro = 0.0000 E_vdwl = 712.6716 -E_coul = 14975.0425 E_long = -19650.5633 Press = -579.7389 -Volume = 11053.1629 -SHAKE stats (type/ave/delta) on step 220000 - 2 1.09003 5.07627e-07 - 4 0.945023 0 - 5 1.00003 4.14128e-06 - 6 109.47 0.000438383 ----------------- Step 220000 ----- CPU = 617.4384 (sec) ---------------- -TotEng = -3388.5304 KinEng = 625.9545 Temp = 288.9836 -PotEng = -4014.4849 E_bond = 0.2072 E_angle = 2.7761 -E_dihed = 1.2751 E_impro = 0.0000 E_vdwl = 742.8499 -E_coul = 14888.1238 E_long = -19649.7168 Press = -836.8201 -Volume = 10991.1238 -SHAKE stats (type/ave/delta) on step 225000 - 2 1.09015 6.45613e-07 - 4 0.94513 0 - 5 1.00014 5.17889e-06 - 6 109.47 0.000484222 ----------------- Step 225000 ----- CPU = 631.4326 (sec) ---------------- -TotEng = -3341.3622 KinEng = 609.7515 Temp = 281.5032 -PotEng = -3951.1137 E_bond = 0.0644 E_angle = 4.1736 -E_dihed = 0.1078 E_impro = 0.0000 E_vdwl = 718.6000 -E_coul = 14975.4459 E_long = -19649.5054 Press = -390.3812 -Volume = 10957.2794 -SHAKE stats (type/ave/delta) on step 230000 - 2 1.08993 4.70729e-07 - 4 0.944935 0 - 5 0.999933 4.1223e-06 - 6 109.47 0.00040649 ----------------- Step 230000 ----- CPU = 645.4759 (sec) ---------------- -TotEng = -3311.6026 KinEng = 642.2853 Temp = 296.5231 -PotEng = -3953.8879 E_bond = 0.4440 E_angle = 1.9964 -E_dihed = 0.3674 E_impro = 0.0000 E_vdwl = 806.2588 -E_coul = 14887.3222 E_long = -19650.2768 Press = 821.3161 -Volume = 11128.6232 -SHAKE stats (type/ave/delta) on step 235000 - 2 1.08993 6.3389e-07 - 4 0.944941 0 - 5 0.999938 6.32547e-06 - 6 109.47 0.00051401 ----------------- Step 235000 ----- CPU = 659.5960 (sec) ---------------- -TotEng = -3339.1675 KinEng = 657.5262 Temp = 303.5593 -PotEng = -3996.6937 E_bond = 0.0720 E_angle = 2.4362 -E_dihed = 0.8178 E_impro = 0.0000 E_vdwl = 765.8186 -E_coul = 14883.3096 E_long = -19649.1478 Press = 181.6303 -Volume = 10869.6264 -SHAKE stats (type/ave/delta) on step 240000 - 2 1.09007 2.06165e-06 + 2 1.09007 4.01621e-06 4 0.945063 0 - 5 1.00007 6.36741e-06 - 6 109.47 0.000613765 ----------------- Step 240000 ----- CPU = 673.8418 (sec) ---------------- -TotEng = -3382.6862 KinEng = 639.3156 Temp = 295.1520 -PotEng = -4022.0018 E_bond = 0.2172 E_angle = 2.2470 -E_dihed = 1.2526 E_impro = 0.0000 E_vdwl = 715.8989 -E_coul = 14905.8435 E_long = -19647.4611 Press = -1275.5402 -Volume = 11122.6618 -SHAKE stats (type/ave/delta) on step 245000 - 2 1.08995 1.4805e-06 - 4 0.944954 0 - 5 0.999953 4.90875e-06 - 6 109.47 0.000437916 ----------------- Step 245000 ----- CPU = 689.1711 (sec) ---------------- -TotEng = -3328.4127 KinEng = 656.4786 Temp = 303.0756 -PotEng = -3984.8913 E_bond = 0.3547 E_angle = 3.2631 -E_dihed = 0.1987 E_impro = 0.0000 E_vdwl = 772.4276 -E_coul = 14888.0933 E_long = -19649.2287 Press = 172.6174 -Volume = 11030.7467 -SHAKE stats (type/ave/delta) on step 250000 - 2 1.09006 5.9031e-06 + 5 1.00007 9.4019e-06 + 6 109.47 0.000988707 +---------------- Step 155000 ----- CPU = 539.6349 (sec) ---------------- +TotEng = -3268.1824 KinEng = 685.9467 Temp = 316.6801 +PotEng = -3954.1291 E_bond = 0.1634 E_angle = 4.2250 +E_dihed = 0.5435 E_impro = 0.0000 E_vdwl = 804.9119 +E_coul = 14885.2183 E_long = -19649.1912 Press = 1106.1563 +Volume = 10881.4114 +SHAKE stats (type/ave/delta) on step 160000 + 2 1.08999 2.40679e-07 + 4 0.944989 1.66533e-15 + 5 0.999989 3.64342e-06 + 6 109.47 0.000393227 +---------------- Step 160000 ----- CPU = 557.0349 (sec) ---------------- +TotEng = -3344.2221 KinEng = 649.9582 Temp = 300.0654 +PotEng = -3994.1803 E_bond = 0.1200 E_angle = 2.9921 +E_dihed = 0.7391 E_impro = 0.0000 E_vdwl = 732.8519 +E_coul = 14919.1011 E_long = -19649.9845 Press = -1094.8825 +Volume = 11217.2060 +SHAKE stats (type/ave/delta) on step 165000 + 2 1.08996 3.09856e-07 + 4 0.944963 0 + 5 0.999962 4.81445e-06 + 6 109.47 0.000430668 +---------------- Step 165000 ----- CPU = 574.8094 (sec) ---------------- +TotEng = -3372.7946 KinEng = 634.9163 Temp = 293.1210 +PotEng = -4007.7109 E_bond = 0.0183 E_angle = 2.5214 +E_dihed = 0.2068 E_impro = 0.0000 E_vdwl = 795.1565 +E_coul = 14844.9702 E_long = -19650.5841 Press = 772.6463 +Volume = 10815.0042 +SHAKE stats (type/ave/delta) on step 170000 + 2 1.09014 8.41431e-06 + 4 0.945123 0 + 5 1.00013 1.75283e-05 + 6 109.47 0.00194594 +---------------- Step 170000 ----- CPU = 592.6729 (sec) ---------------- +TotEng = -3293.0110 KinEng = 674.3151 Temp = 311.3102 +PotEng = -3967.3261 E_bond = 1.1090 E_angle = 1.5340 +E_dihed = 0.0839 E_impro = 0.0000 E_vdwl = 755.1740 +E_coul = 14924.5198 E_long = -19649.7467 Press = -12.4336 +Volume = 11042.2954 +SHAKE stats (type/ave/delta) on step 175000 + 2 1.09005 2.8015e-07 + 4 0.945044 0 + 5 1.00005 4.1323e-06 + 6 109.47 0.00037117 +---------------- Step 175000 ----- CPU = 610.1957 (sec) ---------------- +TotEng = -3354.9597 KinEng = 658.8993 Temp = 304.1932 +PotEng = -4013.8590 E_bond = 0.0548 E_angle = 4.1504 +E_dihed = 1.7996 E_impro = 0.0000 E_vdwl = 778.6539 +E_coul = 14850.5151 E_long = -19649.0328 Press = 85.1879 +Volume = 10887.5972 +SHAKE stats (type/ave/delta) on step 180000 + 2 1.0899 3.43169e-07 + 4 0.944911 0 + 5 0.999907 4.10871e-06 + 6 109.47 0.00039223 +---------------- Step 180000 ----- CPU = 627.4370 (sec) ---------------- +TotEng = -3388.2749 KinEng = 627.9050 Temp = 289.8841 +PotEng = -4016.1799 E_bond = 0.1967 E_angle = 4.0101 +E_dihed = 0.2173 E_impro = 0.0000 E_vdwl = 826.4748 +E_coul = 14803.9250 E_long = -19651.0038 Press = 732.6438 +Volume = 11096.3903 +SHAKE stats (type/ave/delta) on step 185000 + 2 1.08995 1.11857e-06 + 4 0.944959 0 + 5 0.999957 7.67936e-06 + 6 109.47 0.00074596 +---------------- Step 185000 ----- CPU = 644.5506 (sec) ---------------- +TotEng = -3303.4276 KinEng = 689.2313 Temp = 318.1965 +PotEng = -3992.6589 E_bond = 0.0279 E_angle = 4.4099 +E_dihed = 0.1738 E_impro = 0.0000 E_vdwl = 768.3534 +E_coul = 14883.1164 E_long = -19648.7403 Press = 421.9794 +Volume = 10698.9744 +SHAKE stats (type/ave/delta) on step 190000 + 2 1.08998 2.00377e-07 + 4 0.944979 0 + 5 0.999979 5.65583e-06 + 6 109.47 0.000413439 +---------------- Step 190000 ----- CPU = 661.9382 (sec) ---------------- +TotEng = -3395.0549 KinEng = 655.7597 Temp = 302.7437 +PotEng = -4050.8145 E_bond = 0.3446 E_angle = 0.9518 +E_dihed = 1.1669 E_impro = 0.0000 E_vdwl = 757.1329 +E_coul = 14840.5175 E_long = -19650.9282 Press = -394.6404 +Volume = 10945.8486 +SHAKE stats (type/ave/delta) on step 195000 + 2 1.08988 1.81693e-07 + 4 0.944896 0 + 5 0.999891 4.43252e-06 + 6 109.47 0.000479856 +---------------- Step 195000 ----- CPU = 679.5140 (sec) ---------------- +TotEng = -3293.3679 KinEng = 648.5055 Temp = 299.3947 +PotEng = -3941.8734 E_bond = 0.0128 E_angle = 3.4588 +E_dihed = 0.2560 E_impro = 0.0000 E_vdwl = 757.1539 +E_coul = 14946.9551 E_long = -19649.7102 Press = 229.8832 +Volume = 11079.8726 +SHAKE stats (type/ave/delta) on step 200000 + 2 1.08993 1.66399e-06 + 4 0.944939 0 + 5 0.999936 1.72712e-05 + 6 109.47 0.00141545 +---------------- Step 200000 ----- CPU = 696.8840 (sec) ---------------- +TotEng = -3307.7067 KinEng = 675.3858 Temp = 311.8045 +PotEng = -3983.0924 E_bond = 0.7590 E_angle = 3.1780 +E_dihed = 1.1897 E_impro = 0.0000 E_vdwl = 736.7625 +E_coul = 14925.2654 E_long = -19650.2470 Press = -824.5920 +Volume = 11244.9094 +SHAKE stats (type/ave/delta) on step 205000 + 2 1.0899 1.73113e-07 + 4 0.944912 0 + 5 0.999909 4.50848e-06 + 6 109.47 0.000407986 +---------------- Step 205000 ----- CPU = 714.3914 (sec) ---------------- +TotEng = -3365.3500 KinEng = 642.9188 Temp = 296.8155 +PotEng = -4008.2687 E_bond = 0.3066 E_angle = 3.2040 +E_dihed = 1.5316 E_impro = 0.0000 E_vdwl = 729.2433 +E_coul = 14907.7453 E_long = -19650.2995 Press = -1006.1199 +Volume = 11051.4361 +SHAKE stats (type/ave/delta) on step 210000 + 2 1.09011 1.03048e-06 + 4 0.945095 0 + 5 1.0001 5.9152e-06 + 6 109.47 0.000527031 +---------------- Step 210000 ----- CPU = 731.8478 (sec) ---------------- +TotEng = -3356.7102 KinEng = 623.0210 Temp = 287.6293 +PotEng = -3979.7312 E_bond = 1.1008 E_angle = 3.0091 +E_dihed = 1.8701 E_impro = 0.0000 E_vdwl = 789.1019 +E_coul = 14872.4863 E_long = -19647.2994 Press = 42.8426 +Volume = 11288.2512 +SHAKE stats (type/ave/delta) on step 215000 + 2 1.08997 7.37669e-07 + 4 0.944973 0 + 5 0.999972 6.22719e-06 + 6 109.47 0.00057019 +---------------- Step 215000 ----- CPU = 749.2805 (sec) ---------------- +TotEng = -3373.5417 KinEng = 630.8001 Temp = 291.2207 +PotEng = -4004.3418 E_bond = 1.2056 E_angle = 2.8841 +E_dihed = 0.2994 E_impro = 0.0000 E_vdwl = 780.6936 +E_coul = 14859.8421 E_long = -19649.2666 Press = 97.5072 +Volume = 10874.8490 +SHAKE stats (type/ave/delta) on step 220000 + 2 1.09001 1.13377e-06 + 4 0.945005 0 + 5 1.00001 4.91932e-06 + 6 109.47 0.000467838 +---------------- Step 220000 ----- CPU = 767.1633 (sec) ---------------- +TotEng = -3294.0388 KinEng = 633.5485 Temp = 292.4895 +PotEng = -3927.5872 E_bond = 0.8088 E_angle = 3.2398 +E_dihed = 1.1405 E_impro = 0.0000 E_vdwl = 756.2711 +E_coul = 14961.1384 E_long = -19650.1858 Press = 491.8207 +Volume = 10920.5141 +SHAKE stats (type/ave/delta) on step 225000 + 2 1.09006 8.37672e-07 4 0.945049 0 - 5 1.00005 1.04021e-05 - 6 109.47 0.000867356 ----------------- Step 250000 ----- CPU = 703.7078 (sec) ---------------- -TotEng = -3350.0882 KinEng = 629.9435 Temp = 290.8252 -PotEng = -3980.0317 E_bond = 0.3799 E_angle = 4.0568 -E_dihed = 1.4093 E_impro = 0.0000 E_vdwl = 751.8039 -E_coul = 14911.6869 E_long = -19649.3685 Press = -341.4473 -Volume = 11127.1908 -Loop time of 703.708 on 8 procs for 250000 steps with 1090 atoms + 5 1.00005 7.41365e-06 + 6 109.47 0.000525007 +---------------- Step 225000 ----- CPU = 784.8188 (sec) ---------------- +TotEng = -3323.9482 KinEng = 659.5207 Temp = 304.4801 +PotEng = -3983.4689 E_bond = 1.0264 E_angle = 3.1200 +E_dihed = 0.0867 E_impro = 0.0000 E_vdwl = 769.4208 +E_coul = 14891.8960 E_long = -19649.0188 Press = 287.4650 +Volume = 10942.1884 +SHAKE stats (type/ave/delta) on step 230000 + 2 1.08994 2.92846e-06 + 4 0.944949 0 + 5 0.999949 6.90733e-06 + 6 109.47 0.000672505 +---------------- Step 230000 ----- CPU = 802.1736 (sec) ---------------- +TotEng = -3386.2074 KinEng = 632.9638 Temp = 292.2196 +PotEng = -4019.1712 E_bond = 0.5513 E_angle = 3.2446 +E_dihed = 0.7565 E_impro = 0.0000 E_vdwl = 755.4762 +E_coul = 14869.4456 E_long = -19648.6455 Press = -401.1553 +Volume = 10881.5598 +SHAKE stats (type/ave/delta) on step 235000 + 2 1.09005 8.74549e-07 + 4 0.945039 0 + 5 1.00004 4.94114e-06 + 6 109.47 0.000437547 +---------------- Step 235000 ----- CPU = 819.8329 (sec) ---------------- +TotEng = -3325.2761 KinEng = 660.6420 Temp = 304.9978 +PotEng = -3985.9182 E_bond = 0.9090 E_angle = 5.4092 +E_dihed = 0.2258 E_impro = 0.0000 E_vdwl = 796.4323 +E_coul = 14860.0439 E_long = -19648.9384 Press = 528.8893 +Volume = 11130.2898 +SHAKE stats (type/ave/delta) on step 240000 + 2 1.08995 9.41274e-07 + 4 0.944956 0 + 5 0.999954 4.07025e-06 + 6 109.47 0.000443571 +---------------- Step 240000 ----- CPU = 837.2756 (sec) ---------------- +TotEng = -3389.8405 KinEng = 604.2296 Temp = 278.9539 +PotEng = -3994.0701 E_bond = 0.1129 E_angle = 2.9940 +E_dihed = 0.5267 E_impro = 0.0000 E_vdwl = 758.6451 +E_coul = 14892.3272 E_long = -19648.6759 Press = -112.5666 +Volume = 10888.7557 +SHAKE stats (type/ave/delta) on step 245000 + 2 1.08996 7.21929e-07 + 4 0.944965 0 + 5 0.999964 9.01051e-06 + 6 109.47 0.0010099 +---------------- Step 245000 ----- CPU = 854.8076 (sec) ---------------- +TotEng = -3356.6324 KinEng = 649.4467 Temp = 299.8292 +PotEng = -4006.0791 E_bond = 0.3144 E_angle = 3.5791 +E_dihed = 1.1641 E_impro = 0.0000 E_vdwl = 747.2695 +E_coul = 14891.0073 E_long = -19649.4134 Press = -568.8098 +Volume = 11074.3666 +SHAKE stats (type/ave/delta) on step 250000 + 2 1.08997 9.29215e-07 + 4 0.944974 0 + 5 0.999973 4.8169e-06 + 6 109.47 0.000437315 +---------------- Step 250000 ----- CPU = 872.2774 (sec) ---------------- +TotEng = -3371.0686 KinEng = 655.6766 Temp = 302.7054 +PotEng = -4026.7451 E_bond = 0.6724 E_angle = 0.9161 +E_dihed = 0.2479 E_impro = 0.0000 E_vdwl = 808.3090 +E_coul = 14813.4853 E_long = -19650.3758 Press = 1081.5254 +Volume = 10656.4564 +Loop time of 872.277 on 6 procs for 250000 steps with 1090 atoms -Pair time (%) = 334.39 (47.5183) -Bond time (%) = 0.940999 (0.13372) -Kspce time (%) = 134.392 (19.0977) -Neigh time (%) = 49.4413 (7.02583) -Comm time (%) = 62.4747 (8.87794) -Outpt time (%) = 0.00284338 (0.000404057) -Other time (%) = 122.066 (17.3461) +Pair time (%) = 426.087 (48.8476) +Bond time (%) = 1.39551 (0.159984) +Kspce time (%) = 142.59 (16.3469) +Neigh time (%) = 68.3275 (7.83323) +Comm time (%) = 75.956 (8.70778) +Outpt time (%) = 0.00318527 (0.000365167) +Other time (%) = 157.918 (18.1041) -FFT time (% of Kspce) = 28.7556 (21.3968) -FFT Gflps 3d (1d only) = 4.7676 35.3165 +Nlocal: 181.667 ave 198 max 165 min +Histogram: 1 1 0 1 0 0 1 0 1 1 +Nghost: 4980.33 ave 5018 max 4934 min +Histogram: 1 0 0 1 0 0 3 0 0 1 +Neighs: 67120.2 ave 77161 max 60922 min +Histogram: 2 0 1 0 1 1 0 0 0 1 -Nlocal: 136.25 ave 141 max 132 min -Histogram: 1 1 1 1 0 0 2 1 0 1 -Nghost: 4127.38 ave 4162 max 4089 min -Histogram: 1 0 1 0 1 1 2 0 1 1 -Neighs: 48319.8 ave 52833 max 43021 min -Histogram: 1 1 1 0 0 0 1 2 1 1 - -Total # of neighbors = 386558 -Ave neighs/atom = 354.64 +Total # of neighbors = 402721 +Ave neighs/atom = 369.469 Ave special neighs/atom = 2.05872 -Neighbor list builds = 20650 -Dangerous builds = 3385 +Neighbor list builds = 20601 +Dangerous builds = 3238 reset_timestep 0 @@ -709,7 +714,7 @@ variable q4 equal 0.040*v_lambda+0.060*(1.0-v_lambda) variable q5 equal -0.683*v_lambda variable q6 equal 0.418*v_lambda -fix fADAPT all adapt 125000 pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusl pair lj/cut/coul/long/soft lambda 3 4 v_minusl pair lj/cut/coul/long/soft lambda 4 6 v_lambda pair lj/cut/coul/long/soft lambda 5*6 7*8 v_lambda atom charge 1 v_q1 atom charge 2 v_q2 atom charge 3 v_q3 atom charge 4 v_q4 atom charge 5 v_q5 atom charge 6 v_q6 after yes +fix fADAPT all adapt/fep 125000 pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusl pair lj/cut/coul/long/soft lambda 3 4 v_minusl pair lj/cut/coul/long/soft lambda 4 6 v_lambda pair lj/cut/coul/long/soft lambda 5*6 7*8 v_lambda atom charge 1 v_q1 atom charge 2 v_q2 atom charge 3 v_q3 atom charge 4 v_q4 atom charge 5 v_q5 atom charge 6 v_q6 after yes variable dlambda equal 0.002 variable minusdl equal -0.002 @@ -741,13 +746,13 @@ dump_modify dCONF element C C H H O H H O run ${nsteps} run 2500000 PPPM initialization ... - G vector (1/distance) = 0.267099 + G vector (1/distance) = 0.26831 grid = 12 12 12 stencil order = 5 - estimated absolute RMS force accuracy = 0.0264126 - estimated relative force accuracy = 7.95407e-05 + estimated absolute RMS force accuracy = 0.0252954 + estimated relative force accuracy = 7.61763e-05 using double precision FFTs - 3d grid and FFT values/proc = 2197 288 + 3d grid and FFT values/proc = 2717 288 FEP settings ... temperature = 300.000000 tail no @@ -762,5558 +767,5555 @@ FEP settings ... 5-5 charge 6-6 charge SHAKE stats (type/ave/delta) on step 0 - 2 1.09006 5.9031e-06 - 4 0.945049 0 - 5 1.00005 1.04021e-05 - 6 109.47 0.000867356 -Memory usage per processor = 10.9645 Mbytes + 2 1.08997 9.29215e-07 + 4 0.944974 0 + 5 0.999973 4.8169e-06 + 6 109.47 0.000437315 +Memory usage per processor = 10.4991 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -3349.9815 KinEng = 629.9435 Temp = 290.8252 -PotEng = -3979.9250 E_bond = 0.3799 E_angle = 4.0568 -E_dihed = 1.4093 E_impro = 0.0000 E_vdwl = 751.8039 -E_coul = 14685.6413 E_long = -19423.2161 Press = -343.1067 -Volume = 11127.1908 +TotEng = -3371.0135 KinEng = 655.6766 Temp = 302.7054 +PotEng = -4026.6900 E_bond = 0.6724 E_angle = 0.9161 +E_dihed = 0.2479 E_impro = 0.0000 E_vdwl = 808.3090 +E_coul = 14675.3252 E_long = -19512.1606 Press = 1080.5991 +Volume = 10656.4564 SHAKE stats (type/ave/delta) on step 5000 - 2 1.08991 7.5327e-07 - 4 0.944922 0 - 5 0.999919 5.34098e-06 - 6 109.47 0.000593889 ----------------- Step 5000 ----- CPU = 13.3338 (sec) ---------------- -TotEng = -3367.0094 KinEng = 658.1186 Temp = 303.8328 -PotEng = -4025.1279 E_bond = 0.3682 E_angle = 2.5047 -E_dihed = 0.6767 E_impro = 0.0000 E_vdwl = 751.4991 -E_coul = 14646.3794 E_long = -19426.5560 Press = -324.1128 -Volume = 10884.9370 + 2 1.09 1.16691e-07 + 4 0.945002 0 + 5 1 4.05557e-06 + 6 109.47 0.000387944 +---------------- Step 5000 ----- CPU = 15.9317 (sec) ---------------- +TotEng = -3397.2891 KinEng = 620.6703 Temp = 286.5441 +PotEng = -4017.9594 E_bond = 0.3173 E_angle = 2.4182 +E_dihed = 0.5160 E_impro = 0.0000 E_vdwl = 785.9697 +E_coul = 14704.1222 E_long = -19511.3029 Press = 273.1344 +Volume = 10905.7013 SHAKE stats (type/ave/delta) on step 10000 - 2 1.08999 3.6602e-07 - 4 0.94499 9.99201e-16 - 5 0.99999 4.42136e-06 - 6 109.47 0.000419496 ----------------- Step 10000 ----- CPU = 26.3853 (sec) ---------------- -TotEng = -3304.7302 KinEng = 669.1837 Temp = 308.9412 -PotEng = -3973.9139 E_bond = 0.5112 E_angle = 4.2009 -E_dihed = 0.1893 E_impro = 0.0000 E_vdwl = 769.4051 -E_coul = 14673.6410 E_long = -19421.8614 Press = -21.8893 -Volume = 11213.1347 -SHAKE stats (type/ave/delta) on step 15000 - 2 1.09003 6.55285e-06 - 4 0.945025 0 - 5 1.00003 1.46379e-05 - 6 109.47 0.0011569 ----------------- Step 15000 ----- CPU = 39.3255 (sec) ---------------- -TotEng = -3377.9439 KinEng = 657.0820 Temp = 303.3542 -PotEng = -4035.0260 E_bond = 0.2575 E_angle = 2.6867 -E_dihed = 1.5389 E_impro = 0.0000 E_vdwl = 713.1342 -E_coul = 14670.9711 E_long = -19423.6143 Press = -1251.2358 -Volume = 10857.8825 -SHAKE stats (type/ave/delta) on step 20000 - 2 1.09016 1.66282e-07 - 4 0.94514 0 - 5 1.00015 3.86277e-06 - 6 109.47 0.000394832 ----------------- Step 20000 ----- CPU = 52.0427 (sec) ---------------- -TotEng = -3309.5894 KinEng = 655.1364 Temp = 302.4560 -PotEng = -3964.7258 E_bond = 0.6983 E_angle = 2.5896 -E_dihed = 0.4510 E_impro = 0.0000 E_vdwl = 776.7621 -E_coul = 14677.9050 E_long = -19423.1317 Press = 712.2255 -Volume = 10813.9634 -SHAKE stats (type/ave/delta) on step 25000 - 2 1.08988 7.93707e-08 - 4 0.944898 0 - 5 0.999893 4.16719e-06 - 6 109.47 0.00036787 ----------------- Step 25000 ----- CPU = 65.1197 (sec) ---------------- -TotEng = -3320.8625 KinEng = 617.6993 Temp = 285.1724 -PotEng = -3938.5618 E_bond = 1.3638 E_angle = 3.7712 -E_dihed = 1.2324 E_impro = 0.0000 E_vdwl = 776.2210 -E_coul = 14702.3542 E_long = -19423.5044 Press = 611.0249 -Volume = 11020.3734 -SHAKE stats (type/ave/delta) on step 30000 - 2 1.09 1.32126e-06 - 4 0.944999 0 - 5 1 9.88385e-06 - 6 109.47 0.00103492 ----------------- Step 30000 ----- CPU = 79.2014 (sec) ---------------- -TotEng = -3369.1702 KinEng = 638.4798 Temp = 294.7662 -PotEng = -4007.6500 E_bond = 0.0932 E_angle = 4.5196 -E_dihed = 0.8099 E_impro = 0.0000 E_vdwl = 818.0536 -E_coul = 14593.6983 E_long = -19424.8246 Press = 1205.5251 -Volume = 10827.5407 -SHAKE stats (type/ave/delta) on step 35000 - 2 1.08998 1.19804e-06 - 4 0.944979 0 - 5 0.999979 8.97123e-06 - 6 109.47 0.00076058 ----------------- Step 35000 ----- CPU = 93.3236 (sec) ---------------- -TotEng = -3379.7162 KinEng = 655.2712 Temp = 302.5182 -PotEng = -4034.9874 E_bond = 1.6378 E_angle = 3.8656 -E_dihed = 2.1845 E_impro = 0.0000 E_vdwl = 747.3162 -E_coul = 14634.1493 E_long = -19424.1408 Press = -981.4141 -Volume = 11080.3273 -SHAKE stats (type/ave/delta) on step 40000 - 2 1.08987 2.64143e-06 - 4 0.944884 0 - 5 0.999878 8.6399e-06 - 6 109.47 0.000867962 ----------------- Step 40000 ----- CPU = 107.0229 (sec) ---------------- -TotEng = -3301.4324 KinEng = 679.4211 Temp = 313.6675 -PotEng = -3980.8536 E_bond = 0.0007 E_angle = 2.7551 -E_dihed = 1.3061 E_impro = 0.0000 E_vdwl = 857.1750 -E_coul = 14580.5319 E_long = -19422.6223 Press = 1780.1079 -Volume = 11086.3104 -SHAKE stats (type/ave/delta) on step 45000 - 2 1.08977 9.47121e-07 - 4 0.944799 0 - 5 0.999789 5.32752e-06 - 6 109.47 0.000413831 ----------------- Step 45000 ----- CPU = 121.0607 (sec) ---------------- -TotEng = -3346.3883 KinEng = 639.6528 Temp = 295.3077 -PotEng = -3986.0411 E_bond = 0.2229 E_angle = 9.9131 -E_dihed = 0.8806 E_impro = 0.0000 E_vdwl = 816.8732 -E_coul = 14610.1287 E_long = -19424.0597 Press = 1179.3073 -Volume = 10740.1899 -SHAKE stats (type/ave/delta) on step 50000 - 2 1.08987 2.41891e-06 - 4 0.944891 0 - 5 0.999884 5.52272e-06 - 6 109.47 0.000479081 ----------------- Step 50000 ----- CPU = 135.5752 (sec) ---------------- -TotEng = -3300.0229 KinEng = 659.8000 Temp = 304.6091 -PotEng = -3959.8229 E_bond = 0.2121 E_angle = 7.9928 -E_dihed = 1.6730 E_impro = 0.0000 E_vdwl = 740.0120 -E_coul = 14711.1622 E_long = -19420.8751 Press = -472.9828 -Volume = 11091.3912 -SHAKE stats (type/ave/delta) on step 55000 - 2 1.09003 9.10601e-07 - 4 0.945029 0 - 5 1.00003 7.30943e-06 - 6 109.47 0.000649002 ----------------- Step 55000 ----- CPU = 149.8010 (sec) ---------------- -TotEng = -3389.9097 KinEng = 646.3473 Temp = 298.3983 -PotEng = -4036.2570 E_bond = 1.9621 E_angle = 6.0600 -E_dihed = 0.1418 E_impro = 0.0000 E_vdwl = 800.3762 -E_coul = 14577.6848 E_long = -19422.4819 Press = 56.0359 -Volume = 10944.0113 -SHAKE stats (type/ave/delta) on step 60000 - 2 1.08996 1.76955e-06 - 4 0.944962 0 - 5 0.999962 8.41814e-06 - 6 109.47 0.000648387 ----------------- Step 60000 ----- CPU = 164.6774 (sec) ---------------- -TotEng = -3345.5731 KinEng = 638.1403 Temp = 294.6094 -PotEng = -3983.7134 E_bond = 0.5224 E_angle = 7.1337 -E_dihed = 0.7286 E_impro = 0.0000 E_vdwl = 790.7349 -E_coul = 14641.8039 E_long = -19424.6369 Press = 570.5380 -Volume = 11046.0948 -SHAKE stats (type/ave/delta) on step 65000 - 2 1.09001 5.0978e-06 - 4 0.945012 0 - 5 1.00001 8.82249e-06 - 6 109.47 0.000708388 ----------------- Step 65000 ----- CPU = 179.2760 (sec) ---------------- -TotEng = -3338.3430 KinEng = 675.3683 Temp = 311.7964 -PotEng = -4013.7113 E_bond = 0.2003 E_angle = 6.6438 -E_dihed = 0.5156 E_impro = 0.0000 E_vdwl = 750.8357 -E_coul = 14653.7412 E_long = -19425.6478 Press = -143.5476 -Volume = 10733.4739 -SHAKE stats (type/ave/delta) on step 70000 - 2 1.09009 9.76773e-07 - 4 0.945074 0 - 5 1.00008 6.28085e-06 - 6 109.47 0.000512372 ----------------- Step 70000 ----- CPU = 193.7161 (sec) ---------------- -TotEng = -3403.1704 KinEng = 619.3378 Temp = 285.9289 -PotEng = -4022.5082 E_bond = 1.1459 E_angle = 5.2650 -E_dihed = 0.1639 E_impro = 0.0000 E_vdwl = 810.9295 -E_coul = 14583.8403 E_long = -19423.8527 Press = 244.1105 -Volume = 11144.0274 -SHAKE stats (type/ave/delta) on step 75000 - 2 1.08991 8.54878e-07 - 4 0.944923 0 - 5 0.999918 4.97387e-06 - 6 109.47 0.000488545 ----------------- Step 75000 ----- CPU = 208.1590 (sec) ---------------- -TotEng = -3412.7652 KinEng = 622.7862 Temp = 287.5209 -PotEng = -4035.5514 E_bond = 0.4715 E_angle = 4.1039 -E_dihed = 1.8224 E_impro = 0.0000 E_vdwl = 760.9222 -E_coul = 14623.3207 E_long = -19426.1921 Press = -226.1948 -Volume = 10907.6145 -SHAKE stats (type/ave/delta) on step 80000 - 2 1.08979 4.01122e-07 - 4 0.944822 0 - 5 0.999812 4.07019e-06 - 6 109.47 0.000433517 ----------------- Step 80000 ----- CPU = 222.3717 (sec) ---------------- -TotEng = -3321.9037 KinEng = 632.6400 Temp = 292.0701 -PotEng = -3954.5437 E_bond = 0.2372 E_angle = 6.6562 -E_dihed = 0.1589 E_impro = 0.0000 E_vdwl = 805.7304 -E_coul = 14653.3100 E_long = -19420.6365 Press = 798.8204 -Volume = 11019.6709 -SHAKE stats (type/ave/delta) on step 85000 - 2 1.09004 1.50125e-06 - 4 0.945032 0 - 5 1.00003 7.74274e-06 - 6 109.47 0.000736443 ----------------- Step 85000 ----- CPU = 237.1361 (sec) ---------------- -TotEng = -3327.5249 KinEng = 674.3297 Temp = 311.3169 -PotEng = -4001.8546 E_bond = 1.8228 E_angle = 4.8734 -E_dihed = 0.9654 E_impro = 0.0000 E_vdwl = 706.0917 -E_coul = 14708.5880 E_long = -19424.1960 Press = -1220.1913 -Volume = 11015.2082 -SHAKE stats (type/ave/delta) on step 90000 - 2 1.08992 1.46764e-07 - 4 0.944931 0 - 5 0.999927 4.23949e-06 - 6 109.47 0.000370094 ----------------- Step 90000 ----- CPU = 251.3779 (sec) ---------------- -TotEng = -3422.8357 KinEng = 595.5166 Temp = 274.9314 -PotEng = -4018.3523 E_bond = 0.1492 E_angle = 3.0575 -E_dihed = 0.1449 E_impro = 0.0000 E_vdwl = 796.9992 -E_coul = 14606.5490 E_long = -19425.2521 Press = 117.6579 -Volume = 11093.4745 -SHAKE stats (type/ave/delta) on step 95000 - 2 1.09013 2.55999e-06 - 4 0.945113 0 - 5 1.00012 8.6285e-06 - 6 109.47 0.00102411 ----------------- Step 95000 ----- CPU = 265.6060 (sec) ---------------- -TotEng = -3408.3083 KinEng = 637.2485 Temp = 294.1977 -PotEng = -4045.5568 E_bond = 0.7850 E_angle = 6.6793 -E_dihed = 1.1911 E_impro = 0.0000 E_vdwl = 808.0179 -E_coul = 14563.0767 E_long = -19425.3069 Press = -231.7341 -Volume = 11220.4986 -SHAKE stats (type/ave/delta) on step 100000 - 2 1.08994 6.18296e-07 + 2 1.08994 1.64381e-06 4 0.94495 0 - 5 0.999948 5.0433e-06 - 6 109.47 0.000496404 ----------------- Step 100000 ----- CPU = 279.9305 (sec) ---------------- -TotEng = -3323.1320 KinEng = 645.6243 Temp = 298.0646 -PotEng = -3968.7563 E_bond = 2.2660 E_angle = 6.0670 -E_dihed = 0.4837 E_impro = 0.0000 E_vdwl = 766.6265 -E_coul = 14679.9421 E_long = -19424.1416 Press = 229.1437 -Volume = 10837.9615 -SHAKE stats (type/ave/delta) on step 105000 - 2 1.09 3.00078e-06 - 4 0.945002 0 - 5 1 9.0261e-06 - 6 109.47 0.000714369 ----------------- Step 105000 ----- CPU = 293.9602 (sec) ---------------- -TotEng = -3330.2460 KinEng = 674.0250 Temp = 311.1763 -PotEng = -4004.2710 E_bond = 1.2080 E_angle = 2.4633 -E_dihed = 0.1941 E_impro = 0.0000 E_vdwl = 731.3228 -E_coul = 14682.8391 E_long = -19422.2983 Press = -661.3098 -Volume = 10980.9073 -SHAKE stats (type/ave/delta) on step 110000 - 2 1.08994 4.50645e-06 - 4 0.944945 0 - 5 0.999948 1.51624e-05 - 6 109.47 0.00124596 ----------------- Step 110000 ----- CPU = 307.7550 (sec) ---------------- -TotEng = -3376.9283 KinEng = 657.5228 Temp = 303.5577 -PotEng = -4034.4510 E_bond = 0.2162 E_angle = 3.1596 -E_dihed = 0.4532 E_impro = 0.0000 E_vdwl = 764.9996 -E_coul = 14618.0849 E_long = -19421.3645 Press = -289.4118 -Volume = 10887.1876 -SHAKE stats (type/ave/delta) on step 115000 - 2 1.08991 1.82336e-06 - 4 0.944921 0 - 5 0.999917 7.07411e-06 - 6 109.47 0.00072341 ----------------- Step 115000 ----- CPU = 321.8384 (sec) ---------------- -TotEng = -3399.3976 KinEng = 655.9347 Temp = 302.8245 -PotEng = -4055.3323 E_bond = 0.3356 E_angle = 1.9301 -E_dihed = 0.1305 E_impro = 0.0000 E_vdwl = 773.9684 -E_coul = 14590.6943 E_long = -19422.3913 Press = -169.8635 -Volume = 10948.4820 -SHAKE stats (type/ave/delta) on step 120000 - 2 1.08995 1.16738e-06 - 4 0.944956 0 - 5 0.999955 1.00636e-05 - 6 109.47 0.000878242 ----------------- Step 120000 ----- CPU = 336.2607 (sec) ---------------- -TotEng = -3347.5869 KinEng = 653.4675 Temp = 301.6855 -PotEng = -4001.0544 E_bond = 0.0287 E_angle = 3.3017 -E_dihed = 0.1558 E_impro = 0.0000 E_vdwl = 736.5257 -E_coul = 14681.8959 E_long = -19422.9623 Press = -308.5610 -Volume = 10795.9143 -SHAKE stats (type/ave/delta) on step 125000 - 2 1.09 5.28614e-07 - 4 0.945004 1.11022e-15 - 5 1 4.5562e-06 - 6 109.47 0.000506476 ----------------- Step 125000 ----- CPU = 350.3970 (sec) ---------------- -TotEng = -3333.1647 KinEng = 629.8483 Temp = 290.7813 -PotEng = -3963.0131 E_bond = 0.6199 E_angle = 4.4037 -E_dihed = 1.3650 E_impro = 0.0000 E_vdwl = 733.8974 -E_coul = 14720.6448 E_long = -19423.9439 Press = -273.7091 -Volume = 10875.4127 -SHAKE stats (type/ave/delta) on step 130000 - 2 1.08999 8.84055e-07 - 4 0.94499 0 - 5 0.99999 7.92794e-06 - 6 109.47 0.000834904 ----------------- Step 130000 ----- CPU = 363.0139 (sec) ---------------- -TotEng = -3368.3788 KinEng = 643.6382 Temp = 297.1476 -PotEng = -4012.0169 E_bond = 0.4339 E_angle = 4.0493 -E_dihed = 0.6161 E_impro = 0.0000 E_vdwl = 767.6054 -E_coul = 14639.8243 E_long = -19424.5459 Press = -56.4722 -Volume = 10998.3136 -SHAKE stats (type/ave/delta) on step 135000 - 2 1.08999 1.69287e-06 - 4 0.944995 0 - 5 0.999996 6.6005e-06 - 6 109.47 0.000522444 ----------------- Step 135000 ----- CPU = 376.5415 (sec) ---------------- -TotEng = -3334.8612 KinEng = 666.4732 Temp = 307.6898 -PotEng = -4001.3344 E_bond = 0.3300 E_angle = 3.1775 -E_dihed = 0.2569 E_impro = 0.0000 E_vdwl = 714.5043 -E_coul = 14706.2542 E_long = -19425.8572 Press = -1012.6053 -Volume = 10876.9170 -SHAKE stats (type/ave/delta) on step 140000 - 2 1.08992 2.31393e-07 - 4 0.944934 0 - 5 0.999932 4.50331e-06 - 6 109.47 0.000408565 ----------------- Step 140000 ----- CPU = 389.9774 (sec) ---------------- -TotEng = -3375.6025 KinEng = 631.5875 Temp = 291.5842 -PotEng = -4007.1899 E_bond = 0.3895 E_angle = 5.4111 -E_dihed = 1.9716 E_impro = 0.0000 E_vdwl = 771.5605 -E_coul = 14637.1707 E_long = -19423.6935 Press = -277.8988 -Volume = 11097.7234 -SHAKE stats (type/ave/delta) on step 145000 - 2 1.08998 1.44825e-06 - 4 0.944983 0 - 5 0.999982 5.39756e-06 - 6 109.47 0.000465416 ----------------- Step 145000 ----- CPU = 403.2912 (sec) ---------------- -TotEng = -3316.4671 KinEng = 657.2682 Temp = 303.4402 -PotEng = -3973.7353 E_bond = 0.4904 E_angle = 2.1151 -E_dihed = 3.5178 E_impro = 0.0000 E_vdwl = 795.0871 -E_coul = 14649.3575 E_long = -19424.3032 Press = 1056.4997 -Volume = 10861.8800 -SHAKE stats (type/ave/delta) on step 150000 - 2 1.09003 2.29048e-06 - 4 0.945027 0 - 5 1.00003 6.02665e-06 - 6 109.47 0.000444986 ----------------- Step 150000 ----- CPU = 416.3733 (sec) ---------------- -TotEng = -3374.2097 KinEng = 606.6252 Temp = 280.0599 -PotEng = -3980.8349 E_bond = 0.9950 E_angle = 5.0302 -E_dihed = 0.9271 E_impro = 0.0000 E_vdwl = 835.2522 -E_coul = 14601.0847 E_long = -19424.1241 Press = 1800.2130 -Volume = 10730.2408 -SHAKE stats (type/ave/delta) on step 155000 - 2 1.08996 1.0058e-06 - 4 0.944963 0 - 5 0.999962 5.05448e-06 - 6 109.47 0.000426555 ----------------- Step 155000 ----- CPU = 430.8619 (sec) ---------------- -TotEng = -3324.7409 KinEng = 638.6693 Temp = 294.8537 -PotEng = -3963.4102 E_bond = 1.1055 E_angle = 8.3802 -E_dihed = 0.7497 E_impro = 0.0000 E_vdwl = 787.7007 -E_coul = 14662.2931 E_long = -19423.6395 Press = 784.6157 -Volume = 11021.5533 -SHAKE stats (type/ave/delta) on step 160000 - 2 1.09 1.3348e-06 - 4 0.945 0 - 5 1 8.91401e-06 - 6 109.47 0.000579254 ----------------- Step 160000 ----- CPU = 444.8578 (sec) ---------------- -TotEng = -3357.4589 KinEng = 649.9316 Temp = 300.0531 -PotEng = -4007.3904 E_bond = 0.9339 E_angle = 3.0445 -E_dihed = 0.5687 E_impro = 0.0000 E_vdwl = 766.9415 -E_coul = 14646.9151 E_long = -19425.7941 Press = -223.9221 -Volume = 10980.6345 -SHAKE stats (type/ave/delta) on step 165000 - 2 1.0901 5.65219e-07 - 4 0.945089 0 - 5 1.00009 6.15989e-06 - 6 109.47 0.000529016 ----------------- Step 165000 ----- CPU = 458.8859 (sec) ---------------- -TotEng = -3271.7288 KinEng = 686.6664 Temp = 317.0124 -PotEng = -3958.3953 E_bond = 0.6570 E_angle = 3.9499 -E_dihed = 1.6839 E_impro = 0.0000 E_vdwl = 787.0412 -E_coul = 14672.8185 E_long = -19424.5457 Press = 738.2271 -Volume = 10979.3147 -SHAKE stats (type/ave/delta) on step 170000 - 2 1.09 1.55018e-06 - 4 0.945004 0 - 5 1 6.37754e-06 - 6 109.47 0.000607328 ----------------- Step 170000 ----- CPU = 473.0380 (sec) ---------------- -TotEng = -3356.8028 KinEng = 625.8245 Temp = 288.9236 -PotEng = -3982.6273 E_bond = 1.5435 E_angle = 5.9769 -E_dihed = 0.6372 E_impro = 0.0000 E_vdwl = 780.9653 -E_coul = 14652.6684 E_long = -19424.4186 Press = 146.4277 -Volume = 11103.7562 -SHAKE stats (type/ave/delta) on step 175000 - 2 1.08995 2.12416e-06 - 4 0.944953 0 - 5 0.999951 1.0609e-05 - 6 109.47 0.000784167 ----------------- Step 175000 ----- CPU = 487.2297 (sec) ---------------- -TotEng = -3344.7965 KinEng = 678.4075 Temp = 313.1995 -PotEng = -4023.2040 E_bond = 1.0614 E_angle = 6.5348 -E_dihed = 1.2840 E_impro = 0.0000 E_vdwl = 775.4137 -E_coul = 14618.0333 E_long = -19425.5313 Press = 82.0269 -Volume = 11076.1239 -SHAKE stats (type/ave/delta) on step 180000 - 2 1.09015 3.6915e-07 - 4 0.945131 0 - 5 1.00014 3.70693e-06 - 6 109.47 0.000341397 ----------------- Step 180000 ----- CPU = 501.4590 (sec) ---------------- -TotEng = -3378.8152 KinEng = 614.9815 Temp = 283.9177 -PotEng = -3993.7967 E_bond = 0.1318 E_angle = 5.9294 -E_dihed = 0.9737 E_impro = 0.0000 E_vdwl = 753.2660 -E_coul = 14669.4947 E_long = -19423.5924 Press = -377.7532 -Volume = 11013.6192 -SHAKE stats (type/ave/delta) on step 185000 - 2 1.08979 4.43105e-06 - 4 0.944819 0 - 5 0.99981 1.09725e-05 - 6 109.47 0.00082123 ----------------- Step 185000 ----- CPU = 515.6091 (sec) ---------------- -TotEng = -3411.7401 KinEng = 596.4609 Temp = 275.3673 -PotEng = -4008.2010 E_bond = 0.7635 E_angle = 4.2480 -E_dihed = 0.3035 E_impro = 0.0000 E_vdwl = 769.3404 -E_coul = 14640.3100 E_long = -19423.1663 Press = 78.5078 -Volume = 10917.7691 -SHAKE stats (type/ave/delta) on step 190000 - 2 1.09008 5.4698e-07 + 5 0.999949 1.06989e-05 + 6 109.47 0.000910004 +---------------- Step 10000 ----- CPU = 31.6143 (sec) ---------------- +TotEng = -3353.2012 KinEng = 647.0957 Temp = 298.7438 +PotEng = -4000.2969 E_bond = 0.0882 E_angle = 3.9950 +E_dihed = 0.2601 E_impro = 0.0000 E_vdwl = 711.6234 +E_coul = 14794.2911 E_long = -19510.5548 Press = -975.6212 +Volume = 10962.9108 +SHAKE stats (type/ave/delta) on step 15000 + 2 1.09008 1.86073e-06 4 0.945068 0 - 5 1.00007 4.38155e-06 - 6 109.47 0.000404145 ----------------- Step 190000 ----- CPU = 530.0083 (sec) ---------------- -TotEng = -3384.8559 KinEng = 642.1923 Temp = 296.4801 -PotEng = -4027.0481 E_bond = 1.9860 E_angle = 5.3846 -E_dihed = 1.1014 E_impro = 0.0000 E_vdwl = 795.4604 -E_coul = 14592.9130 E_long = -19423.8935 Press = 98.2005 -Volume = 10834.1162 -SHAKE stats (type/ave/delta) on step 195000 - 2 1.09003 3.59244e-07 - 4 0.945023 0 - 5 1.00002 3.82866e-06 - 6 109.47 0.000432298 ----------------- Step 195000 ----- CPU = 544.6739 (sec) ---------------- -TotEng = -3369.4419 KinEng = 612.0219 Temp = 282.5514 -PotEng = -3981.4638 E_bond = 0.3500 E_angle = 2.6546 -E_dihed = 0.4050 E_impro = 0.0000 E_vdwl = 741.0743 -E_coul = 14700.0123 E_long = -19425.9600 Press = -540.2176 -Volume = 11115.4759 -SHAKE stats (type/ave/delta) on step 200000 - 2 1.09007 1.24136e-07 - 4 0.945058 0 - 5 1.00006 3.76752e-06 - 6 109.47 0.00036046 ----------------- Step 200000 ----- CPU = 558.9422 (sec) ---------------- -TotEng = -3368.2201 KinEng = 606.6655 Temp = 280.0785 -PotEng = -3974.8856 E_bond = 0.6393 E_angle = 3.8740 -E_dihed = 0.3755 E_impro = 0.0000 E_vdwl = 739.5022 -E_coul = 14704.9519 E_long = -19424.2285 Press = -779.2284 -Volume = 11175.5620 -SHAKE stats (type/ave/delta) on step 205000 - 2 1.0899 3.10023e-06 - 4 0.944914 0 - 5 0.99991 5.25185e-06 - 6 109.47 0.000563387 ----------------- Step 205000 ----- CPU = 573.0566 (sec) ---------------- -TotEng = -3407.5870 KinEng = 626.2247 Temp = 289.1084 -PotEng = -4033.8117 E_bond = 0.5671 E_angle = 4.9589 -E_dihed = 0.6503 E_impro = 0.0000 E_vdwl = 792.0938 -E_coul = 14591.1328 E_long = -19423.2146 Press = 149.6075 -Volume = 10936.8430 -SHAKE stats (type/ave/delta) on step 210000 - 2 1.08972 4.54156e-07 - 4 0.944754 0 - 5 0.99974 4.26657e-06 - 6 109.47 0.000372409 ----------------- Step 210000 ----- CPU = 587.2564 (sec) ---------------- -TotEng = -3315.6591 KinEng = 633.8042 Temp = 292.6076 -PotEng = -3949.4632 E_bond = 0.0550 E_angle = 4.0835 -E_dihed = 0.2309 E_impro = 0.0000 E_vdwl = 768.9512 -E_coul = 14700.3592 E_long = -19423.1431 Press = 549.4020 -Volume = 10923.2484 -SHAKE stats (type/ave/delta) on step 215000 - 2 1.09015 8.18956e-07 - 4 0.94513 0 - 5 1.00014 6.58715e-06 - 6 109.47 0.000530662 ----------------- Step 215000 ----- CPU = 601.3421 (sec) ---------------- -TotEng = -3348.3285 KinEng = 671.8358 Temp = 310.1656 -PotEng = -4020.1643 E_bond = 0.7842 E_angle = 3.7877 -E_dihed = 1.3570 E_impro = 0.0000 E_vdwl = 722.4017 -E_coul = 14675.0650 E_long = -19423.5599 Press = -829.7519 -Volume = 10658.5334 -SHAKE stats (type/ave/delta) on step 220000 - 2 1.08986 1.75083e-06 - 4 0.944881 0 - 5 0.999876 1.01563e-05 - 6 109.47 0.00136193 ----------------- Step 220000 ----- CPU = 614.7311 (sec) ---------------- -TotEng = -3336.4331 KinEng = 674.7573 Temp = 311.5143 -PotEng = -4011.1903 E_bond = 0.5746 E_angle = 3.1131 -E_dihed = 1.0737 E_impro = 0.0000 E_vdwl = 781.4743 -E_coul = 14625.7551 E_long = -19423.1811 Press = 19.2920 -Volume = 10982.9195 -SHAKE stats (type/ave/delta) on step 225000 - 2 1.09003 4.87518e-07 - 4 0.945029 0 - 5 1.00003 4.63552e-06 - 6 109.47 0.000443515 ----------------- Step 225000 ----- CPU = 628.4520 (sec) ---------------- -TotEng = -3321.9569 KinEng = 645.3232 Temp = 297.9256 -PotEng = -3967.2802 E_bond = 0.1524 E_angle = 1.6991 -E_dihed = 0.3986 E_impro = 0.0000 E_vdwl = 752.8422 -E_coul = 14703.6794 E_long = -19426.0518 Press = 141.2741 -Volume = 11027.2727 -SHAKE stats (type/ave/delta) on step 230000 - 2 1.08991 1.63749e-06 - 4 0.944926 0 - 5 0.999922 5.59503e-06 - 6 109.47 0.000458562 ----------------- Step 230000 ----- CPU = 642.6200 (sec) ---------------- -TotEng = -3346.8437 KinEng = 640.3805 Temp = 295.6437 -PotEng = -3987.2242 E_bond = 0.4993 E_angle = 3.1500 -E_dihed = 0.9622 E_impro = 0.0000 E_vdwl = 831.2181 -E_coul = 14600.8298 E_long = -19423.8836 Press = 790.7127 -Volume = 11275.4734 -SHAKE stats (type/ave/delta) on step 235000 - 2 1.08993 7.70971e-07 - 4 0.94494 1.77636e-15 - 5 0.999939 7.25555e-06 - 6 109.47 0.000573413 ----------------- Step 235000 ----- CPU = 657.0153 (sec) ---------------- -TotEng = -3359.5620 KinEng = 663.3836 Temp = 306.2635 -PotEng = -4022.9455 E_bond = 0.6365 E_angle = 4.1221 -E_dihed = 0.4453 E_impro = 0.0000 E_vdwl = 765.5045 -E_coul = 14631.3427 E_long = -19424.9966 Press = -334.3567 -Volume = 11089.9983 -SHAKE stats (type/ave/delta) on step 240000 - 2 1.09002 2.96297e-07 - 4 0.945016 0 - 5 1.00002 4.99319e-06 - 6 109.47 0.000485689 ----------------- Step 240000 ----- CPU = 670.9107 (sec) ---------------- -TotEng = -3362.4162 KinEng = 647.6714 Temp = 299.0096 -PotEng = -4010.0876 E_bond = 1.4519 E_angle = 2.5452 -E_dihed = 1.1934 E_impro = 0.0000 E_vdwl = 759.3343 -E_coul = 14650.6863 E_long = -19425.2987 Press = -51.5821 -Volume = 10972.7491 -SHAKE stats (type/ave/delta) on step 245000 - 2 1.08998 2.60779e-07 - 4 0.944983 0 - 5 0.999983 4.3588e-06 - 6 109.47 0.000381878 ----------------- Step 245000 ----- CPU = 684.6254 (sec) ---------------- -TotEng = -3367.3356 KinEng = 635.4447 Temp = 293.3649 -PotEng = -4002.7803 E_bond = 0.9045 E_angle = 6.0785 -E_dihed = 0.2995 E_impro = 0.0000 E_vdwl = 768.1057 -E_coul = 14647.1116 E_long = -19425.2802 Press = 537.9255 -Volume = 10769.5087 -SHAKE stats (type/ave/delta) on step 250000 - 2 1.08996 2.20595e-06 - 4 0.944956 0 - 5 0.99996 1.05466e-05 - 6 109.47 0.00100664 ----------------- Step 250000 ----- CPU = 698.0898 (sec) ---------------- -TotEng = -3347.8394 KinEng = 654.6917 Temp = 302.2507 -PotEng = -4002.5311 E_bond = 0.3812 E_angle = 3.7870 -E_dihed = 0.1802 E_impro = 0.0000 E_vdwl = 833.9813 -E_coul = 14585.6864 E_long = -19426.5472 Press = 1198.8835 -Volume = 10914.3417 -SHAKE stats (type/ave/delta) on step 255000 - 2 1.0899 1.56285e-06 - 4 0.944914 0 - 5 0.99991 4.29285e-06 - 6 109.47 0.000474725 ----------------- Step 255000 ----- CPU = 710.3116 (sec) ---------------- -TotEng = -3287.5389 KinEng = 673.3965 Temp = 310.8861 -PotEng = -3960.9354 E_bond = 0.4095 E_angle = 3.4508 -E_dihed = 2.2445 E_impro = 0.0000 E_vdwl = 777.9654 -E_coul = 14679.5775 E_long = -19424.5831 Press = 892.5834 -Volume = 10733.1404 -SHAKE stats (type/ave/delta) on step 260000 - 2 1.0899 2.39285e-06 - 4 0.944914 0 - 5 0.999909 1.31447e-05 - 6 109.47 0.00102741 ----------------- Step 260000 ----- CPU = 722.9378 (sec) ---------------- -TotEng = -3308.2644 KinEng = 637.2134 Temp = 294.1815 -PotEng = -3945.4779 E_bond = 0.7004 E_angle = 4.7143 -E_dihed = 1.1539 E_impro = 0.0000 E_vdwl = 754.9067 -E_coul = 14713.1319 E_long = -19420.0852 Press = -148.4686 -Volume = 11088.7758 -SHAKE stats (type/ave/delta) on step 265000 - 2 1.09016 6.42304e-06 - 4 0.945138 0 - 5 1.00015 1.209e-05 - 6 109.47 0.00125078 ----------------- Step 265000 ----- CPU = 735.5696 (sec) ---------------- -TotEng = -3333.7438 KinEng = 676.1184 Temp = 312.1427 -PotEng = -4009.8622 E_bond = 0.1596 E_angle = 2.0843 -E_dihed = 0.1300 E_impro = 0.0000 E_vdwl = 745.2285 -E_coul = 14666.4723 E_long = -19423.9370 Press = -489.6098 -Volume = 10944.7009 -SHAKE stats (type/ave/delta) on step 270000 - 2 1.08985 1.24893e-06 - 4 0.94487 0 - 5 0.999864 6.20117e-06 - 6 109.47 0.000543715 ----------------- Step 270000 ----- CPU = 748.3656 (sec) ---------------- -TotEng = -3286.1862 KinEng = 658.3531 Temp = 303.9410 -PotEng = -3944.5393 E_bond = 0.0078 E_angle = 5.5665 -E_dihed = 1.8177 E_impro = 0.0000 E_vdwl = 769.6539 -E_coul = 14700.7568 E_long = -19422.3419 Press = 928.5623 -Volume = 10647.5888 -SHAKE stats (type/ave/delta) on step 275000 - 2 1.09 6.42522e-07 - 4 0.945003 0 - 5 1 4.53304e-06 - 6 109.47 0.000390055 ----------------- Step 275000 ----- CPU = 760.9428 (sec) ---------------- -TotEng = -3298.4228 KinEng = 666.6421 Temp = 307.7678 -PotEng = -3965.0649 E_bond = 0.4264 E_angle = 5.5729 -E_dihed = 1.1816 E_impro = 0.0000 E_vdwl = 725.9212 -E_coul = 14727.3371 E_long = -19425.5040 Press = -1216.0912 -Volume = 11407.7429 -SHAKE stats (type/ave/delta) on step 280000 - 2 1.09001 7.48893e-07 - 4 0.945009 0 - 5 1.00001 5.59293e-06 - 6 109.47 0.000510291 ----------------- Step 280000 ----- CPU = 774.5706 (sec) ---------------- -TotEng = -3322.3239 KinEng = 660.6655 Temp = 305.0086 -PotEng = -3982.9895 E_bond = 2.1038 E_angle = 3.5420 -E_dihed = 0.5793 E_impro = 0.0000 E_vdwl = 754.3665 -E_coul = 14679.2307 E_long = -19422.8117 Press = -18.6922 -Volume = 11001.9122 -SHAKE stats (type/ave/delta) on step 285000 - 2 1.09015 1.3193e-06 - 4 0.945131 0 - 5 1.00014 4.5379e-06 - 6 109.47 0.000522307 ----------------- Step 285000 ----- CPU = 788.1360 (sec) ---------------- -TotEng = -3370.6317 KinEng = 647.6780 Temp = 299.0127 -PotEng = -4018.3097 E_bond = 1.4887 E_angle = 4.8756 -E_dihed = 0.4294 E_impro = 0.0000 E_vdwl = 717.7238 -E_coul = 14680.3674 E_long = -19423.1948 Press = -990.5482 -Volume = 10764.1555 -SHAKE stats (type/ave/delta) on step 290000 - 2 1.09017 9.10286e-07 - 4 0.945145 0 - 5 1.00015 4.90851e-06 - 6 109.47 0.000402761 ----------------- Step 290000 ----- CPU = 801.4368 (sec) ---------------- -TotEng = -3331.9387 KinEng = 659.1255 Temp = 304.2976 -PotEng = -3991.0642 E_bond = 0.0762 E_angle = 7.0138 -E_dihed = 0.7576 E_impro = 0.0000 E_vdwl = 779.6877 -E_coul = 14645.8679 E_long = -19424.4674 Press = -196.4630 -Volume = 11259.2116 -SHAKE stats (type/ave/delta) on step 295000 - 2 1.08996 8.30155e-07 - 4 0.944968 0 - 5 0.999967 5.59981e-06 - 6 109.47 0.000794501 ----------------- Step 295000 ----- CPU = 815.1969 (sec) ---------------- -TotEng = -3366.4402 KinEng = 657.6451 Temp = 303.6142 -PotEng = -4024.0853 E_bond = 0.8057 E_angle = 4.7255 -E_dihed = 0.1999 E_impro = 0.0000 E_vdwl = 768.1397 -E_coul = 14625.2581 E_long = -19423.2141 Press = -520.6622 -Volume = 11033.3024 -SHAKE stats (type/ave/delta) on step 300000 - 2 1.09005 2.03477e-06 - 4 0.945041 0 - 5 1.00004 7.53399e-06 - 6 109.47 0.000927262 ----------------- Step 300000 ----- CPU = 828.5081 (sec) ---------------- -TotEng = -3343.8905 KinEng = 639.8471 Temp = 295.3974 -PotEng = -3983.7376 E_bond = 2.2612 E_angle = 3.0993 -E_dihed = 1.5324 E_impro = 0.0000 E_vdwl = 757.8990 -E_coul = 14676.2016 E_long = -19424.7310 Press = -90.5897 -Volume = 10759.1839 -SHAKE stats (type/ave/delta) on step 305000 - 2 1.09009 5.39966e-07 - 4 0.945081 0 - 5 1.00009 7.5038e-06 - 6 109.47 0.000546481 ----------------- Step 305000 ----- CPU = 842.9049 (sec) ---------------- -TotEng = -3303.7587 KinEng = 680.2045 Temp = 314.0291 -PotEng = -3983.9632 E_bond = 1.2699 E_angle = 5.3445 -E_dihed = 2.0766 E_impro = 0.0000 E_vdwl = 761.6066 -E_coul = 14669.4176 E_long = -19423.6785 Press = 277.5992 -Volume = 10745.2652 -SHAKE stats (type/ave/delta) on step 310000 - 2 1.08991 5.08067e-06 - 4 0.944927 0 - 5 0.999921 1.0601e-05 - 6 109.47 0.000802162 ----------------- Step 310000 ----- CPU = 856.8776 (sec) ---------------- -TotEng = -3379.8763 KinEng = 685.3580 Temp = 316.4084 -PotEng = -4065.2343 E_bond = 1.0356 E_angle = 2.9506 -E_dihed = 0.1539 E_impro = 0.0000 E_vdwl = 823.9918 -E_coul = 14531.9472 E_long = -19425.3134 Press = 805.4702 -Volume = 10971.0150 -SHAKE stats (type/ave/delta) on step 315000 - 2 1.08999 3.64082e-06 - 4 0.944993 0 - 5 0.999993 1.18224e-05 - 6 109.47 0.000815624 ----------------- Step 315000 ----- CPU = 870.3995 (sec) ---------------- -TotEng = -3406.9594 KinEng = 634.5240 Temp = 292.9399 -PotEng = -4041.4834 E_bond = 0.3754 E_angle = 2.6054 -E_dihed = 0.4364 E_impro = 0.0000 E_vdwl = 792.0932 -E_coul = 14585.1214 E_long = -19422.1152 Press = 398.0680 -Volume = 10746.7470 -SHAKE stats (type/ave/delta) on step 320000 - 2 1.09001 4.06796e-07 - 4 0.945006 0 - 5 1.00001 4.60523e-06 - 6 109.47 0.000403182 ----------------- Step 320000 ----- CPU = 883.4391 (sec) ---------------- -TotEng = -3339.2624 KinEng = 668.8794 Temp = 308.8007 -PotEng = -4008.1418 E_bond = 0.0804 E_angle = 4.3030 -E_dihed = 0.4231 E_impro = 0.0000 E_vdwl = 825.3205 -E_coul = 14586.0994 E_long = -19424.3682 Press = 835.5836 -Volume = 11158.0547 -SHAKE stats (type/ave/delta) on step 325000 - 2 1.08995 4.49891e-07 - 4 0.944953 0 - 5 0.999951 6.06318e-06 - 6 109.47 0.000406907 ----------------- Step 325000 ----- CPU = 896.9399 (sec) ---------------- -TotEng = -3285.9715 KinEng = 699.0452 Temp = 322.7273 -PotEng = -3985.0167 E_bond = 0.6191 E_angle = 2.3884 -E_dihed = 1.3109 E_impro = 0.0000 E_vdwl = 751.8455 -E_coul = 14683.2370 E_long = -19424.4177 Press = -311.1772 -Volume = 11166.3134 -SHAKE stats (type/ave/delta) on step 330000 - 2 1.08997 1.13376e-06 - 4 0.944975 0 - 5 0.999971 1.2315e-05 - 6 109.47 0.00109613 ----------------- Step 330000 ----- CPU = 911.5080 (sec) ---------------- -TotEng = -3361.4410 KinEng = 661.3138 Temp = 305.3079 -PotEng = -4022.7547 E_bond = 0.3778 E_angle = 4.9670 -E_dihed = 0.4987 E_impro = 0.0000 E_vdwl = 818.5511 -E_coul = 14576.7212 E_long = -19423.8705 Press = 529.8082 -Volume = 11149.5560 -SHAKE stats (type/ave/delta) on step 335000 - 2 1.08998 1.70748e-06 - 4 0.944981 0 - 5 0.99998 4.79929e-06 - 6 109.47 0.000553061 ----------------- Step 335000 ----- CPU = 925.0737 (sec) ---------------- -TotEng = -3270.9078 KinEng = 679.9893 Temp = 313.9298 -PotEng = -3950.8971 E_bond = 0.3655 E_angle = 2.3129 -E_dihed = 0.0471 E_impro = 0.0000 E_vdwl = 715.4335 -E_coul = 14755.1204 E_long = -19424.1765 Press = -275.3930 -Volume = 10919.2615 -SHAKE stats (type/ave/delta) on step 340000 - 2 1.09005 3.56521e-06 - 4 0.945047 0 - 5 1.00005 1.15958e-05 - 6 109.47 0.000950853 ----------------- Step 340000 ----- CPU = 938.7333 (sec) ---------------- -TotEng = -3397.6994 KinEng = 586.2884 Temp = 270.6710 -PotEng = -3983.9877 E_bond = 0.1408 E_angle = 4.0367 -E_dihed = 1.3124 E_impro = 0.0000 E_vdwl = 740.3977 -E_coul = 14693.5591 E_long = -19423.4344 Press = -331.3834 -Volume = 10838.9085 -SHAKE stats (type/ave/delta) on step 345000 - 2 1.0899 1.375e-06 - 4 0.944916 0 - 5 0.999912 7.13393e-06 - 6 109.47 0.000688664 ----------------- Step 345000 ----- CPU = 952.5219 (sec) ---------------- -TotEng = -3341.7842 KinEng = 661.1330 Temp = 305.2245 -PotEng = -4002.9173 E_bond = 0.2310 E_angle = 5.9512 -E_dihed = 0.2599 E_impro = 0.0000 E_vdwl = 763.9499 -E_coul = 14649.4744 E_long = -19422.7838 Press = -67.4670 -Volume = 10997.1784 -SHAKE stats (type/ave/delta) on step 350000 - 2 1.08981 3.36224e-06 - 4 0.944831 0 - 5 0.999822 5.78744e-06 - 6 109.47 0.000551741 ----------------- Step 350000 ----- CPU = 966.2755 (sec) ---------------- -TotEng = -3325.9057 KinEng = 645.5769 Temp = 298.0427 -PotEng = -3971.4826 E_bond = 0.3137 E_angle = 7.1740 -E_dihed = 0.3488 E_impro = 0.0000 E_vdwl = 774.9491 -E_coul = 14668.4528 E_long = -19422.7211 Press = 698.1351 -Volume = 10938.3950 -SHAKE stats (type/ave/delta) on step 355000 - 2 1.09004 3.19808e-06 - 4 0.945037 0 - 5 1.00004 1.13945e-05 - 6 109.47 0.00111503 ----------------- Step 355000 ----- CPU = 979.8577 (sec) ---------------- -TotEng = -3388.7219 KinEng = 631.2230 Temp = 291.4159 -PotEng = -4019.9449 E_bond = 0.0335 E_angle = 1.9123 -E_dihed = 0.3291 E_impro = 0.0000 E_vdwl = 700.3259 -E_coul = 14702.7395 E_long = -19425.2852 Press = -1626.6141 -Volume = 11041.4494 -SHAKE stats (type/ave/delta) on step 360000 - 2 1.08997 9.65498e-07 - 4 0.944975 0 - 5 0.999974 6.2514e-06 - 6 109.47 0.000596489 ----------------- Step 360000 ----- CPU = 993.8164 (sec) ---------------- -TotEng = -3366.3880 KinEng = 651.5460 Temp = 300.7984 -PotEng = -4017.9340 E_bond = 0.0269 E_angle = 4.5577 -E_dihed = 0.2248 E_impro = 0.0000 E_vdwl = 763.7455 -E_coul = 14637.2807 E_long = -19423.7697 Press = -205.9024 -Volume = 10935.3895 -SHAKE stats (type/ave/delta) on step 365000 - 2 1.09003 1.62868e-06 - 4 0.945027 1.55431e-15 - 5 1.00003 5.12272e-06 - 6 109.47 0.000536875 ----------------- Step 365000 ----- CPU = 1007.6414 (sec) ---------------- -TotEng = -3394.6641 KinEng = 610.7599 Temp = 281.9688 -PotEng = -4005.4240 E_bond = 0.1743 E_angle = 2.9886 -E_dihed = 0.0715 E_impro = 0.0000 E_vdwl = 754.9596 -E_coul = 14663.1180 E_long = -19426.7361 Press = -259.9897 -Volume = 10749.6855 -SHAKE stats (type/ave/delta) on step 370000 - 2 1.09001 6.49168e-07 - 4 0.945006 0 - 5 1.00001 4.24464e-06 - 6 109.47 0.000441619 ----------------- Step 370000 ----- CPU = 1022.0635 (sec) ---------------- -TotEng = -3350.0960 KinEng = 624.5206 Temp = 288.3216 -PotEng = -3974.6166 E_bond = 1.8115 E_angle = 4.4752 -E_dihed = 0.1767 E_impro = 0.0000 E_vdwl = 783.6136 -E_coul = 14658.9193 E_long = -19423.6128 Press = 396.2697 -Volume = 10953.3489 -SHAKE stats (type/ave/delta) on step 375000 - 2 1.08993 3.6728e-06 - 4 0.94494 0 - 5 0.999938 6.71868e-06 - 6 109.47 0.000949787 ----------------- Step 375000 ----- CPU = 1036.3016 (sec) ---------------- -TotEng = -3259.3804 KinEng = 681.8596 Temp = 314.7932 -PotEng = -3941.2400 E_bond = 0.3335 E_angle = 5.3134 -E_dihed = 0.2890 E_impro = 0.0000 E_vdwl = 752.3687 -E_coul = 14721.5342 E_long = -19421.0789 Press = 751.1434 -Volume = 10707.2303 -SHAKE stats (type/ave/delta) on step 380000 - 2 1.08992 4.89686e-07 - 4 0.944935 0 - 5 0.999932 4.18497e-06 - 6 109.47 0.000415401 ----------------- Step 380000 ----- CPU = 1048.9112 (sec) ---------------- -TotEng = -3352.6221 KinEng = 663.4913 Temp = 306.3132 -PotEng = -4016.1135 E_bond = 0.0445 E_angle = 7.9476 -E_dihed = 0.0712 E_impro = 0.0000 E_vdwl = 783.8758 -E_coul = 14616.6096 E_long = -19424.6621 Press = 287.5725 -Volume = 10905.9593 -SHAKE stats (type/ave/delta) on step 385000 - 2 1.08994 5.08309e-07 - 4 0.944948 0 - 5 0.999947 5.52528e-06 - 6 109.47 0.000476888 ----------------- Step 385000 ----- CPU = 1061.3251 (sec) ---------------- -TotEng = -3417.0640 KinEng = 630.8360 Temp = 291.2372 -PotEng = -4047.8999 E_bond = 0.7004 E_angle = 2.2236 -E_dihed = 0.1001 E_impro = 0.0000 E_vdwl = 770.1137 -E_coul = 14599.1169 E_long = -19420.1547 Press = -366.5919 -Volume = 10954.3382 -SHAKE stats (type/ave/delta) on step 390000 - 2 1.0899 5.76724e-07 - 4 0.944914 0 - 5 0.99991 4.30495e-06 - 6 109.47 0.000382198 ----------------- Step 390000 ----- CPU = 1073.5260 (sec) ---------------- -TotEng = -3391.3279 KinEng = 627.6511 Temp = 289.7669 -PotEng = -4018.9790 E_bond = 0.3025 E_angle = 5.0992 -E_dihed = 0.3330 E_impro = 0.0000 E_vdwl = 784.5610 -E_coul = 14614.1256 E_long = -19423.4003 Press = 92.8064 -Volume = 10958.5125 -SHAKE stats (type/ave/delta) on step 395000 - 2 1.09002 1.13096e-06 - 4 0.945016 0 - 5 1.00002 6.64571e-06 - 6 109.47 0.000616951 ----------------- Step 395000 ----- CPU = 1085.6498 (sec) ---------------- -TotEng = -3418.3341 KinEng = 613.0442 Temp = 283.0233 -PotEng = -4031.3783 E_bond = 2.3675 E_angle = 5.0049 -E_dihed = 0.1556 E_impro = 0.0000 E_vdwl = 775.8000 -E_coul = 14610.7718 E_long = -19425.4781 Press = -242.1845 -Volume = 10744.9146 -SHAKE stats (type/ave/delta) on step 400000 - 2 1.09009 5.25454e-07 - 4 0.945076 0 - 5 1.00008 4.29759e-06 - 6 109.47 0.000518304 ----------------- Step 400000 ----- CPU = 1097.9236 (sec) ---------------- -TotEng = -3327.8595 KinEng = 682.3654 Temp = 315.0268 -PotEng = -4010.2249 E_bond = 0.7537 E_angle = 2.5410 -E_dihed = 1.2764 E_impro = 0.0000 E_vdwl = 776.1969 -E_coul = 14631.9733 E_long = -19422.9663 Press = 451.9626 -Volume = 10847.5835 -SHAKE stats (type/ave/delta) on step 405000 - 2 1.08986 3.1058e-07 - 4 0.944882 0 - 5 0.999876 4.28468e-06 - 6 109.47 0.000368282 ----------------- Step 405000 ----- CPU = 1111.2262 (sec) ---------------- -TotEng = -3381.0183 KinEng = 666.3934 Temp = 307.6530 -PotEng = -4047.4117 E_bond = 1.9127 E_angle = 2.7291 -E_dihed = 0.4929 E_impro = 0.0000 E_vdwl = 827.7339 -E_coul = 14542.2359 E_long = -19422.5163 Press = 1256.3453 -Volume = 10806.4669 -SHAKE stats (type/ave/delta) on step 410000 - 2 1.08995 1.79637e-07 - 4 0.944959 0 - 5 0.999957 3.96634e-06 - 6 109.47 0.00036723 ----------------- Step 410000 ----- CPU = 1124.5350 (sec) ---------------- -TotEng = -3438.1019 KinEng = 660.3256 Temp = 304.8517 -PotEng = -4098.4274 E_bond = 0.3795 E_angle = 5.1459 -E_dihed = 0.9197 E_impro = 0.0000 E_vdwl = 819.0138 -E_coul = 14501.7377 E_long = -19425.6241 Press = -4.9669 -Volume = 11114.3799 -SHAKE stats (type/ave/delta) on step 415000 - 2 1.0899 4.37939e-07 - 4 0.94491 0 - 5 0.999906 4.60602e-06 - 6 109.47 0.000618121 ----------------- Step 415000 ----- CPU = 1138.1054 (sec) ---------------- -TotEng = -3366.7815 KinEng = 644.6205 Temp = 297.6011 -PotEng = -4011.4020 E_bond = 0.2704 E_angle = 3.6489 -E_dihed = 0.2578 E_impro = 0.0000 E_vdwl = 749.9077 -E_coul = 14658.3063 E_long = -19423.7930 Press = -457.7025 -Volume = 10928.0755 -SHAKE stats (type/ave/delta) on step 420000 - 2 1.09005 6.07916e-08 - 4 0.945045 0 - 5 1.00005 3.41969e-06 - 6 109.47 0.00037349 ----------------- Step 420000 ----- CPU = 1151.6334 (sec) ---------------- -TotEng = -3340.3825 KinEng = 656.5783 Temp = 303.1217 -PotEng = -3996.9608 E_bond = 0.2088 E_angle = 3.4351 -E_dihed = 0.4352 E_impro = 0.0000 E_vdwl = 740.3101 -E_coul = 14679.6832 E_long = -19421.0331 Press = -560.8079 -Volume = 11105.2162 -SHAKE stats (type/ave/delta) on step 425000 - 2 1.09005 2.39207e-07 - 4 0.945044 0 - 5 1.00005 5.03269e-06 - 6 109.47 0.000506923 ----------------- Step 425000 ----- CPU = 1165.2644 (sec) ---------------- -TotEng = -3391.3863 KinEng = 613.5296 Temp = 283.2475 -PotEng = -4004.9160 E_bond = 0.7659 E_angle = 3.9233 -E_dihed = 1.2178 E_impro = 0.0000 E_vdwl = 751.4808 -E_coul = 14660.6288 E_long = -19422.9325 Press = -627.0113 -Volume = 11114.7965 -SHAKE stats (type/ave/delta) on step 430000 - 2 1.09 2.54349e-07 - 4 0.945004 0 - 5 1.00001 3.82598e-06 - 6 109.47 0.00035545 ----------------- Step 430000 ----- CPU = 1178.7863 (sec) ---------------- -TotEng = -3275.8858 KinEng = 652.3998 Temp = 301.1926 -PotEng = -3928.2856 E_bond = 0.1332 E_angle = 3.6232 -E_dihed = 2.7025 E_impro = 0.0000 E_vdwl = 776.8148 -E_coul = 14708.9182 E_long = -19420.4775 Press = 713.3029 -Volume = 10967.2089 -SHAKE stats (type/ave/delta) on step 435000 - 2 1.08993 2.53015e-06 - 4 0.94494 1.66533e-15 - 5 0.999938 1.20782e-05 - 6 109.47 0.000792126 ----------------- Step 435000 ----- CPU = 1192.8988 (sec) ---------------- -TotEng = -3302.2803 KinEng = 652.9024 Temp = 301.4246 -PotEng = -3955.1827 E_bond = 1.0661 E_angle = 3.6303 -E_dihed = 0.9667 E_impro = 0.0000 E_vdwl = 755.8787 -E_coul = 14705.4735 E_long = -19422.1980 Press = -215.3898 -Volume = 11165.9066 -SHAKE stats (type/ave/delta) on step 440000 - 2 1.08992 9.65758e-07 - 4 0.944934 1.66533e-15 - 5 0.999931 8.98638e-06 - 6 109.47 0.000761183 ----------------- Step 440000 ----- CPU = 1206.5905 (sec) ---------------- -TotEng = -3348.2064 KinEng = 676.6062 Temp = 312.3679 -PotEng = -4024.8126 E_bond = 0.0416 E_angle = 4.5902 -E_dihed = 1.3341 E_impro = 0.0000 E_vdwl = 813.4394 -E_coul = 14580.7968 E_long = -19425.0148 Press = 696.4884 -Volume = 11022.9022 -SHAKE stats (type/ave/delta) on step 445000 - 2 1.0899 9.588e-07 - 4 0.944917 0 - 5 0.999913 5.48396e-06 - 6 109.47 0.000489463 ----------------- Step 445000 ----- CPU = 1220.1602 (sec) ---------------- -TotEng = -3342.5750 KinEng = 670.1728 Temp = 309.3978 -PotEng = -4012.7478 E_bond = 0.1825 E_angle = 2.1560 -E_dihed = 0.7693 E_impro = 0.0000 E_vdwl = 800.3070 -E_coul = 14607.4219 E_long = -19423.5845 Press = 353.5812 -Volume = 11089.0442 -SHAKE stats (type/ave/delta) on step 450000 - 2 1.08997 9.3799e-07 - 4 0.944973 0 - 5 0.999972 1.17433e-05 - 6 109.47 0.00100945 ----------------- Step 450000 ----- CPU = 1233.8160 (sec) ---------------- -TotEng = -3329.5778 KinEng = 649.9707 Temp = 300.0712 -PotEng = -3979.5485 E_bond = 0.2809 E_angle = 1.2724 -E_dihed = 0.5280 E_impro = 0.0000 E_vdwl = 753.6038 -E_coul = 14688.9815 E_long = -19424.2152 Press = -369.8497 -Volume = 11117.8664 -SHAKE stats (type/ave/delta) on step 455000 - 2 1.08988 3.89849e-06 - 4 0.944899 0 - 5 0.999895 1.48105e-05 - 6 109.47 0.00102008 ----------------- Step 455000 ----- CPU = 1247.8663 (sec) ---------------- -TotEng = -3386.4709 KinEng = 621.4483 Temp = 286.9033 -PotEng = -4007.9192 E_bond = 0.1669 E_angle = 1.7519 -E_dihed = 0.6563 E_impro = 0.0000 E_vdwl = 725.8768 -E_coul = 14689.2012 E_long = -19425.5723 Press = -487.5576 -Volume = 10699.5613 -SHAKE stats (type/ave/delta) on step 460000 - 2 1.08996 1.60252e-06 - 4 0.944964 0 - 5 0.999962 8.40114e-06 - 6 109.47 0.000577104 ----------------- Step 460000 ----- CPU = 1262.0802 (sec) ---------------- -TotEng = -3334.3828 KinEng = 642.6122 Temp = 296.6740 -PotEng = -3976.9950 E_bond = 0.4544 E_angle = 3.2520 -E_dihed = 0.0585 E_impro = 0.0000 E_vdwl = 726.8084 -E_coul = 14713.6106 E_long = -19421.1789 Press = -896.5658 -Volume = 11096.0937 -SHAKE stats (type/ave/delta) on step 465000 - 2 1.09002 5.82515e-06 - 4 0.945016 0 - 5 1.00002 7.49803e-06 - 6 109.47 0.00075768 ----------------- Step 465000 ----- CPU = 1276.2731 (sec) ---------------- -TotEng = -3367.0444 KinEng = 661.7786 Temp = 305.5225 -PotEng = -4028.8231 E_bond = 0.1165 E_angle = 1.5239 -E_dihed = 0.0339 E_impro = 0.0000 E_vdwl = 741.4161 -E_coul = 14652.2986 E_long = -19424.2121 Press = -179.1161 -Volume = 10741.5285 -SHAKE stats (type/ave/delta) on step 470000 - 2 1.08998 3.05663e-06 - 4 0.944986 4.44089e-16 - 5 0.999986 6.68816e-06 - 6 109.47 0.000654197 ----------------- Step 470000 ----- CPU = 1289.6898 (sec) ---------------- -TotEng = -3389.9197 KinEng = 612.0802 Temp = 282.5783 -PotEng = -4001.9999 E_bond = 0.5006 E_angle = 2.8326 -E_dihed = 1.4865 E_impro = 0.0000 E_vdwl = 770.9955 -E_coul = 14646.2900 E_long = -19424.1050 Press = 53.9154 -Volume = 10806.1129 -SHAKE stats (type/ave/delta) on step 475000 - 2 1.09007 1.39859e-07 - 4 0.945062 0 - 5 1.00007 4.55428e-06 - 6 109.47 0.000476495 ----------------- Step 475000 ----- CPU = 1303.2478 (sec) ---------------- -TotEng = -3350.0890 KinEng = 654.1859 Temp = 302.0172 -PotEng = -4004.2750 E_bond = 1.1525 E_angle = 2.0695 -E_dihed = 1.4381 E_impro = 0.0000 E_vdwl = 765.0797 -E_coul = 14649.4455 E_long = -19423.4603 Press = -7.3744 -Volume = 10960.3397 -SHAKE stats (type/ave/delta) on step 480000 - 2 1.08993 1.17907e-06 - 4 0.944939 0 - 5 0.999936 6.03869e-06 - 6 109.47 0.000531638 ----------------- Step 480000 ----- CPU = 1317.1297 (sec) ---------------- -TotEng = -3292.2331 KinEng = 637.1215 Temp = 294.1391 -PotEng = -3929.3547 E_bond = 0.4588 E_angle = 2.7736 -E_dihed = 0.3505 E_impro = 0.0000 E_vdwl = 742.3282 -E_coul = 14747.7986 E_long = -19423.0644 Press = 204.2037 -Volume = 10975.2421 -SHAKE stats (type/ave/delta) on step 485000 - 2 1.09 7.02542e-07 - 4 0.945 0 - 5 1 6.78767e-06 - 6 109.47 0.000514182 ----------------- Step 485000 ----- CPU = 1330.8873 (sec) ---------------- -TotEng = -3386.7545 KinEng = 633.7881 Temp = 292.6002 -PotEng = -4020.5427 E_bond = 0.3011 E_angle = 3.7129 -E_dihed = 1.3400 E_impro = 0.0000 E_vdwl = 715.6647 -E_coul = 14680.3336 E_long = -19421.8950 Press = -1074.5552 -Volume = 10917.0546 -SHAKE stats (type/ave/delta) on step 490000 - 2 1.09009 1.25737e-06 - 4 0.945082 0 - 5 1.00008 1.09464e-05 - 6 109.47 0.00108256 ----------------- Step 490000 ----- CPU = 1344.9200 (sec) ---------------- -TotEng = -3385.1845 KinEng = 632.7906 Temp = 292.1396 -PotEng = -4017.9751 E_bond = 0.4098 E_angle = 3.2725 -E_dihed = 0.3661 E_impro = 0.0000 E_vdwl = 782.2863 -E_coul = 14620.2523 E_long = -19424.5620 Press = -203.9293 -Volume = 11134.7522 -SHAKE stats (type/ave/delta) on step 495000 - 2 1.09013 1.4761e-06 - 4 0.94511 0 - 5 1.00012 6.25228e-06 - 6 109.47 0.000712223 ----------------- Step 495000 ----- CPU = 1358.4286 (sec) ---------------- -TotEng = -3324.8564 KinEng = 652.4906 Temp = 301.2345 -PotEng = -3977.3470 E_bond = 0.4914 E_angle = 4.3078 -E_dihed = 0.5650 E_impro = 0.0000 E_vdwl = 759.1505 -E_coul = 14681.8705 E_long = -19423.7321 Press = 59.3762 -Volume = 10941.2689 -SHAKE stats (type/ave/delta) on step 500000 - 2 1.08999 2.01642e-06 - 4 0.944987 2.22045e-16 - 5 0.999987 8.76571e-06 - 6 109.47 0.000699194 ----------------- Step 500000 ----- CPU = 1372.3706 (sec) ---------------- -TotEng = -3340.4691 KinEng = 652.4025 Temp = 301.1938 -PotEng = -3992.8716 E_bond = 1.6997 E_angle = 2.7591 -E_dihed = 0.1088 E_impro = 0.0000 E_vdwl = 765.7357 -E_coul = 14661.1644 E_long = -19424.3392 Press = 75.9345 -Volume = 11091.9778 -SHAKE stats (type/ave/delta) on step 505000 - 2 1.09005 2.45793e-06 - 4 0.945048 1.33227e-15 - 5 1.00005 6.8189e-06 - 6 109.47 0.000713605 ----------------- Step 505000 ----- CPU = 1385.4329 (sec) ---------------- -TotEng = -3388.6941 KinEng = 629.3559 Temp = 290.5539 -PotEng = -4018.0500 E_bond = 1.0260 E_angle = 3.5461 -E_dihed = 0.3628 E_impro = 0.0000 E_vdwl = 770.9115 -E_coul = 14629.3716 E_long = -19423.2679 Press = -319.1951 -Volume = 10931.1334 -SHAKE stats (type/ave/delta) on step 510000 - 2 1.09 5.70886e-07 - 4 0.945002 0 - 5 1 5.02254e-06 - 6 109.47 0.000407013 ----------------- Step 510000 ----- CPU = 1398.2345 (sec) ---------------- -TotEng = -3368.3035 KinEng = 620.1776 Temp = 286.3166 -PotEng = -3988.4812 E_bond = 0.0801 E_angle = 4.2158 -E_dihed = 0.6497 E_impro = 0.0000 E_vdwl = 764.5768 -E_coul = 14663.7475 E_long = -19421.7510 Press = -222.0047 -Volume = 11325.7372 -SHAKE stats (type/ave/delta) on step 515000 - 2 1.09007 2.28803e-06 - 4 0.945065 0 - 5 1.00007 9.67832e-06 - 6 109.47 0.000769982 ----------------- Step 515000 ----- CPU = 1411.0246 (sec) ---------------- -TotEng = -3295.9152 KinEng = 630.3412 Temp = 291.0088 -PotEng = -3926.2563 E_bond = 0.7897 E_angle = 6.9774 -E_dihed = 0.0594 E_impro = 0.0000 E_vdwl = 798.9021 -E_coul = 14690.1661 E_long = -19423.1510 Press = 1140.0499 -Volume = 11032.0250 -SHAKE stats (type/ave/delta) on step 520000 - 2 1.08995 4.52444e-06 - 4 0.944958 0 - 5 0.999958 1.28471e-05 - 6 109.47 0.00162578 ----------------- Step 520000 ----- CPU = 1423.8099 (sec) ---------------- -TotEng = -3307.4829 KinEng = 675.0021 Temp = 311.6274 -PotEng = -3982.4851 E_bond = 0.2156 E_angle = 4.7212 -E_dihed = 0.6320 E_impro = 0.0000 E_vdwl = 735.6694 -E_coul = 14698.9043 E_long = -19422.6275 Press = -490.6400 -Volume = 11064.3877 -SHAKE stats (type/ave/delta) on step 525000 - 2 1.09008 1.66721e-06 - 4 0.945072 0 - 5 1.00008 8.13577e-06 - 6 109.47 0.000704005 ----------------- Step 525000 ----- CPU = 1436.8340 (sec) ---------------- -TotEng = -3348.7648 KinEng = 640.7247 Temp = 295.8026 -PotEng = -3989.4895 E_bond = 0.0240 E_angle = 5.1621 -E_dihed = 0.6007 E_impro = 0.0000 E_vdwl = 733.9575 -E_coul = 14695.3026 E_long = -19424.5365 Press = -275.3411 -Volume = 10789.7375 -SHAKE stats (type/ave/delta) on step 530000 - 2 1.09005 1.15467e-06 - 4 0.945047 0 - 5 1.00005 4.41638e-06 - 6 109.47 0.000447519 ----------------- Step 530000 ----- CPU = 1450.7478 (sec) ---------------- -TotEng = -3417.9949 KinEng = 626.2598 Temp = 289.1246 -PotEng = -4044.2547 E_bond = 0.5847 E_angle = 5.9239 -E_dihed = 0.2910 E_impro = 0.0000 E_vdwl = 783.5776 -E_coul = 14590.2396 E_long = -19424.8716 Press = -187.4118 -Volume = 10978.8132 -SHAKE stats (type/ave/delta) on step 535000 - 2 1.09 1.10839e-05 - 4 0.945001 0 - 5 1 1.62083e-05 - 6 109.47 0.00135923 ----------------- Step 535000 ----- CPU = 1464.4141 (sec) ---------------- -TotEng = -3323.4072 KinEng = 632.0767 Temp = 291.8100 -PotEng = -3955.4839 E_bond = 0.1247 E_angle = 4.3993 -E_dihed = 0.1812 E_impro = 0.0000 E_vdwl = 757.4009 -E_coul = 14705.2800 E_long = -19422.8700 Press = 185.2596 -Volume = 10951.1807 -SHAKE stats (type/ave/delta) on step 540000 - 2 1.08993 7.9008e-07 - 4 0.944935 0 - 5 0.999933 4.35667e-06 - 6 109.47 0.000429889 ----------------- Step 540000 ----- CPU = 1477.8803 (sec) ---------------- -TotEng = -3388.1583 KinEng = 620.2860 Temp = 286.3666 -PotEng = -4008.4442 E_bond = 0.5973 E_angle = 3.0295 -E_dihed = 0.8419 E_impro = 0.0000 E_vdwl = 765.3598 -E_coul = 14643.7382 E_long = -19422.0109 Press = -436.2535 -Volume = 11019.2186 -SHAKE stats (type/ave/delta) on step 545000 - 2 1.08989 6.4857e-07 - 4 0.944907 0 - 5 0.999902 5.91314e-06 - 6 109.47 0.000398451 ----------------- Step 545000 ----- CPU = 1491.6711 (sec) ---------------- -TotEng = -3330.2876 KinEng = 669.4560 Temp = 309.0669 -PotEng = -3999.7436 E_bond = 0.2302 E_angle = 3.8635 -E_dihed = 0.6794 E_impro = 0.0000 E_vdwl = 777.8258 -E_coul = 14643.8785 E_long = -19426.2209 Press = 575.3119 -Volume = 10802.3310 -SHAKE stats (type/ave/delta) on step 550000 - 2 1.09 3.6426e-07 - 4 0.944998 0 - 5 0.999999 3.97768e-06 - 6 109.47 0.000337285 ----------------- Step 550000 ----- CPU = 1505.1451 (sec) ---------------- -TotEng = -3304.3637 KinEng = 659.3909 Temp = 304.4201 -PotEng = -3963.7546 E_bond = 0.5001 E_angle = 2.2155 -E_dihed = 0.5738 E_impro = 0.0000 E_vdwl = 767.1270 -E_coul = 14690.1621 E_long = -19424.3330 Press = 87.4903 -Volume = 11183.1704 -SHAKE stats (type/ave/delta) on step 555000 - 2 1.09003 3.35932e-06 - 4 0.945027 0 - 5 1.00003 5.67307e-06 - 6 109.47 0.000816927 ----------------- Step 555000 ----- CPU = 1518.7414 (sec) ---------------- -TotEng = -3313.2622 KinEng = 671.3126 Temp = 309.9240 -PotEng = -3984.5749 E_bond = 0.3687 E_angle = 1.7888 -E_dihed = 0.4498 E_impro = 0.0000 E_vdwl = 721.5821 -E_coul = 14713.7352 E_long = -19422.4996 Press = -1099.0396 -Volume = 11264.0886 -SHAKE stats (type/ave/delta) on step 560000 - 2 1.08997 6.67311e-07 - 4 0.944976 0 - 5 0.999975 6.61853e-06 - 6 109.47 0.000438939 ----------------- Step 560000 ----- CPU = 1532.8799 (sec) ---------------- -TotEng = -3376.7342 KinEng = 654.2422 Temp = 302.0432 -PotEng = -4030.9763 E_bond = 0.3536 E_angle = 3.9702 -E_dihed = 0.6594 E_impro = 0.0000 E_vdwl = 783.9073 -E_coul = 14603.8255 E_long = -19423.6924 Press = 181.4691 -Volume = 10951.7186 -SHAKE stats (type/ave/delta) on step 565000 - 2 1.0899 4.20561e-06 - 4 0.944913 0 - 5 0.999908 1.05781e-05 - 6 109.47 0.00103179 ----------------- Step 565000 ----- CPU = 1546.9495 (sec) ---------------- -TotEng = -3364.6671 KinEng = 617.0235 Temp = 284.8604 -PotEng = -3981.6905 E_bond = 0.7576 E_angle = 4.7810 -E_dihed = 0.1239 E_impro = 0.0000 E_vdwl = 824.8011 -E_coul = 14611.4615 E_long = -19423.6156 Press = 1560.5380 -Volume = 10810.2758 -SHAKE stats (type/ave/delta) on step 570000 - 2 1.09012 1.30401e-07 - 4 0.945108 0 - 5 1.00012 3.98272e-06 - 6 109.47 0.000359308 ----------------- Step 570000 ----- CPU = 1561.1185 (sec) ---------------- -TotEng = -3314.7960 KinEng = 685.4339 Temp = 316.4434 -PotEng = -4000.2300 E_bond = 0.7276 E_angle = 2.0528 -E_dihed = 0.2400 E_impro = 0.0000 E_vdwl = 786.5443 -E_coul = 14633.9965 E_long = -19423.7911 Press = 826.4552 -Volume = 10795.0339 -SHAKE stats (type/ave/delta) on step 575000 - 2 1.09004 1.62785e-07 - 4 0.945033 0 - 5 1.00004 5.71335e-06 - 6 109.47 0.000467041 ----------------- Step 575000 ----- CPU = 1574.7758 (sec) ---------------- -TotEng = -3356.4934 KinEng = 654.6469 Temp = 302.2300 -PotEng = -4011.1403 E_bond = 0.3813 E_angle = 2.9527 -E_dihed = 0.6801 E_impro = 0.0000 E_vdwl = 818.4712 -E_coul = 14590.6744 E_long = -19424.3001 Press = 705.5486 -Volume = 10950.0591 -SHAKE stats (type/ave/delta) on step 580000 - 2 1.09013 8.55523e-07 - 4 0.945117 0 - 5 1.00012 1.13025e-05 - 6 109.47 0.000976632 ----------------- Step 580000 ----- CPU = 1588.5758 (sec) ---------------- -TotEng = -3351.7153 KinEng = 621.2585 Temp = 286.8156 -PotEng = -3972.9737 E_bond = 0.9060 E_angle = 3.2126 -E_dihed = 1.2705 E_impro = 0.0000 E_vdwl = 725.5782 -E_coul = 14718.0813 E_long = -19422.0224 Press = -666.9518 -Volume = 10736.9375 -SHAKE stats (type/ave/delta) on step 585000 - 2 1.08996 1.04127e-06 - 4 0.944963 0 - 5 0.999961 5.57881e-06 - 6 109.47 0.000517966 ----------------- Step 585000 ----- CPU = 1602.2154 (sec) ---------------- -TotEng = -3327.8090 KinEng = 644.8698 Temp = 297.7162 -PotEng = -3972.6788 E_bond = 0.6572 E_angle = 3.8029 -E_dihed = 0.8191 E_impro = 0.0000 E_vdwl = 726.3638 -E_coul = 14717.2249 E_long = -19421.5466 Press = -528.8752 -Volume = 11002.0944 -SHAKE stats (type/ave/delta) on step 590000 - 2 1.08992 4.90924e-07 - 4 0.944933 0 - 5 0.99993 4.80453e-06 - 6 109.47 0.000433773 ----------------- Step 590000 ----- CPU = 1615.9640 (sec) ---------------- -TotEng = -3313.4755 KinEng = 683.9284 Temp = 315.7484 -PotEng = -3997.4039 E_bond = 1.4957 E_angle = 3.2141 -E_dihed = 0.2538 E_impro = 0.0000 E_vdwl = 794.2535 -E_coul = 14625.0564 E_long = -19421.6774 Press = 347.3236 -Volume = 11096.3397 -SHAKE stats (type/ave/delta) on step 595000 - 2 1.08997 1.64551e-06 - 4 0.944972 0 - 5 0.999972 6.10697e-06 - 6 109.47 0.000596087 ----------------- Step 595000 ----- CPU = 1629.6067 (sec) ---------------- -TotEng = -3348.0281 KinEng = 647.8443 Temp = 299.0894 -PotEng = -3995.8723 E_bond = 0.6602 E_angle = 2.5663 -E_dihed = 0.9404 E_impro = 0.0000 E_vdwl = 724.3074 -E_coul = 14701.2884 E_long = -19425.6350 Press = -518.0915 -Volume = 11016.2280 -SHAKE stats (type/ave/delta) on step 600000 - 2 1.09004 7.95424e-07 - 4 0.945035 4.44089e-16 - 5 1.00004 5.87734e-06 - 6 109.47 0.000648057 ----------------- Step 600000 ----- CPU = 1643.1450 (sec) ---------------- -TotEng = -3320.4929 KinEng = 696.1800 Temp = 321.4045 -PotEng = -4016.6730 E_bond = 0.6228 E_angle = 2.0349 -E_dihed = 0.1117 E_impro = 0.0000 E_vdwl = 840.4909 -E_coul = 14564.4739 E_long = -19424.4071 Press = 1489.7923 -Volume = 10853.6518 -SHAKE stats (type/ave/delta) on step 605000 - 2 1.08991 1.28072e-06 - 4 0.94492 0 - 5 0.999918 1.01747e-05 - 6 109.47 0.000677173 ----------------- Step 605000 ----- CPU = 1656.8959 (sec) ---------------- -TotEng = -3336.5210 KinEng = 646.6653 Temp = 298.5451 -PotEng = -3983.1863 E_bond = 0.1991 E_angle = 3.9485 -E_dihed = 0.7414 E_impro = 0.0000 E_vdwl = 811.3030 -E_coul = 14620.7287 E_long = -19420.1071 Press = 1342.6563 -Volume = 10731.8365 -SHAKE stats (type/ave/delta) on step 610000 - 2 1.09006 3.07575e-07 - 4 0.945048 0 - 5 1.00005 3.83795e-06 - 6 109.47 0.000382783 ----------------- Step 610000 ----- CPU = 1671.0541 (sec) ---------------- -TotEng = -3307.3256 KinEng = 661.3296 Temp = 305.3152 -PotEng = -3968.6552 E_bond = 0.7041 E_angle = 4.9627 -E_dihed = 1.1869 E_impro = 0.0000 E_vdwl = 802.4330 -E_coul = 14649.3342 E_long = -19427.2761 Press = 423.0979 -Volume = 11393.4651 -SHAKE stats (type/ave/delta) on step 615000 - 2 1.09001 3.99172e-07 - 4 0.94501 0 - 5 1.00001 5.22899e-06 - 6 109.47 0.000453528 ----------------- Step 615000 ----- CPU = 1684.7785 (sec) ---------------- -TotEng = -3385.1819 KinEng = 645.6717 Temp = 298.0864 -PotEng = -4030.8535 E_bond = 1.8080 E_angle = 3.4876 -E_dihed = 0.9361 E_impro = 0.0000 E_vdwl = 757.8376 -E_coul = 14630.1131 E_long = -19425.0359 Press = -207.3300 -Volume = 10929.5375 -SHAKE stats (type/ave/delta) on step 620000 - 2 1.0899 2.03137e-06 - 4 0.944915 0 - 5 0.999911 7.10106e-06 - 6 109.47 0.000700327 ----------------- Step 620000 ----- CPU = 1698.6027 (sec) ---------------- -TotEng = -3285.0755 KinEng = 644.1444 Temp = 297.3813 -PotEng = -3929.2199 E_bond = 0.4653 E_angle = 3.5173 -E_dihed = 0.1250 E_impro = 0.0000 E_vdwl = 740.0560 -E_coul = 14749.7335 E_long = -19423.1170 Press = -144.3853 -Volume = 11191.7386 -SHAKE stats (type/ave/delta) on step 625000 - 2 1.08998 6.59096e-07 - 4 0.944986 0 - 5 0.999986 5.1446e-06 - 6 109.47 0.000418124 ----------------- Step 625000 ----- CPU = 1713.0910 (sec) ---------------- -TotEng = -3363.6372 KinEng = 617.2221 Temp = 284.9522 -PotEng = -3980.8594 E_bond = 1.7388 E_angle = 2.4027 -E_dihed = 1.5309 E_impro = 0.0000 E_vdwl = 813.1185 -E_coul = 14624.3019 E_long = -19423.9522 Press = 1123.8917 -Volume = 11013.7202 -SHAKE stats (type/ave/delta) on step 630000 - 2 1.08988 1.17155e-06 - 4 0.944898 0 - 5 0.999893 5.07674e-06 - 6 109.47 0.000562547 ----------------- Step 630000 ----- CPU = 1725.9669 (sec) ---------------- -TotEng = -3335.8715 KinEng = 651.7455 Temp = 300.8905 -PotEng = -3987.6169 E_bond = 0.1626 E_angle = 2.8718 -E_dihed = 0.4418 E_impro = 0.0000 E_vdwl = 822.8465 -E_coul = 14607.2226 E_long = -19421.1622 Press = 1083.1125 -Volume = 11016.2684 -SHAKE stats (type/ave/delta) on step 635000 - 2 1.09006 2.83876e-07 - 4 0.94505 0 - 5 1.00005 5.49147e-06 - 6 109.47 0.000577638 ----------------- Step 635000 ----- CPU = 1738.7109 (sec) ---------------- -TotEng = -3357.9029 KinEng = 665.0972 Temp = 307.0546 -PotEng = -4023.0001 E_bond = 0.4489 E_angle = 4.8856 -E_dihed = 0.1258 E_impro = 0.0000 E_vdwl = 743.5320 -E_coul = 14653.4144 E_long = -19425.4068 Press = -844.8865 -Volume = 10967.5693 -SHAKE stats (type/ave/delta) on step 640000 - 2 1.09018 6.71395e-06 - 4 0.94516 1.66533e-15 - 5 1.00017 1.22286e-05 - 6 109.47 0.00149854 ----------------- Step 640000 ----- CPU = 1751.5917 (sec) ---------------- -TotEng = -3339.6195 KinEng = 650.9363 Temp = 300.5169 -PotEng = -3990.5558 E_bond = 0.0621 E_angle = 4.1910 -E_dihed = 1.2463 E_impro = 0.0000 E_vdwl = 770.5929 -E_coul = 14657.1858 E_long = -19423.8339 Press = 121.2463 -Volume = 11018.1476 -SHAKE stats (type/ave/delta) on step 645000 - 2 1.09002 2.02933e-06 - 4 0.945019 0 - 5 1.00002 9.38706e-06 - 6 109.47 0.000810483 ----------------- Step 645000 ----- CPU = 1764.9592 (sec) ---------------- -TotEng = -3389.2578 KinEng = 658.2584 Temp = 303.8973 -PotEng = -4047.5162 E_bond = 0.7220 E_angle = 5.2791 -E_dihed = 0.7707 E_impro = 0.0000 E_vdwl = 784.8596 -E_coul = 14587.6650 E_long = -19426.8126 Press = 50.9293 -Volume = 10883.5846 -SHAKE stats (type/ave/delta) on step 650000 - 2 1.08999 3.65208e-07 - 4 0.944995 0 - 5 0.999995 4.07562e-06 - 6 109.47 0.000382154 ----------------- Step 650000 ----- CPU = 1777.5460 (sec) ---------------- -TotEng = -3352.4987 KinEng = 629.8070 Temp = 290.7622 -PotEng = -3982.3058 E_bond = 0.9128 E_angle = 3.7621 -E_dihed = 0.8962 E_impro = 0.0000 E_vdwl = 718.4048 -E_coul = 14717.9581 E_long = -19424.2398 Press = -813.3181 -Volume = 10970.4948 -SHAKE stats (type/ave/delta) on step 655000 - 2 1.08992 1.89643e-07 - 4 0.944935 0 - 5 0.999932 3.91713e-06 - 6 109.47 0.000382569 ----------------- Step 655000 ----- CPU = 1791.4879 (sec) ---------------- -TotEng = -3336.5919 KinEng = 653.6505 Temp = 301.7700 -PotEng = -3990.2425 E_bond = 0.4234 E_angle = 4.3041 -E_dihed = 0.1964 E_impro = 0.0000 E_vdwl = 768.9353 -E_coul = 14661.3530 E_long = -19425.4547 Press = 694.3120 -Volume = 10637.0382 -SHAKE stats (type/ave/delta) on step 660000 - 2 1.09003 2.18092e-06 - 4 0.945029 0 - 5 1.00003 7.39811e-06 - 6 109.47 0.000734907 ----------------- Step 660000 ----- CPU = 1805.8578 (sec) ---------------- -TotEng = -3350.4408 KinEng = 675.8692 Temp = 312.0277 -PotEng = -4026.3100 E_bond = 0.1879 E_angle = 3.8288 -E_dihed = 0.9133 E_impro = 0.0000 E_vdwl = 772.9844 -E_coul = 14621.6322 E_long = -19425.8567 Press = 130.4426 -Volume = 10863.0607 -SHAKE stats (type/ave/delta) on step 665000 - 2 1.0901 1.39258e-06 - 4 0.945085 0 - 5 1.00009 6.31856e-06 - 6 109.47 0.00053767 ----------------- Step 665000 ----- CPU = 1819.6562 (sec) ---------------- -TotEng = -3429.5406 KinEng = 621.0452 Temp = 286.7172 -PotEng = -4050.5858 E_bond = 0.2861 E_angle = 2.8098 -E_dihed = 0.8099 E_impro = 0.0000 E_vdwl = 805.7471 -E_coul = 14567.3903 E_long = -19427.6291 Press = 210.7136 -Volume = 10973.1862 -SHAKE stats (type/ave/delta) on step 670000 - 2 1.08993 1.8394e-06 - 4 0.94494 0 - 5 0.999937 9.66633e-06 - 6 109.47 0.00105419 ----------------- Step 670000 ----- CPU = 1833.6578 (sec) ---------------- -TotEng = -3355.7237 KinEng = 648.4119 Temp = 299.3515 -PotEng = -4004.1356 E_bond = 0.6994 E_angle = 5.3152 -E_dihed = 1.2726 E_impro = 0.0000 E_vdwl = 725.1982 -E_coul = 14686.9233 E_long = -19423.5443 Press = -1016.3764 -Volume = 11005.9220 -SHAKE stats (type/ave/delta) on step 675000 - 2 1.08994 6.42771e-07 - 4 0.944946 0 - 5 0.999943 4.01676e-06 - 6 109.47 0.000407288 ----------------- Step 675000 ----- CPU = 1847.9227 (sec) ---------------- -TotEng = -3363.0028 KinEng = 667.2355 Temp = 308.0418 -PotEng = -4030.2383 E_bond = 0.0481 E_angle = 2.3482 -E_dihed = 1.5613 E_impro = 0.0000 E_vdwl = 768.3725 -E_coul = 14619.7640 E_long = -19422.3325 Press = -40.8423 -Volume = 10860.6736 -SHAKE stats (type/ave/delta) on step 680000 - 2 1.08998 7.70667e-07 - 4 0.944985 0 - 5 0.999983 5.87349e-06 - 6 109.47 0.000470757 ----------------- Step 680000 ----- CPU = 1862.1019 (sec) ---------------- -TotEng = -3375.7952 KinEng = 655.0606 Temp = 302.4210 -PotEng = -4030.8559 E_bond = 0.2907 E_angle = 2.6715 -E_dihed = 0.3410 E_impro = 0.0000 E_vdwl = 799.4989 -E_coul = 14590.2673 E_long = -19423.9252 Press = 147.3439 -Volume = 11050.3098 -SHAKE stats (type/ave/delta) on step 685000 - 2 1.09005 1.37673e-06 - 4 0.945046 0 - 5 1.00005 5.94638e-06 - 6 109.47 0.000662941 ----------------- Step 685000 ----- CPU = 1876.3731 (sec) ---------------- -TotEng = -3323.7139 KinEng = 674.1979 Temp = 311.2561 -PotEng = -3997.9118 E_bond = 0.7437 E_angle = 2.7180 -E_dihed = 1.1630 E_impro = 0.0000 E_vdwl = 751.2557 -E_coul = 14668.5679 E_long = -19422.3600 Press = -130.6134 -Volume = 10847.1795 -SHAKE stats (type/ave/delta) on step 690000 - 2 1.09004 5.11028e-07 + 5 1.00007 8.89863e-06 + 6 109.47 0.000816047 +---------------- Step 15000 ----- CPU = 47.4599 (sec) ---------------- +TotEng = -3375.0022 KinEng = 634.7394 Temp = 293.0393 +PotEng = -4009.7416 E_bond = 0.1649 E_angle = 3.9474 +E_dihed = 0.5600 E_impro = 0.0000 E_vdwl = 770.5225 +E_coul = 14727.6263 E_long = -19512.5628 Press = -190.2936 +Volume = 11012.7669 +SHAKE stats (type/ave/delta) on step 20000 + 2 1.09004 3.16251e-06 4 0.945038 0 - 5 1.00004 4.02592e-06 - 6 109.47 0.000417172 ----------------- Step 690000 ----- CPU = 1890.6638 (sec) ---------------- -TotEng = -3291.1074 KinEng = 667.9329 Temp = 308.3637 -PotEng = -3959.0404 E_bond = 0.1231 E_angle = 5.1795 -E_dihed = 1.2343 E_impro = 0.0000 E_vdwl = 720.4093 -E_coul = 14734.8042 E_long = -19420.7908 Press = -514.0493 -Volume = 10942.0648 -SHAKE stats (type/ave/delta) on step 695000 - 2 1.09007 2.68149e-07 - 4 0.945062 0 - 5 1.00007 4.38829e-06 - 6 109.47 0.000409028 ----------------- Step 695000 ----- CPU = 1905.1462 (sec) ---------------- -TotEng = -3345.8850 KinEng = 660.9513 Temp = 305.1405 -PotEng = -4006.8363 E_bond = 0.3782 E_angle = 5.3082 -E_dihed = 0.2501 E_impro = 0.0000 E_vdwl = 723.7019 -E_coul = 14685.6086 E_long = -19422.0833 Press = -1356.0303 -Volume = 11138.5132 -SHAKE stats (type/ave/delta) on step 700000 - 2 1.09011 8.66123e-07 - 4 0.945097 0 - 5 1.0001 4.55574e-06 - 6 109.47 0.000434315 ----------------- Step 700000 ----- CPU = 1918.8611 (sec) ---------------- -TotEng = -3350.2916 KinEng = 654.1423 Temp = 301.9971 -PotEng = -4004.4339 E_bond = 0.5699 E_angle = 2.8444 -E_dihed = 0.3550 E_impro = 0.0000 E_vdwl = 794.1368 -E_coul = 14621.8768 E_long = -19424.2167 Press = 707.6767 -Volume = 10898.2364 -SHAKE stats (type/ave/delta) on step 705000 - 2 1.09002 6.88882e-08 - 4 0.945015 0 - 5 1.00002 3.99723e-06 - 6 109.47 0.000374356 ----------------- Step 705000 ----- CPU = 1932.8303 (sec) ---------------- -TotEng = -3344.7263 KinEng = 651.0200 Temp = 300.5556 -PotEng = -3995.7463 E_bond = 0.1504 E_angle = 3.6050 -E_dihed = 0.7886 E_impro = 0.0000 E_vdwl = 723.8172 -E_coul = 14700.8774 E_long = -19424.9850 Press = -760.7320 -Volume = 10930.3000 -SHAKE stats (type/ave/delta) on step 710000 - 2 1.09012 5.05342e-06 - 4 0.945108 0 - 5 1.00011 1.39085e-05 - 6 109.47 0.00159834 ----------------- Step 710000 ----- CPU = 1946.4765 (sec) ---------------- -TotEng = -3320.9632 KinEng = 665.1079 Temp = 307.0595 -PotEng = -3986.0711 E_bond = 0.7771 E_angle = 2.3388 -E_dihed = 0.0806 E_impro = 0.0000 E_vdwl = 764.3404 -E_coul = 14671.1645 E_long = -19424.7723 Press = 204.5076 -Volume = 11047.6842 -SHAKE stats (type/ave/delta) on step 715000 - 2 1.08998 3.1421e-07 - 4 0.944979 0 - 5 0.999979 4.3312e-06 - 6 109.47 0.000429805 ----------------- Step 715000 ----- CPU = 1960.3156 (sec) ---------------- -TotEng = -3321.4405 KinEng = 663.3032 Temp = 306.2263 -PotEng = -3984.7437 E_bond = 0.4476 E_angle = 3.6126 -E_dihed = 1.6069 E_impro = 0.0000 E_vdwl = 741.9473 -E_coul = 14691.1397 E_long = -19423.4979 Press = -283.3624 -Volume = 10972.6970 -SHAKE stats (type/ave/delta) on step 720000 - 2 1.09 2.81902e-06 - 4 0.945002 0 - 5 1 6.02225e-06 - 6 109.47 0.000655899 ----------------- Step 720000 ----- CPU = 1973.9238 (sec) ---------------- -TotEng = -3432.4075 KinEng = 634.5439 Temp = 292.9491 -PotEng = -4066.9514 E_bond = 1.7777 E_angle = 3.7165 -E_dihed = 2.8193 E_impro = 0.0000 E_vdwl = 782.9644 -E_coul = 14566.0910 E_long = -19424.3204 Press = 43.4413 -Volume = 10846.1178 -SHAKE stats (type/ave/delta) on step 725000 - 2 1.09012 3.63589e-06 - 4 0.945098 0 - 5 1.00011 7.66521e-06 - 6 109.47 0.000775 ----------------- Step 725000 ----- CPU = 1987.8270 (sec) ---------------- -TotEng = -3327.1679 KinEng = 670.1632 Temp = 309.3934 -PotEng = -3997.3311 E_bond = 0.0457 E_angle = 6.7274 -E_dihed = 1.4099 E_impro = 0.0000 E_vdwl = 792.3754 -E_coul = 14627.8313 E_long = -19425.7208 Press = 420.7856 -Volume = 10893.5145 -SHAKE stats (type/ave/delta) on step 730000 - 2 1.09019 4.99538e-06 - 4 0.945166 0 - 5 1.00017 9.96995e-06 - 6 109.47 0.00135231 ----------------- Step 730000 ----- CPU = 2001.7341 (sec) ---------------- -TotEng = -3375.8406 KinEng = 660.4745 Temp = 304.9204 -PotEng = -4036.3151 E_bond = 0.3245 E_angle = 6.5444 -E_dihed = 2.1510 E_impro = 0.0000 E_vdwl = 798.6728 -E_coul = 14580.1860 E_long = -19424.1939 Press = 383.7748 -Volume = 10943.0783 -SHAKE stats (type/ave/delta) on step 735000 - 2 1.09003 1.25626e-06 - 4 0.945026 0 - 5 1.00003 4.22458e-06 - 6 109.47 0.000450248 ----------------- Step 735000 ----- CPU = 2014.7001 (sec) ---------------- -TotEng = -3374.0310 KinEng = 628.7838 Temp = 290.2898 -PotEng = -4002.8148 E_bond = 1.1346 E_angle = 6.0811 -E_dihed = 1.8522 E_impro = 0.0000 E_vdwl = 773.9069 -E_coul = 14639.3004 E_long = -19425.0899 Press = -117.9651 -Volume = 11201.9165 -SHAKE stats (type/ave/delta) on step 740000 - 2 1.09009 6.38709e-07 - 4 0.945075 0 - 5 1.00008 4.0987e-06 - 6 109.47 0.000396615 ----------------- Step 740000 ----- CPU = 2028.9537 (sec) ---------------- -TotEng = -3335.7160 KinEng = 663.1420 Temp = 306.1519 -PotEng = -3998.8580 E_bond = 1.0202 E_angle = 4.8182 -E_dihed = 1.2977 E_impro = 0.0000 E_vdwl = 719.4277 -E_coul = 14699.3665 E_long = -19424.7884 Press = -878.5013 -Volume = 10794.7373 -SHAKE stats (type/ave/delta) on step 745000 - 2 1.09002 2.37676e-06 - 4 0.945016 0 - 5 1.00002 4.97778e-06 - 6 109.47 0.000516155 ----------------- Step 745000 ----- CPU = 2042.9766 (sec) ---------------- -TotEng = -3319.2424 KinEng = 656.0861 Temp = 302.8944 -PotEng = -3975.3285 E_bond = 1.1479 E_angle = 2.8843 -E_dihed = 0.4334 E_impro = 0.0000 E_vdwl = 792.3319 -E_coul = 14652.4338 E_long = -19424.5597 Press = 1091.1769 -Volume = 10862.4465 -SHAKE stats (type/ave/delta) on step 750000 - 2 1.08995 3.17651e-06 - 4 0.944955 0 - 5 0.999953 9.17341e-06 - 6 109.47 0.000762175 ----------------- Step 750000 ----- CPU = 2056.6277 (sec) ---------------- -TotEng = -3392.5471 KinEng = 627.3697 Temp = 289.6370 -PotEng = -4019.9168 E_bond = 0.3002 E_angle = 3.4645 -E_dihed = 1.1905 E_impro = 0.0000 E_vdwl = 749.6915 -E_coul = 14649.8348 E_long = -19424.3982 Press = -685.7394 -Volume = 11054.1607 -SHAKE stats (type/ave/delta) on step 755000 - 2 1.09 2.85155e-07 - 4 0.944999 0 - 5 0.999999 3.77215e-06 - 6 109.47 0.000445125 ----------------- Step 755000 ----- CPU = 2069.2206 (sec) ---------------- -TotEng = -3388.9082 KinEng = 628.2794 Temp = 290.0570 -PotEng = -4017.1876 E_bond = 0.3422 E_angle = 1.7571 -E_dihed = 0.0863 E_impro = 0.0000 E_vdwl = 747.2986 -E_coul = 14655.8997 E_long = -19422.5714 Press = -715.8265 -Volume = 11020.5335 -SHAKE stats (type/ave/delta) on step 760000 - 2 1.09002 1.96276e-06 - 4 0.945018 0 - 5 1.00002 7.39368e-06 - 6 109.47 0.0006306 ----------------- Step 760000 ----- CPU = 2082.2004 (sec) ---------------- -TotEng = -3340.6489 KinEng = 651.9428 Temp = 300.9816 -PotEng = -3992.5917 E_bond = 0.1111 E_angle = 2.6419 -E_dihed = 2.0098 E_impro = 0.0000 E_vdwl = 788.0260 -E_coul = 14636.9069 E_long = -19422.2873 Press = 772.8385 -Volume = 10801.2640 -SHAKE stats (type/ave/delta) on step 765000 - 2 1.08997 1.14401e-06 - 4 0.944976 0 - 5 0.999975 6.75574e-06 - 6 109.47 0.000639344 ----------------- Step 765000 ----- CPU = 2094.5909 (sec) ---------------- -TotEng = -3298.6157 KinEng = 686.0172 Temp = 316.7127 -PotEng = -3984.6329 E_bond = 0.0287 E_angle = 4.4521 -E_dihed = 1.1832 E_impro = 0.0000 E_vdwl = 757.8357 -E_coul = 14675.1997 E_long = -19423.3323 Press = 19.4307 -Volume = 11020.8490 -SHAKE stats (type/ave/delta) on step 770000 - 2 1.09 2.80744e-06 - 4 0.945001 0 - 5 1 1.02502e-05 - 6 109.47 0.000919606 ----------------- Step 770000 ----- CPU = 2107.6452 (sec) ---------------- -TotEng = -3406.4168 KinEng = 647.3046 Temp = 298.8403 -PotEng = -4053.7215 E_bond = 0.5748 E_angle = 2.1822 -E_dihed = 0.9496 E_impro = 0.0000 E_vdwl = 724.0991 -E_coul = 14642.0028 E_long = -19423.5300 Press = -1453.1366 -Volume = 11041.9161 -SHAKE stats (type/ave/delta) on step 775000 - 2 1.08992 2.14714e-06 - 4 0.94493 0 - 5 0.999927 2.00488e-05 - 6 109.47 0.00142723 ----------------- Step 775000 ----- CPU = 2120.6877 (sec) ---------------- -TotEng = -3298.3679 KinEng = 658.8786 Temp = 304.1836 -PotEng = -3957.2465 E_bond = 0.2653 E_angle = 4.9424 -E_dihed = 0.0731 E_impro = 0.0000 E_vdwl = 734.4762 -E_coul = 14725.0112 E_long = -19422.0147 Press = -676.1528 -Volume = 11198.7120 -SHAKE stats (type/ave/delta) on step 780000 - 2 1.08989 1.26978e-06 - 4 0.9449 1.33227e-15 - 5 0.999896 9.09382e-06 - 6 109.47 0.000582935 ----------------- Step 780000 ----- CPU = 2135.2193 (sec) ---------------- -TotEng = -3364.1065 KinEng = 668.6645 Temp = 308.7015 -PotEng = -4032.7710 E_bond = 0.8010 E_angle = 4.1138 -E_dihed = 0.7755 E_impro = 0.0000 E_vdwl = 823.2231 -E_coul = 14563.8110 E_long = -19425.4955 Press = 1362.5893 -Volume = 10719.7777 -SHAKE stats (type/ave/delta) on step 785000 - 2 1.09 3.84556e-06 - 4 0.945 0 - 5 0.999999 8.33296e-06 - 6 109.47 0.000700733 ----------------- Step 785000 ----- CPU = 2149.1625 (sec) ---------------- -TotEng = -3341.3459 KinEng = 646.4930 Temp = 298.4656 -PotEng = -3987.8389 E_bond = 0.0634 E_angle = 4.5427 -E_dihed = 1.4356 E_impro = 0.0000 E_vdwl = 727.2654 -E_coul = 14704.4204 E_long = -19425.5664 Press = -942.2499 -Volume = 11193.2659 -SHAKE stats (type/ave/delta) on step 790000 - 2 1.09 4.44281e-07 - 4 0.944999 0 - 5 1 3.8749e-06 - 6 109.47 0.000377783 ----------------- Step 790000 ----- CPU = 2162.9793 (sec) ---------------- -TotEng = -3309.8319 KinEng = 683.0239 Temp = 315.3308 -PotEng = -3992.8559 E_bond = 0.3193 E_angle = 3.8094 -E_dihed = 0.9928 E_impro = 0.0000 E_vdwl = 756.5833 -E_coul = 14666.1104 E_long = -19420.6710 Press = -174.7273 -Volume = 11002.5191 -SHAKE stats (type/ave/delta) on step 795000 - 2 1.08994 8.9922e-07 - 4 0.944952 0 - 5 0.999949 5.86543e-06 - 6 109.47 0.000524502 ----------------- Step 795000 ----- CPU = 2176.9793 (sec) ---------------- -TotEng = -3350.6896 KinEng = 637.9914 Temp = 294.5407 -PotEng = -3988.6810 E_bond = 0.6152 E_angle = 6.5717 -E_dihed = 0.1626 E_impro = 0.0000 E_vdwl = 784.0450 -E_coul = 14643.1284 E_long = -19423.2039 Press = 902.8390 -Volume = 10665.8405 -SHAKE stats (type/ave/delta) on step 800000 - 2 1.08993 5.04345e-07 - 4 0.94494 0 - 5 0.999939 3.99608e-06 - 6 109.47 0.00037781 ----------------- Step 800000 ----- CPU = 2190.6592 (sec) ---------------- -TotEng = -3382.4810 KinEng = 645.6100 Temp = 298.0579 -PotEng = -4028.0910 E_bond = 0.8327 E_angle = 8.2741 -E_dihed = 0.2368 E_impro = 0.0000 E_vdwl = 742.3731 -E_coul = 14643.3738 E_long = -19423.1816 Press = -649.2366 -Volume = 11036.8965 -SHAKE stats (type/ave/delta) on step 805000 - 2 1.0901 2.80578e-06 - 4 0.945086 0 - 5 1.00009 9.08581e-06 - 6 109.47 0.000992564 ----------------- Step 805000 ----- CPU = 2204.4312 (sec) ---------------- -TotEng = -3375.7648 KinEng = 619.5815 Temp = 286.0414 -PotEng = -3995.3463 E_bond = 0.7724 E_angle = 5.9572 -E_dihed = 1.0012 E_impro = 0.0000 E_vdwl = 721.1468 -E_coul = 14698.6775 E_long = -19422.9014 Press = -1049.9119 -Volume = 10999.6988 -SHAKE stats (type/ave/delta) on step 810000 - 2 1.09012 4.46598e-06 - 4 0.945103 1.11022e-15 - 5 1.00011 1.14082e-05 - 6 109.47 0.000914691 ----------------- Step 810000 ----- CPU = 2218.1922 (sec) ---------------- -TotEng = -3355.0410 KinEng = 635.7164 Temp = 293.4904 -PotEng = -3990.7575 E_bond = 0.2686 E_angle = 9.8174 -E_dihed = 0.3478 E_impro = 0.0000 E_vdwl = 817.8245 -E_coul = 14605.8708 E_long = -19424.8866 Press = 1166.4632 -Volume = 10867.9167 -SHAKE stats (type/ave/delta) on step 815000 - 2 1.08994 4.77128e-06 - 4 0.944948 0 - 5 0.999946 1.02329e-05 - 6 109.47 0.00081538 ----------------- Step 815000 ----- CPU = 2232.1839 (sec) ---------------- -TotEng = -3341.4605 KinEng = 633.6985 Temp = 292.5588 -PotEng = -3975.1590 E_bond = 0.0831 E_angle = 9.6677 -E_dihed = 0.6303 E_impro = 0.0000 E_vdwl = 724.2938 -E_coul = 14715.4830 E_long = -19425.3168 Press = -799.7834 -Volume = 11039.1645 -SHAKE stats (type/ave/delta) on step 820000 - 2 1.09002 3.54099e-06 - 4 0.945016 0 - 5 1.00002 1.02659e-05 - 6 109.47 0.000836864 ----------------- Step 820000 ----- CPU = 2246.3868 (sec) ---------------- -TotEng = -3337.8871 KinEng = 669.9376 Temp = 309.2893 -PotEng = -4007.8247 E_bond = 0.2953 E_angle = 3.9596 -E_dihed = 0.2389 E_impro = 0.0000 E_vdwl = 739.1384 -E_coul = 14670.9068 E_long = -19422.3638 Press = -705.1075 -Volume = 11018.8110 -SHAKE stats (type/ave/delta) on step 825000 - 2 1.08985 2.84582e-06 - 4 0.94487 0 - 5 0.999864 9.6068e-06 - 6 109.47 0.00111926 ----------------- Step 825000 ----- CPU = 2260.3068 (sec) ---------------- -TotEng = -3355.6976 KinEng = 642.3212 Temp = 296.5396 -PotEng = -3998.0189 E_bond = 0.4086 E_angle = 4.0272 -E_dihed = 1.0587 E_impro = 0.0000 E_vdwl = 730.7023 -E_coul = 14686.9767 E_long = -19421.1924 Press = -855.4100 -Volume = 11141.0813 -SHAKE stats (type/ave/delta) on step 830000 - 2 1.0899 2.46739e-06 - 4 0.944911 0 - 5 0.999907 8.684e-06 - 6 109.47 0.000616065 ----------------- Step 830000 ----- CPU = 2274.9200 (sec) ---------------- -TotEng = -3369.1823 KinEng = 638.3534 Temp = 294.7078 -PotEng = -4007.5357 E_bond = 0.7516 E_angle = 3.8828 -E_dihed = 0.4245 E_impro = 0.0000 E_vdwl = 784.3797 -E_coul = 14627.3771 E_long = -19424.3514 Press = 319.7861 -Volume = 10866.1197 -SHAKE stats (type/ave/delta) on step 835000 - 2 1.08991 1.50289e-06 - 4 0.944924 0 - 5 0.99992 5.88623e-06 - 6 109.47 0.000560553 ----------------- Step 835000 ----- CPU = 2289.6436 (sec) ---------------- -TotEng = -3391.0699 KinEng = 633.5530 Temp = 292.4916 -PotEng = -4024.6229 E_bond = 0.7586 E_angle = 4.9587 -E_dihed = 0.2195 E_impro = 0.0000 E_vdwl = 712.7073 -E_coul = 14682.1581 E_long = -19425.4251 Press = -1417.9709 -Volume = 11038.0707 -SHAKE stats (type/ave/delta) on step 840000 - 2 1.08998 6.22017e-07 - 4 0.944981 0 - 5 0.999981 6.15478e-06 - 6 109.47 0.000562492 ----------------- Step 840000 ----- CPU = 2304.0915 (sec) ---------------- -TotEng = -3415.3673 KinEng = 630.5131 Temp = 291.0882 -PotEng = -4045.8805 E_bond = 0.0254 E_angle = 3.9779 -E_dihed = 0.2352 E_impro = 0.0000 E_vdwl = 791.9198 -E_coul = 14580.2785 E_long = -19422.3173 Press = -73.3745 -Volume = 11005.0971 -SHAKE stats (type/ave/delta) on step 845000 - 2 1.09001 1.5494e-06 - 4 0.945014 0 - 5 1.00001 7.31935e-06 - 6 109.47 0.000963766 ----------------- Step 845000 ----- CPU = 2317.9694 (sec) ---------------- -TotEng = -3360.9485 KinEng = 642.4304 Temp = 296.5900 -PotEng = -4003.3789 E_bond = 0.1892 E_angle = 4.7156 -E_dihed = 1.8212 E_impro = 0.0000 E_vdwl = 756.6674 -E_coul = 14654.3525 E_long = -19421.1247 Press = -403.3941 -Volume = 11080.3361 -SHAKE stats (type/ave/delta) on step 850000 - 2 1.08999 2.57021e-06 - 4 0.944987 1.77636e-15 - 5 0.999988 9.10449e-06 - 6 109.47 0.00076819 ----------------- Step 850000 ----- CPU = 2332.3060 (sec) ---------------- -TotEng = -3345.2899 KinEng = 618.1795 Temp = 285.3942 -PotEng = -3963.4695 E_bond = 0.8940 E_angle = 3.6261 -E_dihed = 1.1794 E_impro = 0.0000 E_vdwl = 797.5672 -E_coul = 14656.6494 E_long = -19423.3856 Press = 639.9342 -Volume = 10989.7126 -SHAKE stats (type/ave/delta) on step 855000 - 2 1.09 5.56166e-08 - 4 0.944999 0 - 5 1 3.44337e-06 - 6 109.47 0.000363285 ----------------- Step 855000 ----- CPU = 2346.4889 (sec) ---------------- -TotEng = -3310.7670 KinEng = 664.4078 Temp = 306.7363 -PotEng = -3975.1748 E_bond = 0.5073 E_angle = 3.1847 -E_dihed = 0.6729 E_impro = 0.0000 E_vdwl = 742.7228 -E_coul = 14701.4551 E_long = -19423.7175 Press = -733.6612 -Volume = 11307.1787 -SHAKE stats (type/ave/delta) on step 860000 - 2 1.08997 7.09211e-07 - 4 0.944976 0 - 5 0.999976 3.91282e-06 - 6 109.47 0.000410202 ----------------- Step 860000 ----- CPU = 2360.4400 (sec) ---------------- -TotEng = -3359.8915 KinEng = 639.9090 Temp = 295.4260 -PotEng = -3999.8006 E_bond = 0.1615 E_angle = 3.8209 -E_dihed = 0.4190 E_impro = 0.0000 E_vdwl = 747.6754 -E_coul = 14671.9234 E_long = -19423.8007 Press = -415.1960 -Volume = 11118.1266 -SHAKE stats (type/ave/delta) on step 865000 - 2 1.08996 2.60693e-07 - 4 0.944969 1.77636e-15 - 5 0.999968 4.4006e-06 - 6 109.47 0.000402404 ----------------- Step 865000 ----- CPU = 2374.7748 (sec) ---------------- -TotEng = -3404.4515 KinEng = 633.1862 Temp = 292.3223 -PotEng = -4037.6377 E_bond = 0.4655 E_angle = 1.9692 -E_dihed = 0.9811 E_impro = 0.0000 E_vdwl = 811.7577 -E_coul = 14572.1822 E_long = -19424.9934 Press = 391.7656 -Volume = 11030.0791 -SHAKE stats (type/ave/delta) on step 870000 - 2 1.09001 4.45857e-06 - 4 0.945009 1.66533e-15 - 5 1.00001 1.30554e-05 - 6 109.47 0.00175391 ----------------- Step 870000 ----- CPU = 2388.9632 (sec) ---------------- -TotEng = -3333.4947 KinEng = 670.5604 Temp = 309.5768 -PotEng = -4004.0551 E_bond = 0.4133 E_angle = 3.7114 -E_dihed = 0.1385 E_impro = 0.0000 E_vdwl = 850.6732 -E_coul = 14563.3609 E_long = -19422.3525 Press = 1613.8263 -Volume = 10897.9429 -SHAKE stats (type/ave/delta) on step 875000 - 2 1.08999 2.44955e-06 - 4 0.944992 0 - 5 0.999994 9.14856e-06 - 6 109.47 0.000806027 ----------------- Step 875000 ----- CPU = 2403.0499 (sec) ---------------- -TotEng = -3383.6708 KinEng = 637.4149 Temp = 294.2745 -PotEng = -4021.0857 E_bond = 0.0806 E_angle = 2.7311 -E_dihed = 0.7466 E_impro = 0.0000 E_vdwl = 776.7414 -E_coul = 14621.5389 E_long = -19422.9244 Press = -161.0896 -Volume = 10994.9004 -SHAKE stats (type/ave/delta) on step 880000 - 2 1.09005 5.83018e-06 - 4 0.945044 0 - 5 1.00005 1.35144e-05 - 6 109.47 0.00066849 ----------------- Step 880000 ----- CPU = 2416.0283 (sec) ---------------- -TotEng = -3332.9484 KinEng = 681.3535 Temp = 314.5596 -PotEng = -4014.3018 E_bond = 1.3026 E_angle = 2.8721 -E_dihed = 1.4509 E_impro = 0.0000 E_vdwl = 756.0932 -E_coul = 14646.9317 E_long = -19422.9524 Press = 103.9431 -Volume = 10915.8194 -SHAKE stats (type/ave/delta) on step 885000 - 2 1.08991 4.71976e-06 - 4 0.94492 0 - 5 0.999918 1.45794e-05 - 6 109.47 0.0012651 ----------------- Step 885000 ----- CPU = 2429.0918 (sec) ---------------- -TotEng = -3386.5125 KinEng = 648.6727 Temp = 299.4719 -PotEng = -4035.1852 E_bond = 0.1327 E_angle = 2.4471 -E_dihed = 1.1309 E_impro = 0.0000 E_vdwl = 786.1481 -E_coul = 14597.3485 E_long = -19422.3924 Press = 27.3135 -Volume = 11104.6289 -SHAKE stats (type/ave/delta) on step 890000 - 2 1.09 1.62346e-06 - 4 0.945003 0 - 5 1 6.57441e-06 - 6 109.47 0.000715892 ----------------- Step 890000 ----- CPU = 2441.9351 (sec) ---------------- -TotEng = -3285.1843 KinEng = 676.2164 Temp = 312.1880 -PotEng = -3961.4007 E_bond = 0.1510 E_angle = 5.3135 -E_dihed = 0.0797 E_impro = 0.0000 E_vdwl = 789.7227 -E_coul = 14666.8550 E_long = -19423.5226 Press = 664.7811 -Volume = 11133.3970 -SHAKE stats (type/ave/delta) on step 895000 - 2 1.09001 2.14644e-06 - 4 0.94501 0 - 5 1.00001 9.8807e-06 - 6 109.47 0.00135924 ----------------- Step 895000 ----- CPU = 2455.1368 (sec) ---------------- -TotEng = -3336.5852 KinEng = 654.9918 Temp = 302.3892 -PotEng = -3991.5770 E_bond = 0.8668 E_angle = 2.3759 -E_dihed = 0.3251 E_impro = 0.0000 E_vdwl = 814.6783 -E_coul = 14613.9936 E_long = -19423.8168 Press = 1123.5861 -Volume = 10888.9037 -SHAKE stats (type/ave/delta) on step 900000 - 2 1.08996 9.02664e-08 - 4 0.944963 0 - 5 0.999961 3.86304e-06 - 6 109.47 0.000336251 ----------------- Step 900000 ----- CPU = 2468.1560 (sec) ---------------- -TotEng = -3274.7284 KinEng = 691.2078 Temp = 319.1090 -PotEng = -3965.9362 E_bond = 0.2579 E_angle = 3.3892 -E_dihed = 0.3938 E_impro = 0.0000 E_vdwl = 764.5957 -E_coul = 14687.7992 E_long = -19422.3721 Press = 451.9275 -Volume = 10909.7661 -SHAKE stats (type/ave/delta) on step 905000 - 2 1.09011 8.04147e-07 - 4 0.945099 0 - 5 1.0001 7.35979e-06 - 6 109.47 0.00071599 ----------------- Step 905000 ----- CPU = 2482.2666 (sec) ---------------- -TotEng = -3364.3947 KinEng = 687.2203 Temp = 317.2681 -PotEng = -4051.6150 E_bond = 0.6783 E_angle = 3.2416 -E_dihed = 0.3367 E_impro = 0.0000 E_vdwl = 784.0398 -E_coul = 14583.9377 E_long = -19423.8491 Press = 224.9926 -Volume = 10752.6218 -SHAKE stats (type/ave/delta) on step 910000 - 2 1.08995 1.14501e-06 - 4 0.944954 0 - 5 0.999952 9.38264e-06 - 6 109.47 0.000580851 ----------------- Step 910000 ----- CPU = 2496.3298 (sec) ---------------- -TotEng = -3314.1181 KinEng = 673.4153 Temp = 310.8948 -PotEng = -3987.5333 E_bond = 0.4037 E_angle = 2.4799 -E_dihed = 0.6629 E_impro = 0.0000 E_vdwl = 772.7545 -E_coul = 14656.1086 E_long = -19419.9429 Press = 673.8181 -Volume = 10772.7831 -SHAKE stats (type/ave/delta) on step 915000 - 2 1.09005 1.16051e-06 - 4 0.945042 0 - 5 1.00004 6.94809e-06 - 6 109.47 0.000596256 ----------------- Step 915000 ----- CPU = 2510.1719 (sec) ---------------- -TotEng = -3339.5370 KinEng = 627.4940 Temp = 289.6944 -PotEng = -3967.0309 E_bond = 0.1400 E_angle = 3.8849 -E_dihed = 0.2209 E_impro = 0.0000 E_vdwl = 776.5958 -E_coul = 14674.8834 E_long = -19422.7560 Press = 790.9309 -Volume = 10784.3646 -SHAKE stats (type/ave/delta) on step 920000 - 2 1.08996 8.48588e-07 - 4 0.944963 0 - 5 0.999961 9.06743e-06 - 6 109.47 0.000760453 ----------------- Step 920000 ----- CPU = 2524.1569 (sec) ---------------- -TotEng = -3408.0289 KinEng = 643.2837 Temp = 296.9840 -PotEng = -4051.3127 E_bond = 0.2728 E_angle = 3.3989 -E_dihed = 0.2270 E_impro = 0.0000 E_vdwl = 787.1133 -E_coul = 14584.8413 E_long = -19427.1659 Press = -128.8982 -Volume = 10975.6278 -SHAKE stats (type/ave/delta) on step 925000 - 2 1.08995 1.34809e-07 - 4 0.944959 0 - 5 0.999958 3.83949e-06 - 6 109.47 0.000337688 ----------------- Step 925000 ----- CPU = 2537.9362 (sec) ---------------- -TotEng = -3340.7252 KinEng = 645.5254 Temp = 298.0189 -PotEng = -3986.2506 E_bond = 0.4927 E_angle = 3.9832 -E_dihed = 0.4094 E_impro = 0.0000 E_vdwl = 755.8561 -E_coul = 14676.1647 E_long = -19423.1566 Press = -41.0057 -Volume = 10850.3803 -SHAKE stats (type/ave/delta) on step 930000 - 2 1.09001 6.20761e-07 - 4 0.94501 0 - 5 1.00001 6.73273e-06 - 6 109.47 0.00058524 ----------------- Step 930000 ----- CPU = 2551.7838 (sec) ---------------- -TotEng = -3365.6649 KinEng = 652.1514 Temp = 301.0779 -PotEng = -4017.8163 E_bond = 0.0736 E_angle = 2.8198 -E_dihed = 0.4380 E_impro = 0.0000 E_vdwl = 809.5318 -E_coul = 14594.1846 E_long = -19424.8642 Press = 567.5352 -Volume = 10996.9135 -SHAKE stats (type/ave/delta) on step 935000 - 2 1.09015 2.65012e-06 - 4 0.945126 0 - 5 1.00013 7.16085e-06 - 6 109.47 0.000599203 ----------------- Step 935000 ----- CPU = 2565.4966 (sec) ---------------- -TotEng = -3319.9670 KinEng = 662.0435 Temp = 305.6448 -PotEng = -3982.0104 E_bond = 0.0617 E_angle = 4.7951 -E_dihed = 0.5865 E_impro = 0.0000 E_vdwl = 725.4682 -E_coul = 14714.1376 E_long = -19427.0595 Press = -857.4135 -Volume = 11164.5725 -SHAKE stats (type/ave/delta) on step 940000 - 2 1.09004 9.53908e-08 - 4 0.945035 0 - 5 1.00004 3.97125e-06 - 6 109.47 0.000375776 ----------------- Step 940000 ----- CPU = 2579.2795 (sec) ---------------- -TotEng = -3370.0738 KinEng = 653.6197 Temp = 301.7558 -PotEng = -4023.6935 E_bond = 0.1884 E_angle = 2.2935 -E_dihed = 1.3514 E_impro = 0.0000 E_vdwl = 767.1921 -E_coul = 14631.3313 E_long = -19426.0500 Press = -123.0460 -Volume = 10883.1129 -SHAKE stats (type/ave/delta) on step 945000 - 2 1.09013 1.21601e-06 - 4 0.945113 0 - 5 1.00012 5.57336e-06 - 6 109.47 0.000498723 ----------------- Step 945000 ----- CPU = 2593.7386 (sec) ---------------- -TotEng = -3333.3803 KinEng = 653.6892 Temp = 301.7879 -PotEng = -3987.0695 E_bond = 0.7419 E_angle = 5.6420 -E_dihed = 1.3693 E_impro = 0.0000 E_vdwl = 731.2133 -E_coul = 14696.8943 E_long = -19422.9304 Press = -772.3833 -Volume = 10965.4103 -SHAKE stats (type/ave/delta) on step 950000 - 2 1.08999 5.94189e-07 - 4 0.944995 0 - 5 0.999995 6.59629e-06 - 6 109.47 0.00056148 ----------------- Step 950000 ----- CPU = 2607.4942 (sec) ---------------- -TotEng = -3288.4969 KinEng = 680.0123 Temp = 313.9404 -PotEng = -3968.5092 E_bond = 0.3365 E_angle = 2.7571 -E_dihed = 0.2472 E_impro = 0.0000 E_vdwl = 727.8061 -E_coul = 14723.5018 E_long = -19423.1579 Press = -221.6968 -Volume = 10875.0890 -SHAKE stats (type/ave/delta) on step 955000 - 2 1.0901 7.18119e-07 - 4 0.945083 0 - 5 1.00009 6.96886e-06 - 6 109.47 0.000607641 ----------------- Step 955000 ----- CPU = 2621.7262 (sec) ---------------- -TotEng = -3350.1961 KinEng = 682.6798 Temp = 315.1719 -PotEng = -4032.8759 E_bond = 0.4493 E_angle = 5.9968 -E_dihed = 0.2163 E_impro = 0.0000 E_vdwl = 726.8577 -E_coul = 14658.2479 E_long = -19424.6439 Press = -783.0872 -Volume = 10853.4326 -SHAKE stats (type/ave/delta) on step 960000 - 2 1.08991 1.06157e-06 - 4 0.944917 0 - 5 0.999914 1.09891e-05 - 6 109.47 0.000947149 ----------------- Step 960000 ----- CPU = 2635.5175 (sec) ---------------- -TotEng = -3364.9734 KinEng = 644.5180 Temp = 297.5538 -PotEng = -4009.4914 E_bond = 0.0162 E_angle = 2.6225 -E_dihed = 0.3529 E_impro = 0.0000 E_vdwl = 759.4018 -E_coul = 14648.4052 E_long = -19420.2900 Press = -92.3208 -Volume = 10982.0787 -SHAKE stats (type/ave/delta) on step 965000 - 2 1.08989 1.8024e-07 - 4 0.944906 0 - 5 0.999901 3.28365e-06 - 6 109.47 0.000362662 ----------------- Step 965000 ----- CPU = 2649.2303 (sec) ---------------- -TotEng = -3329.7663 KinEng = 658.3966 Temp = 303.9611 -PotEng = -3988.1630 E_bond = 0.5783 E_angle = 1.0545 -E_dihed = 0.4333 E_impro = 0.0000 E_vdwl = 730.0194 -E_coul = 14702.8332 E_long = -19423.0817 Press = -53.1108 -Volume = 10614.8300 -SHAKE stats (type/ave/delta) on step 970000 - 2 1.08998 2.30483e-06 - 4 0.94498 0 - 5 0.99998 8.14537e-06 - 6 109.47 0.000973054 ----------------- Step 970000 ----- CPU = 2663.0571 (sec) ---------------- -TotEng = -3340.5865 KinEng = 630.6216 Temp = 291.1383 -PotEng = -3971.2081 E_bond = 0.6211 E_angle = 3.6576 -E_dihed = 0.3180 E_impro = 0.0000 E_vdwl = 776.4395 -E_coul = 14669.8867 E_long = -19422.1310 Press = 322.0886 -Volume = 11124.1630 -SHAKE stats (type/ave/delta) on step 975000 - 2 1.09001 6.39256e-07 - 4 0.945009 0 - 5 1.00001 4.02891e-06 - 6 109.47 0.000452116 ----------------- Step 975000 ----- CPU = 2677.3864 (sec) ---------------- -TotEng = -3343.7675 KinEng = 645.8326 Temp = 298.1607 -PotEng = -3989.6001 E_bond = 0.2684 E_angle = 6.6418 -E_dihed = 1.3897 E_impro = 0.0000 E_vdwl = 780.4209 -E_coul = 14645.1585 E_long = -19423.4794 Press = 672.2880 -Volume = 10741.3633 -SHAKE stats (type/ave/delta) on step 980000 - 2 1.08995 1.33136e-06 - 4 0.944955 0 - 5 0.999953 4.74049e-06 - 6 109.47 0.000408965 ----------------- Step 980000 ----- CPU = 2691.3316 (sec) ---------------- -TotEng = -3292.6768 KinEng = 668.3193 Temp = 308.5421 -PotEng = -3960.9961 E_bond = 0.2217 E_angle = 5.1666 -E_dihed = 0.9049 E_impro = 0.0000 E_vdwl = 825.5845 -E_coul = 14630.0718 E_long = -19422.9457 Press = 1909.6763 -Volume = 10803.7998 -SHAKE stats (type/ave/delta) on step 985000 - 2 1.08992 1.23515e-06 - 4 0.944926 0 - 5 0.999923 4.42938e-06 - 6 109.47 0.000462728 ----------------- Step 985000 ----- CPU = 2705.3649 (sec) ---------------- -TotEng = -3341.6983 KinEng = 675.7631 Temp = 311.9787 -PotEng = -4017.4614 E_bond = 0.1407 E_angle = 2.2834 -E_dihed = 0.4710 E_impro = 0.0000 E_vdwl = 717.4803 -E_coul = 14684.6159 E_long = -19422.4527 Press = -900.2445 -Volume = 10902.5187 -SHAKE stats (type/ave/delta) on step 990000 - 2 1.0899 5.41355e-07 - 4 0.944912 0 - 5 0.999908 5.61997e-06 - 6 109.47 0.000428622 ----------------- Step 990000 ----- CPU = 2719.0441 (sec) ---------------- -TotEng = -3349.5114 KinEng = 653.5764 Temp = 301.7358 -PotEng = -4003.0878 E_bond = 0.5023 E_angle = 4.3452 -E_dihed = 0.9586 E_impro = 0.0000 E_vdwl = 799.5005 -E_coul = 14614.7002 E_long = -19423.0947 Press = 204.3596 -Volume = 11238.0808 -SHAKE stats (type/ave/delta) on step 995000 - 2 1.09005 3.03438e-07 - 4 0.945046 0 - 5 1.00005 4.54237e-06 - 6 109.47 0.000387541 ----------------- Step 995000 ----- CPU = 2732.5654 (sec) ---------------- -TotEng = -3363.0039 KinEng = 687.8171 Temp = 317.5436 -PotEng = -4050.8210 E_bond = 1.7992 E_angle = 2.5594 -E_dihed = 0.0880 E_impro = 0.0000 E_vdwl = 829.7627 -E_coul = 14538.1555 E_long = -19423.1858 Press = 792.4203 -Volume = 11055.3064 -SHAKE stats (type/ave/delta) on step 1000000 - 2 1.0899 2.16115e-06 - 4 0.944911 0 - 5 0.999908 7.64429e-06 - 6 109.47 0.000691806 ----------------- Step 1000000 ----- CPU = 2746.9440 (sec) ---------------- -TotEng = -3389.0416 KinEng = 651.4481 Temp = 300.7532 -PotEng = -4040.4897 E_bond = 0.5513 E_angle = 3.8013 -E_dihed = 0.7350 E_impro = 0.0000 E_vdwl = 778.7966 -E_coul = 14601.7737 E_long = -19426.1476 Press = 45.2150 -Volume = 10885.3133 -SHAKE stats (type/ave/delta) on step 1005000 - 2 1.09001 1.43747e-06 - 4 0.945014 0 - 5 1.00001 7.40444e-06 - 6 109.47 0.000682436 ----------------- Step 1005000 ----- CPU = 2759.5811 (sec) ---------------- -TotEng = -3356.5609 KinEng = 659.3415 Temp = 304.3973 -PotEng = -4015.9024 E_bond = 0.0509 E_angle = 3.5346 -E_dihed = 0.7521 E_impro = 0.0000 E_vdwl = 782.1303 -E_coul = 14621.4266 E_long = -19423.7969 Press = -113.4253 -Volume = 11045.3962 -SHAKE stats (type/ave/delta) on step 1010000 - 2 1.09002 3.32145e-07 - 4 0.945015 0 - 5 1.00002 5.40167e-06 - 6 109.47 0.00043647 ----------------- Step 1010000 ----- CPU = 2772.3967 (sec) ---------------- -TotEng = -3326.2917 KinEng = 626.1081 Temp = 289.0545 -PotEng = -3952.3998 E_bond = 0.1112 E_angle = 2.7171 -E_dihed = 0.1873 E_impro = 0.0000 E_vdwl = 729.1832 -E_coul = 14741.0621 E_long = -19425.6608 Press = -408.1638 -Volume = 10948.1721 -SHAKE stats (type/ave/delta) on step 1015000 - 2 1.09001 3.05228e-06 - 4 0.945007 0 - 5 1.00001 1.47779e-05 - 6 109.47 0.000955994 ----------------- Step 1015000 ----- CPU = 2785.5349 (sec) ---------------- -TotEng = -3323.5895 KinEng = 675.7477 Temp = 311.9716 -PotEng = -3999.3372 E_bond = 0.1559 E_angle = 3.7019 -E_dihed = 1.3918 E_impro = 0.0000 E_vdwl = 770.3509 -E_coul = 14647.8049 E_long = -19422.7427 Press = 317.5533 -Volume = 10778.5304 -SHAKE stats (type/ave/delta) on step 1020000 - 2 1.08984 2.10179e-06 - 4 0.944861 0 - 5 0.999855 9.20146e-06 - 6 109.47 0.000871069 ----------------- Step 1020000 ----- CPU = 2798.9050 (sec) ---------------- -TotEng = -3384.2644 KinEng = 650.4089 Temp = 300.2734 -PotEng = -4034.6733 E_bond = 0.5409 E_angle = 1.8438 -E_dihed = 0.1296 E_impro = 0.0000 E_vdwl = 796.7175 -E_coul = 14592.1912 E_long = -19426.0962 Press = 667.4532 -Volume = 10798.9443 -SHAKE stats (type/ave/delta) on step 1025000 - 2 1.09001 5.25043e-07 - 4 0.945007 2.22045e-16 - 5 1.00001 5.24534e-06 - 6 109.47 0.000457217 ----------------- Step 1025000 ----- CPU = 2812.4673 (sec) ---------------- -TotEng = -3341.5428 KinEng = 633.1244 Temp = 292.2937 -PotEng = -3974.6672 E_bond = 0.1002 E_angle = 2.3416 -E_dihed = 1.3889 E_impro = 0.0000 E_vdwl = 770.2311 -E_coul = 14674.5849 E_long = -19423.3139 Press = 300.0670 -Volume = 10982.3067 -SHAKE stats (type/ave/delta) on step 1030000 - 2 1.08998 3.17295e-06 - 4 0.944985 0 - 5 0.999985 9.30846e-06 - 6 109.47 0.000957569 ----------------- Step 1030000 ----- CPU = 2826.4057 (sec) ---------------- -TotEng = -3344.0997 KinEng = 639.2192 Temp = 295.1075 -PotEng = -3983.3189 E_bond = 0.0101 E_angle = 2.5878 -E_dihed = 2.8446 E_impro = 0.0000 E_vdwl = 713.9448 -E_coul = 14717.2594 E_long = -19419.9655 Press = -1012.5546 -Volume = 11110.5174 -SHAKE stats (type/ave/delta) on step 1035000 - 2 1.09 5.68596e-07 - 4 0.945 0 - 5 1 3.90605e-06 - 6 109.47 0.000357511 ----------------- Step 1035000 ----- CPU = 2840.8806 (sec) ---------------- -TotEng = -3263.5860 KinEng = 641.8856 Temp = 296.3385 -PotEng = -3905.4717 E_bond = 0.2609 E_angle = 3.8326 -E_dihed = 0.7907 E_impro = 0.0000 E_vdwl = 683.0180 -E_coul = 14830.6535 E_long = -19424.0275 Press = -953.4951 -Volume = 10912.9124 -SHAKE stats (type/ave/delta) on step 1040000 - 2 1.09004 3.08163e-06 - 4 0.945036 0 - 5 1.00004 9.52118e-06 - 6 109.47 0.000913808 ----------------- Step 1040000 ----- CPU = 2854.7838 (sec) ---------------- -TotEng = -3405.7128 KinEng = 640.7733 Temp = 295.8250 -PotEng = -4046.4861 E_bond = 0.0665 E_angle = 3.0579 -E_dihed = 0.5630 E_impro = 0.0000 E_vdwl = 818.5193 -E_coul = 14554.5384 E_long = -19423.2313 Press = 374.8943 -Volume = 11047.5768 -SHAKE stats (type/ave/delta) on step 1045000 - 2 1.08987 8.81005e-07 - 4 0.944888 0 - 5 0.999882 6.74877e-06 - 6 109.47 0.000500999 ----------------- Step 1045000 ----- CPU = 2868.9321 (sec) ---------------- -TotEng = -3382.0457 KinEng = 627.5101 Temp = 289.7018 -PotEng = -4009.5558 E_bond = 0.3955 E_angle = 3.4985 -E_dihed = 0.4935 E_impro = 0.0000 E_vdwl = 832.3734 -E_coul = 14577.3694 E_long = -19423.6861 Press = 882.7317 -Volume = 11181.9473 -SHAKE stats (type/ave/delta) on step 1050000 - 2 1.08981 1.49077e-06 - 4 0.944833 0 - 5 0.999825 8.94964e-06 - 6 109.47 0.000839602 ----------------- Step 1050000 ----- CPU = 2883.0667 (sec) ---------------- -TotEng = -3369.2628 KinEng = 654.7216 Temp = 302.2645 -PotEng = -4023.9844 E_bond = 0.0543 E_angle = 5.0979 -E_dihed = 0.2155 E_impro = 0.0000 E_vdwl = 794.8903 -E_coul = 14599.9279 E_long = -19424.1704 Press = 519.6595 -Volume = 10820.2850 -SHAKE stats (type/ave/delta) on step 1055000 - 2 1.08988 9.40086e-07 - 4 0.944898 0 - 5 0.999893 5.37716e-06 - 6 109.47 0.00046511 ----------------- Step 1055000 ----- CPU = 2897.7296 (sec) ---------------- -TotEng = -3348.7987 KinEng = 648.7928 Temp = 299.5273 -PotEng = -3997.5915 E_bond = 2.0813 E_angle = 4.7394 -E_dihed = 0.3293 E_impro = 0.0000 E_vdwl = 758.5831 -E_coul = 14659.1436 E_long = -19422.4681 Press = -276.8481 -Volume = 11138.0173 -SHAKE stats (type/ave/delta) on step 1060000 - 2 1.09008 4.12697e-06 - 4 0.945069 0 - 5 1.00007 1.15802e-05 - 6 109.47 0.000924798 ----------------- Step 1060000 ----- CPU = 2911.7459 (sec) ---------------- -TotEng = -3409.0344 KinEng = 639.4494 Temp = 295.2138 -PotEng = -4048.4838 E_bond = 0.0357 E_angle = 3.7035 -E_dihed = 0.1524 E_impro = 0.0000 E_vdwl = 813.1966 -E_coul = 14559.9459 E_long = -19425.5178 Press = 472.0185 -Volume = 10991.9319 -SHAKE stats (type/ave/delta) on step 1065000 - 2 1.08987 2.08075e-06 - 4 0.944887 0 - 5 0.99988 2.01694e-05 - 6 109.47 0.00123342 ----------------- Step 1065000 ----- CPU = 2925.3733 (sec) ---------------- -TotEng = -3378.4796 KinEng = 671.8419 Temp = 310.1684 -PotEng = -4050.3216 E_bond = 0.7041 E_angle = 3.5715 -E_dihed = 0.4553 E_impro = 0.0000 E_vdwl = 726.2654 -E_coul = 14643.3051 E_long = -19424.6230 Press = -1372.2296 -Volume = 11075.6788 -SHAKE stats (type/ave/delta) on step 1070000 - 2 1.08991 1.28653e-06 - 4 0.944921 0 - 5 0.999918 6.29866e-06 - 6 109.47 0.000522159 ----------------- Step 1070000 ----- CPU = 2939.4634 (sec) ---------------- -TotEng = -3434.2505 KinEng = 592.8082 Temp = 273.6810 -PotEng = -4027.0587 E_bond = 1.2864 E_angle = 5.2478 -E_dihed = 1.0824 E_impro = 0.0000 E_vdwl = 754.0054 -E_coul = 14636.1260 E_long = -19424.8067 Press = -799.3906 -Volume = 11018.5730 -SHAKE stats (type/ave/delta) on step 1075000 - 2 1.09009 1.3057e-07 - 4 0.945078 0 - 5 1.00008 4.2383e-06 - 6 109.47 0.000401904 ----------------- Step 1075000 ----- CPU = 2953.3324 (sec) ---------------- -TotEng = -3364.7595 KinEng = 662.6715 Temp = 305.9347 -PotEng = -4027.4310 E_bond = 0.8087 E_angle = 3.2347 -E_dihed = 0.1097 E_impro = 0.0000 E_vdwl = 790.4066 -E_coul = 14602.5781 E_long = -19424.5689 Press = 681.0129 -Volume = 10742.8090 -SHAKE stats (type/ave/delta) on step 1080000 - 2 1.09002 4.24482e-08 - 4 0.945021 0 - 5 1.00002 4.15776e-06 - 6 109.47 0.000377182 ----------------- Step 1080000 ----- CPU = 2967.4694 (sec) ---------------- -TotEng = -3400.7263 KinEng = 626.8313 Temp = 289.3884 -PotEng = -4027.5575 E_bond = 0.1661 E_angle = 3.7864 -E_dihed = 0.7067 E_impro = 0.0000 E_vdwl = 849.9250 -E_coul = 14540.8985 E_long = -19423.0403 Press = 822.9509 -Volume = 11183.7732 -SHAKE stats (type/ave/delta) on step 1085000 - 2 1.09009 1.92129e-06 - 4 0.94508 0 - 5 1.00009 6.16121e-06 - 6 109.47 0.000697043 ----------------- Step 1085000 ----- CPU = 2981.2463 (sec) ---------------- -TotEng = -3279.9731 KinEng = 685.0268 Temp = 316.2555 -PotEng = -3964.9999 E_bond = 0.0014 E_angle = 3.8106 -E_dihed = 2.5713 E_impro = 0.0000 E_vdwl = 791.0659 -E_coul = 14661.3241 E_long = -19423.7732 Press = 581.4177 -Volume = 11137.1680 -SHAKE stats (type/ave/delta) on step 1090000 - 2 1.08985 2.43982e-06 - 4 0.944876 0 - 5 0.999866 7.11793e-06 - 6 109.47 0.000746726 ----------------- Step 1090000 ----- CPU = 2995.9716 (sec) ---------------- -TotEng = -3348.4453 KinEng = 649.9658 Temp = 300.0689 -PotEng = -3998.4111 E_bond = 0.0646 E_angle = 5.3409 -E_dihed = 1.4186 E_impro = 0.0000 E_vdwl = 785.2728 -E_coul = 14632.7596 E_long = -19423.2677 Press = 615.6617 -Volume = 10912.7909 -SHAKE stats (type/ave/delta) on step 1095000 - 2 1.08988 2.01865e-06 - 4 0.9449 0 - 5 0.999895 7.79855e-06 - 6 109.47 0.000642713 ----------------- Step 1095000 ----- CPU = 3010.2791 (sec) ---------------- -TotEng = -3399.4845 KinEng = 617.2576 Temp = 284.9685 -PotEng = -4016.7421 E_bond = 0.4499 E_angle = 2.9825 -E_dihed = 0.2171 E_impro = 0.0000 E_vdwl = 758.2414 -E_coul = 14644.7888 E_long = -19423.4219 Press = -631.4566 -Volume = 11093.1140 -SHAKE stats (type/ave/delta) on step 1100000 - 2 1.08995 3.00036e-06 - 4 0.944956 0 - 5 0.999955 7.73034e-06 - 6 109.47 0.000830271 ----------------- Step 1100000 ----- CPU = 3024.2140 (sec) ---------------- -TotEng = -3276.5658 KinEng = 675.9149 Temp = 312.0488 -PotEng = -3952.4807 E_bond = 0.1504 E_angle = 3.1408 -E_dihed = 0.8512 E_impro = 0.0000 E_vdwl = 740.1163 -E_coul = 14724.9968 E_long = -19421.7362 Press = -287.5609 -Volume = 11111.0984 -SHAKE stats (type/ave/delta) on step 1105000 - 2 1.08988 1.22851e-06 - 4 0.944899 0 - 5 0.999894 4.33985e-06 - 6 109.47 0.000429432 ----------------- Step 1105000 ----- CPU = 3038.5033 (sec) ---------------- -TotEng = -3310.4563 KinEng = 673.2302 Temp = 310.8093 -PotEng = -3983.6865 E_bond = 1.0792 E_angle = 6.0763 -E_dihed = 0.0633 E_impro = 0.0000 E_vdwl = 769.1424 -E_coul = 14661.0497 E_long = -19421.0973 Press = 130.9121 -Volume = 10932.4852 -SHAKE stats (type/ave/delta) on step 1110000 - 2 1.08999 1.58116e-06 - 4 0.944996 0 - 5 0.999996 5.27179e-06 - 6 109.47 0.000566871 ----------------- Step 1110000 ----- CPU = 3053.0064 (sec) ---------------- -TotEng = -3332.4908 KinEng = 650.7083 Temp = 300.4117 -PotEng = -3983.1991 E_bond = 0.3830 E_angle = 3.3424 -E_dihed = 0.1161 E_impro = 0.0000 E_vdwl = 757.4243 -E_coul = 14677.1474 E_long = -19421.6123 Press = 178.7947 -Volume = 10926.0152 -SHAKE stats (type/ave/delta) on step 1115000 - 2 1.09019 7.32667e-06 - 4 0.945157 0 - 5 1.00017 1.31321e-05 - 6 109.47 0.0010715 ----------------- Step 1115000 ----- CPU = 3067.4572 (sec) ---------------- -TotEng = -3288.6455 KinEng = 695.5732 Temp = 321.1244 -PotEng = -3984.2187 E_bond = 0.3675 E_angle = 3.0317 -E_dihed = 1.1961 E_impro = 0.0000 E_vdwl = 708.9005 -E_coul = 14727.9726 E_long = -19425.6872 Press = -958.1310 -Volume = 11054.1945 -SHAKE stats (type/ave/delta) on step 1120000 - 2 1.09003 5.57964e-07 - 4 0.945025 0 - 5 1.00003 4.03242e-06 - 6 109.47 0.000413452 ----------------- Step 1120000 ----- CPU = 3081.5003 (sec) ---------------- -TotEng = -3344.6591 KinEng = 643.2065 Temp = 296.9483 -PotEng = -3987.8657 E_bond = 0.9202 E_angle = 1.3918 -E_dihed = 0.9045 E_impro = 0.0000 E_vdwl = 790.8328 -E_coul = 14642.0495 E_long = -19423.9643 Press = 272.4356 -Volume = 11111.6872 -SHAKE stats (type/ave/delta) on step 1125000 - 2 1.09006 3.68358e-06 - 4 0.945051 0 - 5 1.00006 8.69258e-06 - 6 109.47 0.000927788 ----------------- Step 1125000 ----- CPU = 3095.6085 (sec) ---------------- -TotEng = -3339.6194 KinEng = 675.5715 Temp = 311.8902 -PotEng = -4015.1908 E_bond = 0.0772 E_angle = 2.0766 -E_dihed = 0.0527 E_impro = 0.0000 E_vdwl = 730.2137 -E_coul = 14676.3204 E_long = -19423.9315 Press = -702.0752 -Volume = 10907.5993 -SHAKE stats (type/ave/delta) on step 1130000 - 2 1.09003 1.52263e-06 - 4 0.945029 0 - 5 1.00003 1.20713e-05 - 6 109.47 0.000898842 ----------------- Step 1130000 ----- CPU = 3109.3360 (sec) ---------------- -TotEng = -3383.1085 KinEng = 628.2277 Temp = 290.0331 -PotEng = -4011.3362 E_bond = 0.3225 E_angle = 1.2480 -E_dihed = 0.4688 E_impro = 0.0000 E_vdwl = 741.3891 -E_coul = 14670.6168 E_long = -19425.3813 Press = -867.1154 -Volume = 11160.5000 -SHAKE stats (type/ave/delta) on step 1135000 - 2 1.08998 3.42089e-06 - 4 0.944985 0 - 5 0.999983 1.55364e-05 - 6 109.47 0.00129552 ----------------- Step 1135000 ----- CPU = 3123.0123 (sec) ---------------- -TotEng = -3356.0339 KinEng = 621.6073 Temp = 286.9766 -PotEng = -3977.6412 E_bond = 0.7011 E_angle = 2.7751 -E_dihed = 0.2339 E_impro = 0.0000 E_vdwl = 766.5336 -E_coul = 14677.2835 E_long = -19425.1684 Press = -102.9197 -Volume = 11139.4032 -SHAKE stats (type/ave/delta) on step 1140000 - 2 1.0901 3.75171e-06 - 4 0.945084 0 - 5 1.00009 1.90262e-05 - 6 109.47 0.00217226 ----------------- Step 1140000 ----- CPU = 3136.5522 (sec) ---------------- -TotEng = -3340.3756 KinEng = 653.1520 Temp = 301.5399 -PotEng = -3993.5276 E_bond = 0.8253 E_angle = 2.4650 -E_dihed = 0.1537 E_impro = 0.0000 E_vdwl = 792.8223 -E_coul = 14630.6297 E_long = -19420.4235 Press = 563.1774 -Volume = 11026.0381 -SHAKE stats (type/ave/delta) on step 1145000 - 2 1.09009 1.87185e-07 - 4 0.945079 0 - 5 1.00008 3.9657e-06 - 6 109.47 0.000352889 ----------------- Step 1145000 ----- CPU = 3150.3045 (sec) ---------------- -TotEng = -3368.9532 KinEng = 629.8620 Temp = 290.7876 -PotEng = -3998.8152 E_bond = 1.6353 E_angle = 3.2710 -E_dihed = 0.2048 E_impro = 0.0000 E_vdwl = 812.8302 -E_coul = 14606.4167 E_long = -19423.1732 Press = 1234.9008 -Volume = 10796.0842 -SHAKE stats (type/ave/delta) on step 1150000 - 2 1.0901 2.61913e-07 - 4 0.945087 0 - 5 1.00009 5.09615e-06 - 6 109.47 0.000409059 ----------------- Step 1150000 ----- CPU = 3163.7118 (sec) ---------------- -TotEng = -3339.4791 KinEng = 667.1207 Temp = 307.9887 -PotEng = -4006.5997 E_bond = 0.0251 E_angle = 2.6830 -E_dihed = 0.0833 E_impro = 0.0000 E_vdwl = 747.0899 -E_coul = 14667.6211 E_long = -19424.1020 Press = -598.2361 -Volume = 11110.5940 -SHAKE stats (type/ave/delta) on step 1155000 - 2 1.09005 1.23988e-07 - 4 0.945042 0 - 5 1.00005 4.19404e-06 - 6 109.47 0.000403091 ----------------- Step 1155000 ----- CPU = 3178.0919 (sec) ---------------- -TotEng = -3351.1450 KinEng = 635.4137 Temp = 293.3506 -PotEng = -3986.5587 E_bond = 0.0989 E_angle = 3.7051 -E_dihed = 0.6155 E_impro = 0.0000 E_vdwl = 771.6009 -E_coul = 14661.3621 E_long = -19423.9412 Press = 213.7508 -Volume = 10924.6021 -SHAKE stats (type/ave/delta) on step 1160000 - 2 1.09016 1.77366e-06 - 4 0.945142 0 - 5 1.00015 7.76701e-06 - 6 109.47 0.000601172 ----------------- Step 1160000 ----- CPU = 3192.2982 (sec) ---------------- -TotEng = -3350.7205 KinEng = 665.2333 Temp = 307.1174 -PotEng = -4015.9538 E_bond = 0.1854 E_angle = 2.6916 -E_dihed = 0.3134 E_impro = 0.0000 E_vdwl = 730.1220 -E_coul = 14675.7859 E_long = -19425.0520 Press = -1041.4521 -Volume = 11130.9758 -SHAKE stats (type/ave/delta) on step 1165000 - 2 1.09001 5.71632e-07 - 4 0.945008 1.55431e-15 - 5 1.00001 4.27729e-06 - 6 109.47 0.000493799 ----------------- Step 1165000 ----- CPU = 3206.7951 (sec) ---------------- -TotEng = -3349.0546 KinEng = 644.6139 Temp = 297.5981 -PotEng = -3993.6685 E_bond = 0.5222 E_angle = 3.4358 -E_dihed = 0.1087 E_impro = 0.0000 E_vdwl = 791.3530 -E_coul = 14636.0223 E_long = -19425.1106 Press = 501.5895 -Volume = 10883.9016 -SHAKE stats (type/ave/delta) on step 1170000 - 2 1.08986 1.54432e-06 - 4 0.944876 0 - 5 0.999869 1.39469e-05 - 6 109.47 0.002227 ----------------- Step 1170000 ----- CPU = 3221.2867 (sec) ---------------- -TotEng = -3394.8210 KinEng = 613.8356 Temp = 283.3887 -PotEng = -4008.6566 E_bond = 0.1558 E_angle = 5.0141 -E_dihed = 0.0938 E_impro = 0.0000 E_vdwl = 788.6785 -E_coul = 14622.1440 E_long = -19424.7428 Press = 347.9589 -Volume = 10946.1244 -SHAKE stats (type/ave/delta) on step 1175000 - 2 1.09007 8.37268e-07 - 4 0.94506 0 - 5 1.00006 4.088e-06 - 6 109.47 0.000486652 ----------------- Step 1175000 ----- CPU = 3235.7588 (sec) ---------------- -TotEng = -3307.2010 KinEng = 634.5232 Temp = 292.9395 -PotEng = -3941.7243 E_bond = 0.4889 E_angle = 2.7531 -E_dihed = 0.1510 E_impro = 0.0000 E_vdwl = 747.3292 -E_coul = 14728.9234 E_long = -19421.3698 Press = 606.3047 -Volume = 10683.9083 -SHAKE stats (type/ave/delta) on step 1180000 - 2 1.08998 8.3092e-07 + 5 1.00004 1.08834e-05 + 6 109.47 0.000869397 +---------------- Step 20000 ----- CPU = 62.9682 (sec) ---------------- +TotEng = -3305.3239 KinEng = 637.3817 Temp = 294.2592 +PotEng = -3942.7057 E_bond = 0.9438 E_angle = 3.1662 +E_dihed = 1.2728 E_impro = 0.0000 E_vdwl = 746.2285 +E_coul = 14815.0488 E_long = -19509.3657 Press = -61.2623 +Volume = 10938.2476 +SHAKE stats (type/ave/delta) on step 25000 + 2 1.08998 1.75947e-06 4 0.944984 0 - 5 0.999983 6.7693e-06 - 6 109.47 0.000581027 ----------------- Step 1180000 ----- CPU = 3249.7443 (sec) ---------------- -TotEng = -3261.5220 KinEng = 680.0701 Temp = 313.9671 -PotEng = -3941.5921 E_bond = 0.0133 E_angle = 3.8955 -E_dihed = 0.0836 E_impro = 0.0000 E_vdwl = 706.9716 -E_coul = 14769.8247 E_long = -19422.3809 Press = -422.6809 -Volume = 10891.6446 -SHAKE stats (type/ave/delta) on step 1185000 - 2 1.09001 1.62668e-06 - 4 0.94501 0 - 5 1.00001 7.36438e-06 - 6 109.47 0.000775368 ----------------- Step 1185000 ----- CPU = 3263.7049 (sec) ---------------- -TotEng = -3332.3231 KinEng = 668.3741 Temp = 308.5674 -PotEng = -4000.6973 E_bond = 0.6995 E_angle = 2.1131 -E_dihed = 1.6208 E_impro = 0.0000 E_vdwl = 757.0778 -E_coul = 14662.9408 E_long = -19425.1492 Press = 1.3077 -Volume = 10879.6224 -SHAKE stats (type/ave/delta) on step 1190000 - 2 1.08995 1.24305e-06 - 4 0.944961 0 - 5 0.999959 6.14743e-06 - 6 109.47 0.000510255 ----------------- Step 1190000 ----- CPU = 3277.9708 (sec) ---------------- -TotEng = -3344.5381 KinEng = 658.4060 Temp = 303.9654 -PotEng = -4002.9440 E_bond = 0.9138 E_angle = 5.4270 -E_dihed = 0.9798 E_impro = 0.0000 E_vdwl = 760.9040 -E_coul = 14653.5593 E_long = -19424.7278 Press = 283.5507 -Volume = 10744.7447 -SHAKE stats (type/ave/delta) on step 1195000 - 2 1.08991 3.3872e-06 - 4 0.944923 0 - 5 0.999919 1.35934e-05 - 6 109.47 0.000874529 ----------------- Step 1195000 ----- CPU = 3292.2208 (sec) ---------------- -TotEng = -3348.2608 KinEng = 653.1665 Temp = 301.5466 -PotEng = -4001.4273 E_bond = 0.3673 E_angle = 3.6915 -E_dihed = 0.1901 E_impro = 0.0000 E_vdwl = 781.9351 -E_coul = 14636.1160 E_long = -19423.7274 Press = 241.7812 -Volume = 11014.1262 -SHAKE stats (type/ave/delta) on step 1200000 - 2 1.09007 6.77101e-06 - 4 0.945064 0 - 5 1.00007 1.85787e-05 - 6 109.47 0.00167926 ----------------- Step 1200000 ----- CPU = 3306.2478 (sec) ---------------- -TotEng = -3260.2677 KinEng = 678.4108 Temp = 313.2011 -PotEng = -3938.6785 E_bond = 0.4834 E_angle = 4.0169 -E_dihed = 0.9103 E_impro = 0.0000 E_vdwl = 766.2286 -E_coul = 14713.1602 E_long = -19423.4779 Press = 96.0815 -Volume = 11264.0902 -SHAKE stats (type/ave/delta) on step 1205000 - 2 1.08995 1.7251e-06 - 4 0.944958 0 - 5 0.999957 6.78363e-06 - 6 109.47 0.000906897 ----------------- Step 1205000 ----- CPU = 3320.3154 (sec) ---------------- -TotEng = -3401.6177 KinEng = 653.7932 Temp = 301.8359 -PotEng = -4055.4109 E_bond = 0.7514 E_angle = 5.3491 -E_dihed = 0.3819 E_impro = 0.0000 E_vdwl = 805.2575 -E_coul = 14556.8950 E_long = -19424.0458 Press = 598.8749 -Volume = 10719.4685 -SHAKE stats (type/ave/delta) on step 1210000 - 2 1.08986 1.85787e-06 - 4 0.944879 0 - 5 0.999872 7.14004e-06 - 6 109.47 0.000566573 ----------------- Step 1210000 ----- CPU = 3334.4913 (sec) ---------------- -TotEng = -3255.5256 KinEng = 706.8306 Temp = 326.3216 -PotEng = -3962.3561 E_bond = 1.7909 E_angle = 2.9756 -E_dihed = 0.2473 E_impro = 0.0000 E_vdwl = 725.1693 -E_coul = 14729.9801 E_long = -19422.5194 Press = -585.8457 -Volume = 10905.9017 -SHAKE stats (type/ave/delta) on step 1215000 - 2 1.09004 1.65459e-06 - 4 0.945038 0 - 5 1.00004 5.19129e-06 - 6 109.47 0.000719631 ----------------- Step 1215000 ----- CPU = 3348.4999 (sec) ---------------- -TotEng = -3336.6740 KinEng = 640.7069 Temp = 295.7943 -PotEng = -3977.3809 E_bond = 0.2438 E_angle = 4.3190 -E_dihed = 0.4879 E_impro = 0.0000 E_vdwl = 730.8991 -E_coul = 14711.6153 E_long = -19424.9461 Press = -664.4726 -Volume = 10992.5188 -SHAKE stats (type/ave/delta) on step 1220000 - 2 1.08996 3.98905e-07 - 4 0.944961 0 - 5 0.99996 4.15088e-06 - 6 109.47 0.000357724 ----------------- Step 1220000 ----- CPU = 3362.6632 (sec) ---------------- -TotEng = -3305.6049 KinEng = 663.9940 Temp = 306.5453 -PotEng = -3969.5989 E_bond = 0.3011 E_angle = 3.8973 -E_dihed = 0.3810 E_impro = 0.0000 E_vdwl = 681.9542 -E_coul = 14767.9802 E_long = -19424.1127 Press = -1624.4585 -Volume = 11057.5774 -SHAKE stats (type/ave/delta) on step 1225000 - 2 1.09001 2.7524e-06 - 4 0.94501 0 - 5 1.00001 7.23836e-06 - 6 109.47 0.000579617 ----------------- Step 1225000 ----- CPU = 3376.4474 (sec) ---------------- -TotEng = -3352.7766 KinEng = 633.5390 Temp = 292.4852 -PotEng = -3986.3156 E_bond = 0.2737 E_angle = 2.3679 -E_dihed = 0.1118 E_impro = 0.0000 E_vdwl = 757.6708 -E_coul = 14675.3121 E_long = -19422.0520 Press = -251.6166 -Volume = 11032.0717 -SHAKE stats (type/ave/delta) on step 1230000 - 2 1.08991 3.74748e-06 - 4 0.944919 0 - 5 0.999915 7.70217e-06 - 6 109.47 0.000700152 ----------------- Step 1230000 ----- CPU = 3390.1464 (sec) ---------------- -TotEng = -3252.1258 KinEng = 678.1258 Temp = 313.0695 -PotEng = -3930.2516 E_bond = 0.2359 E_angle = 4.9563 -E_dihed = 0.3933 E_impro = 0.0000 E_vdwl = 779.9841 -E_coul = 14708.5241 E_long = -19424.3453 Press = 1021.1952 -Volume = 10887.3494 -SHAKE stats (type/ave/delta) on step 1235000 - 2 1.09007 4.77704e-07 - 4 0.94506 0 - 5 1.00007 5.13587e-06 - 6 109.47 0.000449015 ----------------- Step 1235000 ----- CPU = 3404.4551 (sec) ---------------- -TotEng = -3373.0169 KinEng = 642.1566 Temp = 296.4636 -PotEng = -4015.1735 E_bond = 0.5190 E_angle = 4.3886 -E_dihed = 0.1796 E_impro = 0.0000 E_vdwl = 766.8446 -E_coul = 14637.5414 E_long = -19424.6468 Press = -591.9599 -Volume = 11214.9002 -SHAKE stats (type/ave/delta) on step 1240000 - 2 1.08991 6.43235e-07 - 4 0.944918 0 - 5 0.999914 5.06604e-06 - 6 109.47 0.000580128 ----------------- Step 1240000 ----- CPU = 3418.1977 (sec) ---------------- -TotEng = -3299.8109 KinEng = 664.5932 Temp = 306.8219 -PotEng = -3964.4040 E_bond = 0.6784 E_angle = 3.6010 -E_dihed = 0.2277 E_impro = 0.0000 E_vdwl = 735.5534 -E_coul = 14722.0099 E_long = -19426.4744 Press = -214.7933 -Volume = 10867.2986 -SHAKE stats (type/ave/delta) on step 1245000 - 2 1.08997 2.12694e-06 - 4 0.944977 0 - 5 0.999976 8.34475e-06 - 6 109.47 0.000761461 ----------------- Step 1245000 ----- CPU = 3431.7154 (sec) ---------------- -TotEng = -3335.6461 KinEng = 636.9534 Temp = 294.0615 -PotEng = -3972.5995 E_bond = 0.0819 E_angle = 6.1405 -E_dihed = 1.1586 E_impro = 0.0000 E_vdwl = 791.5474 -E_coul = 14654.2457 E_long = -19425.7736 Press = 391.2166 -Volume = 11119.2064 -SHAKE stats (type/ave/delta) on step 1250000 - 2 1.08998 8.9083e-07 - 4 0.944982 0 - 5 0.999982 4.59324e-06 - 6 109.47 0.000480561 ----------------- Step 1250000 ----- CPU = 3445.6349 (sec) ---------------- -TotEng = -3353.5062 KinEng = 665.1146 Temp = 307.0626 -PotEng = -4018.6208 E_bond = 0.2065 E_angle = 4.0340 -E_dihed = 3.2621 E_impro = 0.0000 E_vdwl = 776.2028 -E_coul = 14621.4538 E_long = -19423.7799 Press = 168.1172 -Volume = 10967.0041 -SHAKE stats (type/ave/delta) on step 1255000 - 2 1.09003 1.70756e-06 - 4 0.945026 0 - 5 1.00003 4.21058e-06 - 6 109.47 0.000389819 ----------------- Step 1255000 ----- CPU = 3459.1706 (sec) ---------------- -TotEng = -3375.9165 KinEng = 636.8698 Temp = 294.0229 -PotEng = -4012.7863 E_bond = 0.2446 E_angle = 4.7723 -E_dihed = 0.3500 E_impro = 0.0000 E_vdwl = 805.0476 -E_coul = 14603.1061 E_long = -19426.3070 Press = 515.2655 -Volume = 11000.5478 -SHAKE stats (type/ave/delta) on step 1260000 - 2 1.08986 8.1634e-08 - 4 0.944882 5.55112e-16 - 5 0.999876 3.89607e-06 - 6 109.47 0.000372329 ----------------- Step 1260000 ----- CPU = 3471.9344 (sec) ---------------- -TotEng = -3359.6113 KinEng = 624.2738 Temp = 288.2077 -PotEng = -3983.8851 E_bond = 1.8258 E_angle = 3.3950 -E_dihed = 0.6770 E_impro = 0.0000 E_vdwl = 773.0348 -E_coul = 14662.0676 E_long = -19424.8853 Press = -40.6270 -Volume = 10923.8221 -SHAKE stats (type/ave/delta) on step 1265000 - 2 1.08996 1.5949e-06 - 4 0.944968 0 - 5 0.999966 5.89162e-06 - 6 109.47 0.000508516 ----------------- Step 1265000 ----- CPU = 3485.2242 (sec) ---------------- -TotEng = -3312.7188 KinEng = 673.9589 Temp = 311.1458 -PotEng = -3986.6777 E_bond = 0.6189 E_angle = 2.6599 -E_dihed = 0.6169 E_impro = 0.0000 E_vdwl = 763.9257 -E_coul = 14669.5727 E_long = -19424.0718 Press = -276.7223 -Volume = 11227.7862 -SHAKE stats (type/ave/delta) on step 1270000 - 2 1.09006 2.96206e-06 - 4 0.945046 0 - 5 1.00005 9.08632e-06 - 6 109.47 0.000892678 ----------------- Step 1270000 ----- CPU = 3498.0666 (sec) ---------------- -TotEng = -3329.5693 KinEng = 662.2498 Temp = 305.7400 -PotEng = -3991.8191 E_bond = 0.1005 E_angle = 7.2516 -E_dihed = 0.0966 E_impro = 0.0000 E_vdwl = 769.0035 -E_coul = 14656.2624 E_long = -19424.5338 Press = -87.6794 -Volume = 11008.9535 -SHAKE stats (type/ave/delta) on step 1275000 - 2 1.09008 1.79575e-06 - 4 0.945073 0 - 5 1.00008 7.54091e-06 - 6 109.47 0.000552222 ----------------- Step 1275000 ----- CPU = 3511.1319 (sec) ---------------- -TotEng = -3370.7117 KinEng = 640.8575 Temp = 295.8639 -PotEng = -4011.5692 E_bond = 0.4335 E_angle = 5.2292 -E_dihed = 1.0298 E_impro = 0.0000 E_vdwl = 775.6299 -E_coul = 14633.2311 E_long = -19427.1228 Press = 238.7034 -Volume = 10785.2508 -SHAKE stats (type/ave/delta) on step 1280000 - 2 1.08993 1.70055e-06 - 4 0.944938 9.99201e-16 - 5 0.999936 7.85362e-06 - 6 109.47 0.00056615 ----------------- Step 1280000 ----- CPU = 3524.9510 (sec) ---------------- -TotEng = -3342.3349 KinEng = 660.3436 Temp = 304.8600 -PotEng = -4002.6785 E_bond = 0.6164 E_angle = 3.5665 -E_dihed = 0.7834 E_impro = 0.0000 E_vdwl = 752.8640 -E_coul = 14659.9731 E_long = -19420.4818 Press = -351.1664 -Volume = 10890.0688 -SHAKE stats (type/ave/delta) on step 1285000 - 2 1.08996 3.72401e-07 - 4 0.944962 0 - 5 0.999961 4.51715e-06 - 6 109.47 0.000442162 ----------------- Step 1285000 ----- CPU = 3538.6239 (sec) ---------------- -TotEng = -3343.6242 KinEng = 629.9303 Temp = 290.8191 -PotEng = -3973.5545 E_bond = 0.9867 E_angle = 2.9642 -E_dihed = 0.8051 E_impro = 0.0000 E_vdwl = 714.3326 -E_coul = 14733.1325 E_long = -19425.7757 Press = -952.6345 -Volume = 10978.4560 -SHAKE stats (type/ave/delta) on step 1290000 - 2 1.09008 1.53104e-06 - 4 0.945066 0 - 5 1.00007 8.85556e-06 - 6 109.47 0.000701432 ----------------- Step 1290000 ----- CPU = 3552.5416 (sec) ---------------- -TotEng = -3345.4071 KinEng = 649.7444 Temp = 299.9667 -PotEng = -3995.1516 E_bond = 0.6036 E_angle = 5.0994 -E_dihed = 0.5706 E_impro = 0.0000 E_vdwl = 738.7910 -E_coul = 14683.5973 E_long = -19423.8135 Press = -741.1585 -Volume = 11060.4539 -SHAKE stats (type/ave/delta) on step 1295000 - 2 1.08998 2.72518e-06 - 4 0.944984 0 - 5 0.999982 1.45231e-05 - 6 109.47 0.000921284 ----------------- Step 1295000 ----- CPU = 3566.0609 (sec) ---------------- -TotEng = -3313.6685 KinEng = 659.0937 Temp = 304.2829 -PotEng = -3972.7622 E_bond = 1.4291 E_angle = 3.4564 -E_dihed = 0.5815 E_impro = 0.0000 E_vdwl = 778.1066 -E_coul = 14667.5707 E_long = -19423.9066 Press = 105.9933 -Volume = 11069.3517 -SHAKE stats (type/ave/delta) on step 1300000 - 2 1.09003 3.53623e-07 - 4 0.945022 0 - 5 1.00002 3.7509e-06 - 6 109.47 0.000417004 ----------------- Step 1300000 ----- CPU = 3579.8231 (sec) ---------------- -TotEng = -3307.1025 KinEng = 636.9721 Temp = 294.0701 -PotEng = -3944.0746 E_bond = 0.5014 E_angle = 3.5950 -E_dihed = 0.1116 E_impro = 0.0000 E_vdwl = 799.1974 -E_coul = 14675.0784 E_long = -19422.5584 Press = 1157.1851 -Volume = 10944.4826 -SHAKE stats (type/ave/delta) on step 1305000 - 2 1.0901 1.28632e-06 - 4 0.945086 0 - 5 1.00009 6.02761e-06 - 6 109.47 0.000497246 ----------------- Step 1305000 ----- CPU = 3593.6699 (sec) ---------------- -TotEng = -3310.1080 KinEng = 659.0402 Temp = 304.2582 -PotEng = -3969.1481 E_bond = 1.1332 E_angle = 2.2436 -E_dihed = 0.6120 E_impro = 0.0000 E_vdwl = 747.3206 -E_coul = 14705.4142 E_long = -19425.8717 Press = -423.4059 -Volume = 11112.2663 -SHAKE stats (type/ave/delta) on step 1310000 - 2 1.09003 7.90473e-06 - 4 0.945025 0 - 5 1.00003 1.90307e-05 - 6 109.47 0.0016794 ----------------- Step 1310000 ----- CPU = 3607.8405 (sec) ---------------- -TotEng = -3339.7203 KinEng = 641.9153 Temp = 296.3522 -PotEng = -3981.6356 E_bond = 0.3431 E_angle = 3.3827 -E_dihed = 1.4562 E_impro = 0.0000 E_vdwl = 790.1336 -E_coul = 14645.8406 E_long = -19422.7917 Press = 1157.5232 -Volume = 10713.6620 -SHAKE stats (type/ave/delta) on step 1315000 - 2 1.09002 1.50904e-06 - 4 0.945018 0 - 5 1.00002 9.73634e-06 - 6 109.47 0.000975773 ----------------- Step 1315000 ----- CPU = 3621.8484 (sec) ---------------- -TotEng = -3371.7348 KinEng = 612.2628 Temp = 282.6626 -PotEng = -3983.9976 E_bond = 2.1817 E_angle = 5.4442 -E_dihed = 1.1789 E_impro = 0.0000 E_vdwl = 726.5075 -E_coul = 14701.7342 E_long = -19421.0443 Press = -1126.5978 -Volume = 10989.5202 -SHAKE stats (type/ave/delta) on step 1320000 - 2 1.09003 9.12476e-07 - 4 0.945029 0 - 5 1.00003 4.30365e-06 - 6 109.47 0.000393176 ----------------- Step 1320000 ----- CPU = 3636.2135 (sec) ---------------- -TotEng = -3376.4087 KinEng = 633.5002 Temp = 292.4672 -PotEng = -4009.9090 E_bond = 0.3735 E_angle = 5.4121 -E_dihed = 0.3109 E_impro = 0.0000 E_vdwl = 815.8448 -E_coul = 14589.4403 E_long = -19421.2905 Press = 1321.3168 -Volume = 10720.7883 -SHAKE stats (type/ave/delta) on step 1325000 - 2 1.09009 1.12256e-06 - 4 0.94508 0 - 5 1.00008 4.39545e-06 - 6 109.47 0.000389946 ----------------- Step 1325000 ----- CPU = 3650.6795 (sec) ---------------- -TotEng = -3365.8040 KinEng = 641.7912 Temp = 296.2949 -PotEng = -4007.5952 E_bond = 2.1096 E_angle = 3.6587 -E_dihed = 1.1686 E_impro = 0.0000 E_vdwl = 765.7967 -E_coul = 14641.9426 E_long = -19422.2715 Press = 95.4992 -Volume = 10913.0575 -SHAKE stats (type/ave/delta) on step 1330000 - 2 1.08996 1.3804e-06 - 4 0.944968 0 - 5 0.999967 6.35339e-06 - 6 109.47 0.000470748 ----------------- Step 1330000 ----- CPU = 3665.6111 (sec) ---------------- -TotEng = -3352.1728 KinEng = 656.5755 Temp = 303.1204 -PotEng = -4008.7483 E_bond = 0.0712 E_angle = 7.0265 -E_dihed = 0.5736 E_impro = 0.0000 E_vdwl = 813.9101 -E_coul = 14590.1364 E_long = -19420.4660 Press = 1492.3737 -Volume = 10515.4709 -SHAKE stats (type/ave/delta) on step 1335000 - 2 1.09009 1.19318e-06 - 4 0.945077 2.22045e-16 - 5 1.00008 6.7364e-06 - 6 109.47 0.000720857 ----------------- Step 1335000 ----- CPU = 3679.5343 (sec) ---------------- -TotEng = -3330.5523 KinEng = 675.0646 Temp = 311.6562 -PotEng = -4005.6169 E_bond = 0.1554 E_angle = 5.2866 -E_dihed = 1.7022 E_impro = 0.0000 E_vdwl = 791.4612 -E_coul = 14620.6843 E_long = -19424.9067 Press = 739.6975 -Volume = 10773.5774 -SHAKE stats (type/ave/delta) on step 1340000 - 2 1.08996 3.39867e-06 - 4 0.944962 0 - 5 0.999961 7.02565e-06 - 6 109.47 0.000682991 ----------------- Step 1340000 ----- CPU = 3693.9554 (sec) ---------------- -TotEng = -3372.4299 KinEng = 653.0531 Temp = 301.4942 -PotEng = -4025.4830 E_bond = 1.2087 E_angle = 5.7694 -E_dihed = 1.8353 E_impro = 0.0000 E_vdwl = 798.0393 -E_coul = 14589.8232 E_long = -19422.1588 Press = 396.1588 -Volume = 11150.2579 -SHAKE stats (type/ave/delta) on step 1345000 - 2 1.08994 4.26036e-06 - 4 0.944948 0 - 5 0.999946 5.62297e-06 - 6 109.47 0.000615066 ----------------- Step 1345000 ----- CPU = 3707.9499 (sec) ---------------- -TotEng = -3291.1428 KinEng = 667.6025 Temp = 308.2112 -PotEng = -3958.7452 E_bond = 0.9911 E_angle = 5.3955 -E_dihed = 2.0801 E_impro = 0.0000 E_vdwl = 797.6855 -E_coul = 14657.7640 E_long = -19422.6614 Press = 748.5133 -Volume = 10972.6822 -SHAKE stats (type/ave/delta) on step 1350000 - 2 1.09004 1.9758e-07 - 4 0.945034 0 - 5 1.00004 5.04863e-06 - 6 109.47 0.000389312 ----------------- Step 1350000 ----- CPU = 3722.3230 (sec) ---------------- -TotEng = -3344.6891 KinEng = 652.6551 Temp = 301.3105 -PotEng = -3997.3443 E_bond = 0.8046 E_angle = 4.2565 -E_dihed = 0.4142 E_impro = 0.0000 E_vdwl = 758.6581 -E_coul = 14664.1772 E_long = -19425.6548 Press = -70.8492 -Volume = 10808.4315 -SHAKE stats (type/ave/delta) on step 1355000 - 2 1.08994 2.84621e-07 - 4 0.944944 0 - 5 0.999942 4.09711e-06 - 6 109.47 0.000376472 ----------------- Step 1355000 ----- CPU = 3736.6049 (sec) ---------------- -TotEng = -3401.2795 KinEng = 665.4154 Temp = 307.2015 -PotEng = -4066.6949 E_bond = 0.0766 E_angle = 7.5060 -E_dihed = 0.0969 E_impro = 0.0000 E_vdwl = 787.7475 -E_coul = 14560.8118 E_long = -19422.9337 Press = 67.4573 -Volume = 10796.6220 -SHAKE stats (type/ave/delta) on step 1360000 - 2 1.08991 1.43028e-07 - 4 0.944918 0 - 5 0.999914 4.01348e-06 - 6 109.47 0.000358752 ----------------- Step 1360000 ----- CPU = 3750.8930 (sec) ---------------- -TotEng = -3311.1671 KinEng = 650.2749 Temp = 300.2116 -PotEng = -3961.4420 E_bond = 0.7464 E_angle = 6.3392 -E_dihed = 0.5212 E_impro = 0.0000 E_vdwl = 756.1840 -E_coul = 14699.4944 E_long = -19424.7271 Press = -252.9177 -Volume = 11162.9222 -SHAKE stats (type/ave/delta) on step 1365000 - 2 1.09011 2.40636e-06 - 4 0.945093 0 - 5 1.0001 6.12911e-06 - 6 109.47 0.000626317 ----------------- Step 1365000 ----- CPU = 3765.0197 (sec) ---------------- -TotEng = -3393.5355 KinEng = 641.1003 Temp = 295.9760 -PotEng = -4034.6358 E_bond = 0.4638 E_angle = 4.9981 -E_dihed = 0.9101 E_impro = 0.0000 E_vdwl = 813.8948 -E_coul = 14568.7223 E_long = -19423.6248 Press = 722.2282 -Volume = 10850.0614 -SHAKE stats (type/ave/delta) on step 1370000 - 2 1.09012 1.76521e-07 - 4 0.945106 0 - 5 1.00011 3.84328e-06 - 6 109.47 0.000355918 ----------------- Step 1370000 ----- CPU = 3779.1159 (sec) ---------------- -TotEng = -3355.6824 KinEng = 658.1611 Temp = 303.8524 -PotEng = -4013.8434 E_bond = 1.6232 E_angle = 3.9850 -E_dihed = 1.6457 E_impro = 0.0000 E_vdwl = 778.8576 -E_coul = 14624.3641 E_long = -19424.3191 Press = 192.6740 -Volume = 10944.8775 -SHAKE stats (type/ave/delta) on step 1375000 - 2 1.09001 7.79647e-06 - 4 0.945008 0 - 5 1.00001 1.46968e-05 - 6 109.47 0.00177886 ----------------- Step 1375000 ----- CPU = 3793.4124 (sec) ---------------- -TotEng = -3265.6166 KinEng = 641.6368 Temp = 296.2236 -PotEng = -3907.2534 E_bond = 0.0475 E_angle = 6.4441 -E_dihed = 1.5605 E_impro = 0.0000 E_vdwl = 711.0236 -E_coul = 14797.1848 E_long = -19423.5139 Press = -542.6995 -Volume = 11026.8966 -SHAKE stats (type/ave/delta) on step 1380000 - 2 1.08986 7.6656e-07 - 4 0.944874 0 - 5 0.999868 4.08079e-06 - 6 109.47 0.000393897 ----------------- Step 1380000 ----- CPU = 3806.9323 (sec) ---------------- -TotEng = -3367.9464 KinEng = 659.7076 Temp = 304.5664 -PotEng = -4027.6540 E_bond = 0.7882 E_angle = 4.4863 -E_dihed = 0.1529 E_impro = 0.0000 E_vdwl = 753.1271 -E_coul = 14641.1280 E_long = -19427.3366 Press = -467.4423 -Volume = 10915.5092 -SHAKE stats (type/ave/delta) on step 1385000 - 2 1.08996 2.25232e-06 - 4 0.944966 1.77636e-15 - 5 0.999966 8.85366e-06 - 6 109.47 0.000711445 ----------------- Step 1385000 ----- CPU = 3821.0177 (sec) ---------------- -TotEng = -3324.7823 KinEng = 635.5075 Temp = 293.3940 -PotEng = -3960.2898 E_bond = 1.1639 E_angle = 5.9072 -E_dihed = 1.2246 E_impro = 0.0000 E_vdwl = 746.7375 -E_coul = 14708.1299 E_long = -19423.4529 Press = -282.4907 -Volume = 10862.6481 -SHAKE stats (type/ave/delta) on step 1390000 - 2 1.09 3.133e-06 - 4 0.944996 0 - 5 0.999997 1.65992e-05 - 6 109.47 0.000990953 ----------------- Step 1390000 ----- CPU = 3834.4847 (sec) ---------------- -TotEng = -3396.0700 KinEng = 664.4754 Temp = 306.7675 -PotEng = -4060.5454 E_bond = 0.9332 E_angle = 2.3299 -E_dihed = 1.4936 E_impro = 0.0000 E_vdwl = 741.4870 -E_coul = 14616.6945 E_long = -19423.4836 Press = -1541.6284 -Volume = 11053.5579 -SHAKE stats (type/ave/delta) on step 1395000 - 2 1.08997 3.02429e-07 + 5 0.999983 1.04349e-05 + 6 109.47 0.00100037 +---------------- Step 25000 ----- CPU = 78.4144 (sec) ---------------- +TotEng = -3378.8569 KinEng = 637.2787 Temp = 294.2116 +PotEng = -4016.1356 E_bond = 1.2232 E_angle = 2.3117 +E_dihed = 1.0807 E_impro = 0.0000 E_vdwl = 776.1811 +E_coul = 14713.5032 E_long = -19510.4355 Press = -445.7392 +Volume = 11251.0246 +SHAKE stats (type/ave/delta) on step 30000 + 2 1.08997 1.00059e-06 4 0.944971 0 - 5 0.99997 3.84372e-06 - 6 109.47 0.000351045 ----------------- Step 1395000 ----- CPU = 3847.6091 (sec) ---------------- -TotEng = -3402.0398 KinEng = 643.7971 Temp = 297.2210 -PotEng = -4045.8368 E_bond = 1.9992 E_angle = 4.5188 -E_dihed = 0.3071 E_impro = 0.0000 E_vdwl = 761.2810 -E_coul = 14609.6759 E_long = -19423.6189 Press = -737.8465 -Volume = 10979.6389 -SHAKE stats (type/ave/delta) on step 1400000 - 2 1.09 1.63079e-06 - 4 0.945 0 - 5 1 6.56508e-06 - 6 109.47 0.000516036 ----------------- Step 1400000 ----- CPU = 3861.1133 (sec) ---------------- -TotEng = -3430.5282 KinEng = 631.0997 Temp = 291.3590 -PotEng = -4061.6280 E_bond = 1.6765 E_angle = 2.1651 -E_dihed = 0.6260 E_impro = 0.0000 E_vdwl = 811.2199 -E_coul = 14547.4686 E_long = -19424.7841 Press = 540.1728 -Volume = 11035.0306 -SHAKE stats (type/ave/delta) on step 1405000 - 2 1.08997 4.67805e-06 - 4 0.944976 0 - 5 0.999976 1.00237e-05 - 6 109.47 0.000986287 ----------------- Step 1405000 ----- CPU = 3875.4293 (sec) ---------------- -TotEng = -3334.9496 KinEng = 664.3312 Temp = 306.7010 -PotEng = -3999.2808 E_bond = 0.0131 E_angle = 3.7140 -E_dihed = 0.6958 E_impro = 0.0000 E_vdwl = 732.5885 -E_coul = 14686.4449 E_long = -19422.7371 Press = -866.2242 -Volume = 11005.6058 -SHAKE stats (type/ave/delta) on step 1410000 - 2 1.08998 1.10497e-06 - 4 0.944987 0 - 5 0.999987 5.09169e-06 - 6 109.47 0.00040772 ----------------- Step 1410000 ----- CPU = 3889.2678 (sec) ---------------- -TotEng = -3274.0362 KinEng = 686.8360 Temp = 317.0907 -PotEng = -3960.8723 E_bond = 1.6829 E_angle = 2.2026 -E_dihed = 0.1536 E_impro = 0.0000 E_vdwl = 750.8741 -E_coul = 14708.3808 E_long = -19424.1661 Press = -153.9443 -Volume = 11285.0644 -SHAKE stats (type/ave/delta) on step 1415000 - 2 1.09003 2.27263e-06 - 4 0.945028 0 - 5 1.00003 7.0632e-06 - 6 109.47 0.000786954 ----------------- Step 1415000 ----- CPU = 3902.7479 (sec) ---------------- -TotEng = -3351.7807 KinEng = 644.8465 Temp = 297.7055 -PotEng = -3996.6272 E_bond = 0.4392 E_angle = 5.2641 -E_dihed = 1.4434 E_impro = 0.0000 E_vdwl = 766.4619 -E_coul = 14652.3965 E_long = -19422.6323 Press = 92.0818 -Volume = 10903.6888 -SHAKE stats (type/ave/delta) on step 1420000 - 2 1.09003 4.91325e-07 - 4 0.945026 0 - 5 1.00003 4.8369e-06 - 6 109.47 0.000445899 ----------------- Step 1420000 ----- CPU = 3916.2775 (sec) ---------------- -TotEng = -3336.4450 KinEng = 654.6331 Temp = 302.2236 -PotEng = -3991.0781 E_bond = 4.1331 E_angle = 5.5269 -E_dihed = 0.9623 E_impro = 0.0000 E_vdwl = 724.4788 -E_coul = 14694.6466 E_long = -19420.8259 Press = -1092.3694 -Volume = 10897.8863 -SHAKE stats (type/ave/delta) on step 1425000 - 2 1.08989 1.25652e-06 - 4 0.944906 0 - 5 0.999903 6.54985e-06 - 6 109.47 0.000598204 ----------------- Step 1425000 ----- CPU = 3930.0357 (sec) ---------------- -TotEng = -3364.5057 KinEng = 619.2002 Temp = 285.8654 -PotEng = -3983.7059 E_bond = 2.3521 E_angle = 4.9503 -E_dihed = 0.1349 E_impro = 0.0000 E_vdwl = 741.4878 -E_coul = 14691.3113 E_long = -19423.9422 Press = -960.6781 -Volume = 11192.3637 -SHAKE stats (type/ave/delta) on step 1430000 - 2 1.09003 8.81754e-06 - 4 0.945029 0 - 5 1.00003 1.06846e-05 - 6 109.47 0.00096879 ----------------- Step 1430000 ----- CPU = 3943.6016 (sec) ---------------- -TotEng = -3338.0271 KinEng = 635.9199 Temp = 293.5843 -PotEng = -3973.9470 E_bond = 1.5945 E_angle = 3.9281 -E_dihed = 1.2780 E_impro = 0.0000 E_vdwl = 765.2886 -E_coul = 14676.8864 E_long = -19422.9225 Press = 32.8959 -Volume = 10881.0235 -SHAKE stats (type/ave/delta) on step 1435000 - 2 1.08989 2.2772e-07 - 4 0.944903 0 - 5 0.999897 5.22797e-06 - 6 109.47 0.000359638 ----------------- Step 1435000 ----- CPU = 3957.3199 (sec) ---------------- -TotEng = -3366.8199 KinEng = 652.1052 Temp = 301.0566 -PotEng = -4018.9251 E_bond = 3.2424 E_angle = 4.5596 -E_dihed = 0.9100 E_impro = 0.0000 E_vdwl = 780.9893 -E_coul = 14614.4615 E_long = -19423.0879 Press = 38.6010 -Volume = 11006.7372 -SHAKE stats (type/ave/delta) on step 1440000 - 2 1.09005 3.37156e-06 - 4 0.94504 0 - 5 1.00004 1.59691e-05 - 6 109.47 0.00143152 ----------------- Step 1440000 ----- CPU = 3971.3182 (sec) ---------------- -TotEng = -3331.5486 KinEng = 680.9595 Temp = 314.3777 -PotEng = -4012.5081 E_bond = 0.0551 E_angle = 4.8383 -E_dihed = 0.1455 E_impro = 0.0000 E_vdwl = 738.3917 -E_coul = 14669.9412 E_long = -19425.8799 Press = -462.1026 -Volume = 10793.9068 -SHAKE stats (type/ave/delta) on step 1445000 - 2 1.09004 3.0174e-07 - 4 0.945031 0 - 5 1.00003 4.07222e-06 - 6 109.47 0.000362006 ----------------- Step 1445000 ----- CPU = 3984.9993 (sec) ---------------- -TotEng = -3283.6020 KinEng = 674.8431 Temp = 311.5540 -PotEng = -3958.4452 E_bond = 0.4430 E_angle = 7.8512 -E_dihed = 0.6350 E_impro = 0.0000 E_vdwl = 726.4847 -E_coul = 14729.5692 E_long = -19423.4283 Press = -35.0212 -Volume = 10916.2677 -SHAKE stats (type/ave/delta) on step 1450000 - 2 1.08991 7.27457e-07 - 4 0.944924 0 - 5 0.999921 4.82477e-06 - 6 109.47 0.000453984 ----------------- Step 1450000 ----- CPU = 3998.9765 (sec) ---------------- -TotEng = -3337.6689 KinEng = 681.7261 Temp = 314.7316 -PotEng = -4019.3951 E_bond = 2.4102 E_angle = 3.1426 -E_dihed = 0.3523 E_impro = 0.0000 E_vdwl = 808.3135 -E_coul = 14590.1407 E_long = -19423.7543 Press = 144.7467 -Volume = 11065.2844 -SHAKE stats (type/ave/delta) on step 1455000 - 2 1.09004 1.26338e-06 - 4 0.945037 0 - 5 1.00004 8.97699e-06 - 6 109.47 0.000781349 ----------------- Step 1455000 ----- CPU = 4012.6123 (sec) ---------------- -TotEng = -3386.4641 KinEng = 646.2676 Temp = 298.3615 -PotEng = -4032.7317 E_bond = 0.1904 E_angle = 5.9258 -E_dihed = 0.7706 E_impro = 0.0000 E_vdwl = 756.7360 -E_coul = 14626.7854 E_long = -19423.1398 Press = -881.4385 -Volume = 11174.5616 -SHAKE stats (type/ave/delta) on step 1460000 - 2 1.08992 3.70902e-06 - 4 0.94493 0 - 5 0.999926 1.24377e-05 - 6 109.47 0.00126194 ----------------- Step 1460000 ----- CPU = 4026.6630 (sec) ---------------- -TotEng = -3355.1517 KinEng = 631.1354 Temp = 291.3755 -PotEng = -3986.2872 E_bond = 0.0352 E_angle = 7.6705 -E_dihed = 1.6181 E_impro = 0.0000 E_vdwl = 791.7794 -E_coul = 14637.5265 E_long = -19424.9169 Press = 205.5684 -Volume = 11046.9512 -SHAKE stats (type/ave/delta) on step 1465000 - 2 1.08989 9.34171e-08 - 4 0.944907 0 - 5 0.999902 3.84878e-06 - 6 109.47 0.00035495 ----------------- Step 1465000 ----- CPU = 4040.5637 (sec) ---------------- -TotEng = -3322.8221 KinEng = 653.4710 Temp = 301.6871 -PotEng = -3976.2931 E_bond = 0.0670 E_angle = 5.8743 -E_dihed = 0.4058 E_impro = 0.0000 E_vdwl = 777.8060 -E_coul = 14661.6661 E_long = -19422.1122 Press = 334.2095 -Volume = 10936.1888 -SHAKE stats (type/ave/delta) on step 1470000 - 2 1.08985 4.31586e-06 - 4 0.944875 9.99201e-16 - 5 0.999865 8.31668e-06 - 6 109.47 0.000838559 ----------------- Step 1470000 ----- CPU = 4054.4176 (sec) ---------------- -TotEng = -3339.4517 KinEng = 657.1444 Temp = 303.3830 -PotEng = -3996.5961 E_bond = 0.2360 E_angle = 4.2973 -E_dihed = 0.4966 E_impro = 0.0000 E_vdwl = 779.1076 -E_coul = 14642.0869 E_long = -19422.8206 Press = 300.3121 -Volume = 10836.4863 -SHAKE stats (type/ave/delta) on step 1475000 - 2 1.09006 1.0166e-07 - 4 0.945049 9.99201e-16 - 5 1.00005 4.4393e-06 - 6 109.47 0.000341588 ----------------- Step 1475000 ----- CPU = 4068.3313 (sec) ---------------- -TotEng = -3366.3516 KinEng = 633.4220 Temp = 292.4311 -PotEng = -3999.7735 E_bond = 1.4688 E_angle = 4.3279 -E_dihed = 0.9692 E_impro = 0.0000 E_vdwl = 802.2008 -E_coul = 14615.7397 E_long = -19424.4799 Press = 474.0323 -Volume = 11106.2853 -SHAKE stats (type/ave/delta) on step 1480000 - 2 1.08989 2.34127e-07 - 4 0.944908 0 - 5 0.999904 4.16288e-06 - 6 109.47 0.000370908 ----------------- Step 1480000 ----- CPU = 4082.0777 (sec) ---------------- -TotEng = -3399.8879 KinEng = 645.3006 Temp = 297.9151 -PotEng = -4045.1885 E_bond = 0.3864 E_angle = 7.3025 -E_dihed = 0.2904 E_impro = 0.0000 E_vdwl = 768.2813 -E_coul = 14601.4778 E_long = -19422.9269 Press = -292.4003 -Volume = 10907.7664 -SHAKE stats (type/ave/delta) on step 1485000 - 2 1.09014 1.41997e-06 - 4 0.945123 0 - 5 1.00013 8.84215e-06 - 6 109.47 0.00061118 ----------------- Step 1485000 ----- CPU = 4096.6501 (sec) ---------------- -TotEng = -3345.9457 KinEng = 675.7748 Temp = 311.9841 -PotEng = -4021.7205 E_bond = 0.1441 E_angle = 5.6288 -E_dihed = 0.2913 E_impro = 0.0000 E_vdwl = 758.2072 -E_coul = 14637.1687 E_long = -19423.1606 Press = -529.4823 -Volume = 11035.9372 -SHAKE stats (type/ave/delta) on step 1490000 - 2 1.09003 2.52678e-07 - 4 0.945027 0 - 5 1.00003 3.96428e-06 - 6 109.47 0.000343502 ----------------- Step 1490000 ----- CPU = 4111.1180 (sec) ---------------- -TotEng = -3306.2595 KinEng = 652.8575 Temp = 301.4039 -PotEng = -3959.1169 E_bond = 2.8692 E_angle = 3.4887 -E_dihed = 1.0385 E_impro = 0.0000 E_vdwl = 716.5481 -E_coul = 14737.6558 E_long = -19420.7173 Press = -1113.8010 -Volume = 11124.8410 -SHAKE stats (type/ave/delta) on step 1495000 - 2 1.08988 7.46459e-06 - 4 0.944903 0 - 5 0.999892 1.40627e-05 - 6 109.47 0.00124331 ----------------- Step 1495000 ----- CPU = 4125.7111 (sec) ---------------- -TotEng = -3331.8476 KinEng = 651.9322 Temp = 300.9767 -PotEng = -3983.7798 E_bond = 0.4453 E_angle = 3.4079 -E_dihed = 0.5575 E_impro = 0.0000 E_vdwl = 761.1201 -E_coul = 14669.6643 E_long = -19418.9750 Press = -80.4728 -Volume = 10961.2169 -SHAKE stats (type/ave/delta) on step 1500000 - 2 1.09012 3.03934e-07 - 4 0.945104 1.66533e-15 - 5 1.00011 4.22787e-06 - 6 109.47 0.000357566 ----------------- Step 1500000 ----- CPU = 4140.4094 (sec) ---------------- -TotEng = -3326.4627 KinEng = 630.9800 Temp = 291.3037 -PotEng = -3957.4428 E_bond = 0.2921 E_angle = 5.3062 -E_dihed = 0.3818 E_impro = 0.0000 E_vdwl = 731.7236 -E_coul = 14730.1360 E_long = -19425.2826 Press = -254.2297 -Volume = 10788.1875 -SHAKE stats (type/ave/delta) on step 1505000 - 2 1.09003 2.93033e-06 - 4 0.945022 0 - 5 1.00002 1.8263e-05 - 6 109.47 0.00151647 ----------------- Step 1505000 ----- CPU = 4153.3335 (sec) ---------------- -TotEng = -3329.3232 KinEng = 684.9327 Temp = 316.2120 -PotEng = -4014.2559 E_bond = 0.2128 E_angle = 3.8322 -E_dihed = 1.2757 E_impro = 0.0000 E_vdwl = 727.0964 -E_coul = 14678.0128 E_long = -19424.6858 Press = -331.0808 -Volume = 10695.1301 -SHAKE stats (type/ave/delta) on step 1510000 - 2 1.09011 6.39669e-07 - 4 0.945099 0 - 5 1.00011 5.55767e-06 - 6 109.47 0.00052773 ----------------- Step 1510000 ----- CPU = 4165.9761 (sec) ---------------- -TotEng = -3335.4428 KinEng = 617.0166 Temp = 284.8573 -PotEng = -3952.4594 E_bond = 0.0484 E_angle = 4.2243 -E_dihed = 0.2328 E_impro = 0.0000 E_vdwl = 726.2381 -E_coul = 14740.4158 E_long = -19423.6188 Press = -669.3301 -Volume = 10987.4248 -SHAKE stats (type/ave/delta) on step 1515000 - 2 1.0899 3.03028e-06 - 4 0.944917 0 - 5 0.999913 8.44469e-06 - 6 109.47 0.000752579 ----------------- Step 1515000 ----- CPU = 4178.6876 (sec) ---------------- -TotEng = -3320.5339 KinEng = 638.1938 Temp = 294.6341 -PotEng = -3958.7277 E_bond = 1.0628 E_angle = 3.2433 -E_dihed = 0.1510 E_impro = 0.0000 E_vdwl = 733.3177 -E_coul = 14728.3291 E_long = -19424.8316 Press = -490.9813 -Volume = 11092.4672 -SHAKE stats (type/ave/delta) on step 1520000 - 2 1.09016 1.7668e-06 - 4 0.945133 0 - 5 1.00014 1.45553e-05 - 6 109.47 0.00136793 ----------------- Step 1520000 ----- CPU = 4191.2905 (sec) ---------------- -TotEng = -3378.9114 KinEng = 639.4205 Temp = 295.2004 -PotEng = -4018.3319 E_bond = 0.2778 E_angle = 4.2309 -E_dihed = 0.4538 E_impro = 0.0000 E_vdwl = 722.4247 -E_coul = 14680.9436 E_long = -19426.6625 Press = -968.3728 -Volume = 10780.2407 -SHAKE stats (type/ave/delta) on step 1525000 - 2 1.09017 2.08952e-07 - 4 0.945146 0 - 5 1.00016 5.65889e-06 - 6 109.47 0.000467376 ----------------- Step 1525000 ----- CPU = 4204.0619 (sec) ---------------- -TotEng = -3394.9320 KinEng = 647.0357 Temp = 298.7161 -PotEng = -4041.9677 E_bond = 0.9259 E_angle = 4.2362 -E_dihed = 0.8410 E_impro = 0.0000 E_vdwl = 745.2512 -E_coul = 14633.1228 E_long = -19426.3448 Press = -1081.6630 -Volume = 11014.2699 -SHAKE stats (type/ave/delta) on step 1530000 - 2 1.09008 5.5258e-07 - 4 0.945066 0 - 5 1.00007 5.17836e-06 - 6 109.47 0.000424561 ----------------- Step 1530000 ----- CPU = 4217.8180 (sec) ---------------- -TotEng = -3338.8609 KinEng = 633.9562 Temp = 292.6778 -PotEng = -3972.8171 E_bond = 0.0137 E_angle = 4.2437 -E_dihed = 0.0778 E_impro = 0.0000 E_vdwl = 791.8415 -E_coul = 14653.4372 E_long = -19422.4311 Press = 833.5530 -Volume = 10955.2223 -SHAKE stats (type/ave/delta) on step 1535000 - 2 1.09005 5.31211e-07 - 4 0.945047 0 - 5 1.00005 5.66601e-06 - 6 109.47 0.000529371 ----------------- Step 1535000 ----- CPU = 4231.3695 (sec) ---------------- -TotEng = -3377.8168 KinEng = 656.1547 Temp = 302.9261 -PotEng = -4033.9715 E_bond = 0.3479 E_angle = 1.9234 -E_dihed = 1.3203 E_impro = 0.0000 E_vdwl = 730.1247 -E_coul = 14656.6409 E_long = -19424.3286 Press = -1064.0691 -Volume = 10968.3715 -SHAKE stats (type/ave/delta) on step 1540000 - 2 1.09003 3.00438e-06 - 4 0.945027 0 - 5 1.00003 1.0715e-05 - 6 109.47 0.00057993 ----------------- Step 1540000 ----- CPU = 4245.4770 (sec) ---------------- -TotEng = -3319.7068 KinEng = 662.0207 Temp = 305.6343 -PotEng = -3981.7275 E_bond = 0.2921 E_angle = 1.3490 -E_dihed = 0.0677 E_impro = 0.0000 E_vdwl = 784.7702 -E_coul = 14656.8547 E_long = -19425.0611 Press = 515.9745 -Volume = 10975.4845 -SHAKE stats (type/ave/delta) on step 1545000 - 2 1.0899 8.7428e-07 - 4 0.944911 0 - 5 0.999907 5.04828e-06 - 6 109.47 0.000463629 ----------------- Step 1545000 ----- CPU = 4259.2743 (sec) ---------------- -TotEng = -3307.1965 KinEng = 667.1791 Temp = 308.0157 -PotEng = -3974.3756 E_bond = 0.5090 E_angle = 2.0742 -E_dihed = 0.2963 E_impro = 0.0000 E_vdwl = 745.2632 -E_coul = 14703.2640 E_long = -19425.7824 Press = -219.4110 -Volume = 10931.3061 -SHAKE stats (type/ave/delta) on step 1550000 - 2 1.08999 1.42825e-06 - 4 0.944991 0 - 5 0.99999 1.14489e-05 - 6 109.47 0.00123503 ----------------- Step 1550000 ----- CPU = 4272.9096 (sec) ---------------- -TotEng = -3369.6640 KinEng = 646.3768 Temp = 298.4119 -PotEng = -4016.0407 E_bond = 0.1481 E_angle = 1.7028 -E_dihed = 0.3614 E_impro = 0.0000 E_vdwl = 770.9652 -E_coul = 14636.1258 E_long = -19425.3440 Press = -277.6272 -Volume = 11089.4652 -SHAKE stats (type/ave/delta) on step 1555000 - 2 1.0899 2.55028e-06 - 4 0.944909 9.99201e-16 - 5 0.999906 7.84756e-06 - 6 109.47 0.000859677 ----------------- Step 1555000 ----- CPU = 4286.4316 (sec) ---------------- -TotEng = -3380.4045 KinEng = 618.3968 Temp = 285.4945 -PotEng = -3998.8013 E_bond = 0.7816 E_angle = 2.1901 -E_dihed = 0.2816 E_impro = 0.0000 E_vdwl = 739.5357 -E_coul = 14682.5098 E_long = -19424.1002 Press = -710.2191 -Volume = 11027.6340 -SHAKE stats (type/ave/delta) on step 1560000 - 2 1.09002 1.00097e-06 - 4 0.945016 0 - 5 1.00002 9.32321e-06 - 6 109.47 0.000905792 ----------------- Step 1560000 ----- CPU = 4300.2202 (sec) ---------------- -TotEng = -3352.3314 KinEng = 657.6081 Temp = 303.5971 -PotEng = -4009.9394 E_bond = 0.1658 E_angle = 4.4438 -E_dihed = 0.1122 E_impro = 0.0000 E_vdwl = 799.7240 -E_coul = 14608.8516 E_long = -19423.2369 Press = 478.9348 -Volume = 10900.6092 -SHAKE stats (type/ave/delta) on step 1565000 - 2 1.09004 2.45777e-07 - 4 0.945034 0 - 5 1.00004 3.93927e-06 - 6 109.47 0.000368231 ----------------- Step 1565000 ----- CPU = 4313.8148 (sec) ---------------- -TotEng = -3313.2870 KinEng = 645.2287 Temp = 297.8819 -PotEng = -3958.5157 E_bond = 0.1778 E_angle = 4.2861 -E_dihed = 0.7277 E_impro = 0.0000 E_vdwl = 811.6997 -E_coul = 14644.4696 E_long = -19419.8767 Press = 787.4635 -Volume = 11130.5494 -SHAKE stats (type/ave/delta) on step 1570000 - 2 1.08983 3.12555e-06 - 4 0.944849 0 - 5 0.999842 1.11823e-05 - 6 109.47 0.000778462 ----------------- Step 1570000 ----- CPU = 4327.6120 (sec) ---------------- -TotEng = -3384.4660 KinEng = 652.6503 Temp = 301.3083 -PotEng = -4037.1163 E_bond = 0.0035 E_angle = 1.8158 -E_dihed = 0.2797 E_impro = 0.0000 E_vdwl = 847.3633 -E_coul = 14538.0914 E_long = -19424.6701 Press = 1312.8819 -Volume = 10863.1929 -SHAKE stats (type/ave/delta) on step 1575000 - 2 1.09015 6.66596e-07 - 4 0.94513 0 - 5 1.00014 8.55644e-06 - 6 109.47 0.000849656 ----------------- Step 1575000 ----- CPU = 4341.4380 (sec) ---------------- -TotEng = -3356.0855 KinEng = 627.5951 Temp = 289.7410 -PotEng = -3983.6806 E_bond = 0.0777 E_angle = 2.5966 -E_dihed = 0.0308 E_impro = 0.0000 E_vdwl = 783.5185 -E_coul = 14654.7789 E_long = -19424.6831 Press = 570.5863 -Volume = 10889.3899 -SHAKE stats (type/ave/delta) on step 1580000 - 2 1.09 7.26167e-07 - 4 0.944996 0 - 5 0.999996 5.86997e-06 - 6 109.47 0.000530981 ----------------- Step 1580000 ----- CPU = 4355.2798 (sec) ---------------- -TotEng = -3329.8507 KinEng = 614.3465 Temp = 283.6246 -PotEng = -3944.1972 E_bond = 0.5974 E_angle = 1.3459 -E_dihed = 1.6378 E_impro = 0.0000 E_vdwl = 742.6985 -E_coul = 14733.9143 E_long = -19424.3910 Press = -116.6977 -Volume = 11067.8468 -SHAKE stats (type/ave/delta) on step 1585000 - 2 1.08996 1.38992e-06 - 4 0.944966 0 - 5 0.999966 8.75545e-06 - 6 109.47 0.000653884 ----------------- Step 1585000 ----- CPU = 4368.9250 (sec) ---------------- -TotEng = -3285.1891 KinEng = 661.3145 Temp = 305.3082 -PotEng = -3946.5036 E_bond = 0.0241 E_angle = 1.8353 -E_dihed = 0.2177 E_impro = 0.0000 E_vdwl = 689.9949 -E_coul = 14785.1219 E_long = -19423.6976 Press = -897.2097 -Volume = 10918.9966 -SHAKE stats (type/ave/delta) on step 1590000 - 2 1.08997 1.07447e-06 - 4 0.944971 0 - 5 0.99997 5.86121e-06 - 6 109.47 0.000656354 ----------------- Step 1590000 ----- CPU = 4382.5878 (sec) ---------------- -TotEng = -3306.6975 KinEng = 668.7543 Temp = 308.7429 -PotEng = -3975.4518 E_bond = 0.1021 E_angle = 1.9287 -E_dihed = 0.5499 E_impro = 0.0000 E_vdwl = 741.4548 -E_coul = 14704.2840 E_long = -19423.7712 Press = 54.2582 -Volume = 10880.2801 -SHAKE stats (type/ave/delta) on step 1595000 - 2 1.09004 1.39714e-06 - 4 0.945031 0 - 5 1.00003 1.06074e-05 - 6 109.47 0.000793498 ----------------- Step 1595000 ----- CPU = 4396.1974 (sec) ---------------- -TotEng = -3322.1229 KinEng = 650.5905 Temp = 300.3573 -PotEng = -3972.7135 E_bond = 0.3812 E_angle = 2.0860 -E_dihed = 1.0667 E_impro = 0.0000 E_vdwl = 731.7302 -E_coul = 14715.8447 E_long = -19423.8223 Press = -308.6345 -Volume = 10881.3348 -SHAKE stats (type/ave/delta) on step 1600000 - 2 1.08998 1.85452e-07 - 4 0.944981 0 - 5 0.999981 6.18531e-06 - 6 109.47 0.000493271 ----------------- Step 1600000 ----- CPU = 4409.6542 (sec) ---------------- -TotEng = -3405.7088 KinEng = 630.6617 Temp = 291.1568 -PotEng = -4036.3705 E_bond = 0.9369 E_angle = 3.2365 -E_dihed = 0.4776 E_impro = 0.0000 E_vdwl = 789.0689 -E_coul = 14592.6483 E_long = -19422.7386 Press = 220.6900 -Volume = 10870.8910 -SHAKE stats (type/ave/delta) on step 1605000 - 2 1.09003 7.27262e-07 - 4 0.945022 1.22125e-15 - 5 1.00003 9.45589e-06 - 6 109.47 0.000587259 ----------------- Step 1605000 ----- CPU = 4423.5119 (sec) ---------------- -TotEng = -3301.2073 KinEng = 667.5865 Temp = 308.2038 -PotEng = -3968.7938 E_bond = 0.0154 E_angle = 2.9520 -E_dihed = 0.2746 E_impro = 0.0000 E_vdwl = 798.2245 -E_coul = 14654.9611 E_long = -19425.2214 Press = 942.7813 -Volume = 10984.5573 -SHAKE stats (type/ave/delta) on step 1610000 - 2 1.08999 1.28418e-06 - 4 0.944991 1.66533e-15 - 5 0.999991 5.97581e-06 - 6 109.47 0.000524656 ----------------- Step 1610000 ----- CPU = 4437.3669 (sec) ---------------- -TotEng = -3321.8926 KinEng = 648.5302 Temp = 299.4061 -PotEng = -3970.4228 E_bond = 0.2486 E_angle = 2.7530 -E_dihed = 1.8280 E_impro = 0.0000 E_vdwl = 761.1947 -E_coul = 14687.3686 E_long = -19423.8157 Press = -183.5226 -Volume = 11089.3125 -SHAKE stats (type/ave/delta) on step 1615000 - 2 1.09009 6.86622e-07 - 4 0.945079 0 - 5 1.00008 5.13398e-06 - 6 109.47 0.000668335 ----------------- Step 1615000 ----- CPU = 4451.3477 (sec) ---------------- -TotEng = -3388.4859 KinEng = 629.1330 Temp = 290.4510 -PotEng = -4017.6189 E_bond = 0.2380 E_angle = 3.2585 -E_dihed = 0.8319 E_impro = 0.0000 E_vdwl = 795.5690 -E_coul = 14608.3787 E_long = -19425.8950 Press = 483.9829 -Volume = 10919.1068 -SHAKE stats (type/ave/delta) on step 1620000 - 2 1.08997 1.72836e-06 - 4 0.944979 0 - 5 0.999978 6.79082e-06 - 6 109.47 0.000531498 ----------------- Step 1620000 ----- CPU = 4465.1272 (sec) ---------------- -TotEng = -3342.5248 KinEng = 662.6950 Temp = 305.9456 -PotEng = -4005.2198 E_bond = 0.0661 E_angle = 3.4886 -E_dihed = 0.6447 E_impro = 0.0000 E_vdwl = 746.9009 -E_coul = 14666.8353 E_long = -19423.1553 Press = -176.3257 -Volume = 10850.5618 -SHAKE stats (type/ave/delta) on step 1625000 - 2 1.08991 1.69392e-06 - 4 0.944927 0 - 5 0.999921 8.70084e-06 - 6 109.47 0.00117599 ----------------- Step 1625000 ----- CPU = 4479.0682 (sec) ---------------- -TotEng = -3328.4225 KinEng = 663.9069 Temp = 306.5050 -PotEng = -3992.3294 E_bond = 0.4236 E_angle = 4.2471 -E_dihed = 1.5808 E_impro = 0.0000 E_vdwl = 813.6477 -E_coul = 14608.7410 E_long = -19420.9696 Press = 868.2348 -Volume = 11042.1099 -SHAKE stats (type/ave/delta) on step 1630000 - 2 1.09001 3.23843e-06 - 4 0.945014 0 - 5 1.00001 9.24792e-06 - 6 109.47 0.000736984 ----------------- Step 1630000 ----- CPU = 4492.3313 (sec) ---------------- -TotEng = -3353.6278 KinEng = 662.6691 Temp = 305.9336 -PotEng = -4016.2969 E_bond = 1.1586 E_angle = 3.4410 -E_dihed = 0.4322 E_impro = 0.0000 E_vdwl = 770.1042 -E_coul = 14634.8172 E_long = -19426.2500 Press = 1.8745 -Volume = 10923.6114 -SHAKE stats (type/ave/delta) on step 1635000 - 2 1.08985 1.87157e-06 - 4 0.944874 0 - 5 0.999866 9.03704e-06 - 6 109.47 0.000709247 ----------------- Step 1635000 ----- CPU = 4505.6211 (sec) ---------------- -TotEng = -3315.9856 KinEng = 642.0809 Temp = 296.4287 -PotEng = -3958.0665 E_bond = 0.0523 E_angle = 3.7359 -E_dihed = 2.4714 E_impro = 0.0000 E_vdwl = 743.2278 -E_coul = 14714.0146 E_long = -19421.5685 Press = -2.1637 -Volume = 10881.4355 -SHAKE stats (type/ave/delta) on step 1640000 - 2 1.09008 4.53312e-07 - 4 0.945069 0 - 5 1.00007 4.23301e-06 - 6 109.47 0.00036518 ----------------- Step 1640000 ----- CPU = 4518.4600 (sec) ---------------- -TotEng = -3345.2150 KinEng = 657.7632 Temp = 303.6687 -PotEng = -4002.9781 E_bond = 3.0802 E_angle = 5.2006 -E_dihed = 0.0942 E_impro = 0.0000 E_vdwl = 782.5540 -E_coul = 14629.5084 E_long = -19423.4156 Press = 159.3055 -Volume = 11045.2008 -SHAKE stats (type/ave/delta) on step 1645000 - 2 1.09 1.23307e-06 - 4 0.945003 0 - 5 1 7.38252e-06 - 6 109.47 0.000562349 ----------------- Step 1645000 ----- CPU = 4531.2913 (sec) ---------------- -TotEng = -3342.3244 KinEng = 651.2686 Temp = 300.6704 -PotEng = -3993.5930 E_bond = 1.0052 E_angle = 3.2428 -E_dihed = 0.0989 E_impro = 0.0000 E_vdwl = 809.2690 -E_coul = 14615.2747 E_long = -19422.4836 Press = 987.9462 -Volume = 10884.0583 -SHAKE stats (type/ave/delta) on step 1650000 - 2 1.09001 1.19898e-07 - 4 0.945005 0 - 5 1.00001 3.91427e-06 - 6 109.47 0.000389128 ----------------- Step 1650000 ----- CPU = 4544.2397 (sec) ---------------- -TotEng = -3344.5592 KinEng = 651.7914 Temp = 300.9117 -PotEng = -3996.3506 E_bond = 1.5364 E_angle = 3.0170 -E_dihed = 0.1180 E_impro = 0.0000 E_vdwl = 741.7726 -E_coul = 14681.5669 E_long = -19424.3615 Press = -363.6059 -Volume = 10844.5912 -SHAKE stats (type/ave/delta) on step 1655000 - 2 1.08992 7.20512e-07 - 4 0.944929 0 - 5 0.999925 4.49844e-06 - 6 109.47 0.000424691 ----------------- Step 1655000 ----- CPU = 4557.9940 (sec) ---------------- -TotEng = -3320.7324 KinEng = 662.0336 Temp = 305.6402 -PotEng = -3982.7660 E_bond = 0.6894 E_angle = 5.0640 -E_dihed = 0.8474 E_impro = 0.0000 E_vdwl = 770.9978 -E_coul = 14659.4694 E_long = -19419.8340 Press = -232.1052 -Volume = 11229.4493 -SHAKE stats (type/ave/delta) on step 1660000 - 2 1.08991 1.40422e-06 - 4 0.944924 0 - 5 0.999921 7.63191e-06 - 6 109.47 0.000660562 ----------------- Step 1660000 ----- CPU = 4571.8055 (sec) ---------------- -TotEng = -3354.1815 KinEng = 634.4310 Temp = 292.8969 -PotEng = -3988.6124 E_bond = 0.0027 E_angle = 3.4201 -E_dihed = 0.7607 E_impro = 0.0000 E_vdwl = 785.5252 -E_coul = 14645.4788 E_long = -19423.8000 Press = 802.6000 -Volume = 10817.0694 -SHAKE stats (type/ave/delta) on step 1665000 - 2 1.09005 2.1406e-06 - 4 0.945042 0 - 5 1.00004 1.1582e-05 - 6 109.47 0.000837318 ----------------- Step 1665000 ----- CPU = 4585.6192 (sec) ---------------- -TotEng = -3326.3389 KinEng = 677.4659 Temp = 312.7648 -PotEng = -4003.8047 E_bond = 0.1435 E_angle = 3.8556 -E_dihed = 0.8591 E_impro = 0.0000 E_vdwl = 800.7734 -E_coul = 14612.9462 E_long = -19422.3825 Press = 671.3072 -Volume = 11083.0221 -SHAKE stats (type/ave/delta) on step 1670000 - 2 1.09 5.7028e-07 + 5 0.99997 6.25831e-06 + 6 109.47 0.000500862 +---------------- Step 30000 ----- CPU = 95.4705 (sec) ---------------- +TotEng = -3328.5389 KinEng = 635.0403 Temp = 293.1783 +PotEng = -3963.5792 E_bond = 0.1137 E_angle = 5.3151 +E_dihed = 0.7802 E_impro = 0.0000 E_vdwl = 770.6840 +E_coul = 14768.6674 E_long = -19509.1395 Press = -23.5172 +Volume = 11283.1327 +SHAKE stats (type/ave/delta) on step 35000 + 2 1.09005 6.61995e-07 + 4 0.945039 0 + 5 1.00004 4.25046e-06 + 6 109.47 0.000356489 +---------------- Step 35000 ----- CPU = 112.2878 (sec) ---------------- +TotEng = -3368.4411 KinEng = 649.6135 Temp = 299.9062 +PotEng = -4018.0546 E_bond = 1.1349 E_angle = 3.6812 +E_dihed = 0.1828 E_impro = 0.0000 E_vdwl = 787.3432 +E_coul = 14701.5667 E_long = -19511.9634 Press = 257.7123 +Volume = 10988.2184 +SHAKE stats (type/ave/delta) on step 40000 + 2 1.09001 3.49842e-06 4 0.945004 0 - 5 1 3.77029e-06 - 6 109.47 0.00039741 ----------------- Step 1670000 ----- CPU = 4599.4651 (sec) ---------------- -TotEng = -3324.6591 KinEng = 669.2783 Temp = 308.9848 -PotEng = -3993.9374 E_bond = 0.5175 E_angle = 4.0028 -E_dihed = 0.6516 E_impro = 0.0000 E_vdwl = 810.5100 -E_coul = 14613.9132 E_long = -19423.5324 Press = 931.4042 -Volume = 10809.1894 -SHAKE stats (type/ave/delta) on step 1675000 - 2 1.09 1.26687e-07 - 4 0.944998 0 - 5 0.999998 4.26525e-06 - 6 109.47 0.000385258 ----------------- Step 1675000 ----- CPU = 4612.9339 (sec) ---------------- -TotEng = -3380.4012 KinEng = 642.5301 Temp = 296.6361 -PotEng = -4022.9313 E_bond = 1.6971 E_angle = 3.9903 -E_dihed = 1.4279 E_impro = 0.0000 E_vdwl = 770.7331 -E_coul = 14623.7068 E_long = -19424.4866 Press = -149.5230 -Volume = 11069.5372 -SHAKE stats (type/ave/delta) on step 1680000 - 2 1.09002 1.9294e-06 - 4 0.945022 0 - 5 1.00002 6.64072e-06 - 6 109.47 0.00063697 ----------------- Step 1680000 ----- CPU = 4626.6400 (sec) ---------------- -TotEng = -3357.2026 KinEng = 669.6290 Temp = 309.1468 -PotEng = -4026.8316 E_bond = 1.0053 E_angle = 3.3974 -E_dihed = 0.8464 E_impro = 0.0000 E_vdwl = 775.7278 -E_coul = 14616.0927 E_long = -19423.9012 Press = -10.2978 -Volume = 10968.5153 -SHAKE stats (type/ave/delta) on step 1685000 - 2 1.09005 9.64167e-07 - 4 0.945045 0 - 5 1.00005 1.47659e-05 - 6 109.47 0.00104346 ----------------- Step 1685000 ----- CPU = 4640.3803 (sec) ---------------- -TotEng = -3300.9845 KinEng = 677.2561 Temp = 312.6680 -PotEng = -3978.2406 E_bond = 0.5485 E_angle = 5.1941 -E_dihed = 1.3875 E_impro = 0.0000 E_vdwl = 793.7637 -E_coul = 14644.9787 E_long = -19424.1132 Press = 608.2415 -Volume = 10935.3226 -SHAKE stats (type/ave/delta) on step 1690000 - 2 1.08985 3.23583e-07 - 4 0.944871 0 - 5 0.999864 3.78945e-06 - 6 109.47 0.000381951 ----------------- Step 1690000 ----- CPU = 4654.4415 (sec) ---------------- -TotEng = -3377.2569 KinEng = 630.9644 Temp = 291.2965 -PotEng = -4008.2213 E_bond = 0.3694 E_angle = 7.6102 -E_dihed = 0.3477 E_impro = 0.0000 E_vdwl = 762.7124 -E_coul = 14645.9854 E_long = -19425.2464 Press = -324.5771 -Volume = 10991.0751 -SHAKE stats (type/ave/delta) on step 1695000 - 2 1.08998 1.20049e-06 - 4 0.944983 0 - 5 0.999983 6.42098e-06 - 6 109.47 0.000451347 ----------------- Step 1695000 ----- CPU = 4668.1444 (sec) ---------------- -TotEng = -3364.5342 KinEng = 660.4231 Temp = 304.8967 -PotEng = -4024.9573 E_bond = 0.2922 E_angle = 2.0807 -E_dihed = 0.4584 E_impro = 0.0000 E_vdwl = 837.3717 -E_coul = 14558.7208 E_long = -19423.8812 Press = 1125.7442 -Volume = 10967.7850 -SHAKE stats (type/ave/delta) on step 1700000 - 2 1.0901 9.80601e-07 - 4 0.945084 0 - 5 1.00009 4.89643e-06 - 6 109.47 0.00051509 ----------------- Step 1700000 ----- CPU = 4681.7924 (sec) ---------------- -TotEng = -3413.6527 KinEng = 648.5813 Temp = 299.4297 -PotEng = -4062.2341 E_bond = 0.8301 E_angle = 3.5097 -E_dihed = 0.3080 E_impro = 0.0000 E_vdwl = 725.0085 -E_coul = 14633.5697 E_long = -19425.4600 Press = -1638.4769 -Volume = 11114.1008 -SHAKE stats (type/ave/delta) on step 1705000 - 2 1.09013 1.61297e-07 - 4 0.945113 6.66134e-16 - 5 1.00012 3.65963e-06 - 6 109.47 0.000374485 ----------------- Step 1705000 ----- CPU = 4695.5420 (sec) ---------------- -TotEng = -3411.3522 KinEng = 641.7079 Temp = 296.2565 -PotEng = -4053.0601 E_bond = 0.0676 E_angle = 1.9833 -E_dihed = 1.3000 E_impro = 0.0000 E_vdwl = 792.3421 -E_coul = 14575.0042 E_long = -19423.7573 Press = -138.3245 -Volume = 11089.8617 -SHAKE stats (type/ave/delta) on step 1710000 - 2 1.08998 1.40001e-06 - 4 0.944984 0 - 5 0.999984 6.89909e-06 - 6 109.47 0.000590941 ----------------- Step 1710000 ----- CPU = 4709.1396 (sec) ---------------- -TotEng = -3338.6367 KinEng = 670.4554 Temp = 309.5283 -PotEng = -4009.0921 E_bond = 0.3822 E_angle = 2.6531 -E_dihed = 0.1714 E_impro = 0.0000 E_vdwl = 778.1952 -E_coul = 14633.5969 E_long = -19424.0910 Press = 414.5702 -Volume = 10813.2339 -SHAKE stats (type/ave/delta) on step 1715000 - 2 1.08988 8.28622e-08 - 4 0.944899 0 - 5 0.999894 3.78172e-06 - 6 109.47 0.00036745 ----------------- Step 1715000 ----- CPU = 4723.3287 (sec) ---------------- -TotEng = -3371.3053 KinEng = 631.5955 Temp = 291.5879 -PotEng = -4002.9007 E_bond = 0.7450 E_angle = 3.3350 -E_dihed = 0.2146 E_impro = 0.0000 E_vdwl = 797.7980 -E_coul = 14618.3483 E_long = -19423.3416 Press = 602.9267 -Volume = 10873.4605 -SHAKE stats (type/ave/delta) on step 1720000 - 2 1.08994 9.52324e-07 - 4 0.944951 0 - 5 0.999949 5.28499e-06 - 6 109.47 0.000542634 ----------------- Step 1720000 ----- CPU = 4737.2821 (sec) ---------------- -TotEng = -3348.6155 KinEng = 635.2623 Temp = 293.2807 -PotEng = -3983.8777 E_bond = 1.9918 E_angle = 2.4661 -E_dihed = 0.2241 E_impro = 0.0000 E_vdwl = 717.7339 -E_coul = 14716.8482 E_long = -19423.1418 Press = -1196.6879 -Volume = 10996.4184 -SHAKE stats (type/ave/delta) on step 1725000 - 2 1.08998 1.17343e-06 - 4 0.94498 0 - 5 0.999979 4.73332e-06 - 6 109.47 0.000454632 ----------------- Step 1725000 ----- CPU = 4751.0909 (sec) ---------------- -TotEng = -3325.7428 KinEng = 645.7429 Temp = 298.1193 -PotEng = -3971.4857 E_bond = 0.1921 E_angle = 3.1318 -E_dihed = 1.2255 E_impro = 0.0000 E_vdwl = 828.3221 -E_coul = 14617.8328 E_long = -19422.1900 Press = 1299.3378 -Volume = 11023.0768 -SHAKE stats (type/ave/delta) on step 1730000 - 2 1.09004 1.76437e-06 - 4 0.945032 0 - 5 1.00003 9.52988e-06 - 6 109.47 0.000695182 ----------------- Step 1730000 ----- CPU = 4764.7391 (sec) ---------------- -TotEng = -3396.8871 KinEng = 628.3915 Temp = 290.1087 -PotEng = -4025.2786 E_bond = 0.3411 E_angle = 5.1563 -E_dihed = 0.1297 E_impro = 0.0000 E_vdwl = 775.4209 -E_coul = 14615.9198 E_long = -19422.2464 Press = 110.3904 -Volume = 10824.9632 -SHAKE stats (type/ave/delta) on step 1735000 - 2 1.09007 1.17863e-06 - 4 0.945064 0 - 5 1.00007 6.07462e-06 - 6 109.47 0.000644266 ----------------- Step 1735000 ----- CPU = 4778.5888 (sec) ---------------- -TotEng = -3395.0846 KinEng = 636.6833 Temp = 293.9368 -PotEng = -4031.7679 E_bond = 0.6376 E_angle = 3.6824 -E_dihed = 1.5842 E_impro = 0.0000 E_vdwl = 721.8336 -E_coul = 14667.9380 E_long = -19427.4436 Press = -1120.9641 -Volume = 10985.2461 -SHAKE stats (type/ave/delta) on step 1740000 - 2 1.09 1.73457e-06 - 4 0.944998 0 - 5 0.999998 3.97648e-06 - 6 109.47 0.000407007 ----------------- Step 1740000 ----- CPU = 4792.1060 (sec) ---------------- -TotEng = -3446.9546 KinEng = 644.6938 Temp = 297.6350 -PotEng = -4091.6484 E_bond = 0.0776 E_angle = 1.7955 -E_dihed = 0.0255 E_impro = 0.0000 E_vdwl = 817.1342 -E_coul = 14513.9020 E_long = -19424.5832 Press = 99.8535 -Volume = 11027.3589 -SHAKE stats (type/ave/delta) on step 1745000 - 2 1.09004 2.20834e-06 - 4 0.945033 0 - 5 1.00004 6.84839e-06 - 6 109.47 0.000624371 ----------------- Step 1745000 ----- CPU = 4805.8709 (sec) ---------------- -TotEng = -3366.8823 KinEng = 636.5286 Temp = 293.8653 -PotEng = -4003.4108 E_bond = 0.5212 E_angle = 4.0616 -E_dihed = 0.5125 E_impro = 0.0000 E_vdwl = 792.4229 -E_coul = 14624.0132 E_long = -19424.9422 Press = 759.0021 -Volume = 10728.3616 -SHAKE stats (type/ave/delta) on step 1750000 - 2 1.09013 2.01187e-06 - 4 0.945109 0 - 5 1.00012 9.84053e-06 - 6 109.47 0.000755846 ----------------- Step 1750000 ----- CPU = 4819.4226 (sec) ---------------- -TotEng = -3343.2289 KinEng = 642.9029 Temp = 296.8082 -PotEng = -3986.1319 E_bond = 0.7604 E_angle = 4.1722 -E_dihed = 0.1279 E_impro = 0.0000 E_vdwl = 732.5107 -E_coul = 14700.9316 E_long = -19424.6347 Press = -1010.0890 -Volume = 11197.8533 -SHAKE stats (type/ave/delta) on step 1755000 - 2 1.09008 3.26562e-06 - 4 0.945074 0 - 5 1.00008 5.00793e-06 - 6 109.47 0.000555308 ----------------- Step 1755000 ----- CPU = 4831.9020 (sec) ---------------- -TotEng = -3295.0836 KinEng = 678.8415 Temp = 313.3999 -PotEng = -3973.9251 E_bond = 0.8248 E_angle = 2.3172 -E_dihed = 0.2251 E_impro = 0.0000 E_vdwl = 746.4687 -E_coul = 14700.1001 E_long = -19423.8610 Press = -171.4934 -Volume = 10956.1801 -SHAKE stats (type/ave/delta) on step 1760000 - 2 1.08998 6.89454e-07 - 4 0.944981 0 - 5 0.999981 4.91211e-06 - 6 109.47 0.000401735 ----------------- Step 1760000 ----- CPU = 4844.7025 (sec) ---------------- -TotEng = -3429.8014 KinEng = 639.0106 Temp = 295.0112 -PotEng = -4068.8119 E_bond = 0.3784 E_angle = 4.1404 -E_dihed = 0.0754 E_impro = 0.0000 E_vdwl = 821.0380 -E_coul = 14530.8296 E_long = -19425.2738 Press = 120.7393 -Volume = 11270.6704 -SHAKE stats (type/ave/delta) on step 1765000 - 2 1.08988 9.33068e-07 - 4 0.944897 0 - 5 0.999889 9.49915e-06 - 6 109.47 0.000722065 ----------------- Step 1765000 ----- CPU = 4857.1321 (sec) ---------------- -TotEng = -3377.4739 KinEng = 654.5577 Temp = 302.1888 -PotEng = -4032.0316 E_bond = 0.0846 E_angle = 3.9185 -E_dihed = 1.1446 E_impro = 0.0000 E_vdwl = 797.8101 -E_coul = 14589.6494 E_long = -19424.6388 Press = 216.0257 -Volume = 11008.0116 -SHAKE stats (type/ave/delta) on step 1770000 - 2 1.09015 1.86079e-06 - 4 0.945127 0 - 5 1.00013 9.10823e-06 - 6 109.47 0.00062995 ----------------- Step 1770000 ----- CPU = 4869.8291 (sec) ---------------- -TotEng = -3371.5963 KinEng = 635.8668 Temp = 293.5598 -PotEng = -4007.4631 E_bond = 0.7875 E_angle = 4.3092 -E_dihed = 0.9670 E_impro = 0.0000 E_vdwl = 791.6864 -E_coul = 14614.0039 E_long = -19419.2170 Press = 493.2137 -Volume = 10696.7186 -SHAKE stats (type/ave/delta) on step 1775000 - 2 1.0899 4.06799e-06 - 4 0.944913 0 - 5 0.99991 1.26675e-05 - 6 109.47 0.00107963 ----------------- Step 1775000 ----- CPU = 4882.5499 (sec) ---------------- -TotEng = -3400.2674 KinEng = 634.7244 Temp = 293.0324 -PotEng = -4034.9918 E_bond = 0.2572 E_angle = 3.2459 -E_dihed = 0.1677 E_impro = 0.0000 E_vdwl = 764.4450 -E_coul = 14619.4360 E_long = -19422.5436 Press = -591.6738 -Volume = 11028.9282 -SHAKE stats (type/ave/delta) on step 1780000 - 2 1.08999 2.43987e-06 - 4 0.944989 0 - 5 0.999989 1.14974e-05 - 6 109.47 0.000726535 ----------------- Step 1780000 ----- CPU = 4896.4617 (sec) ---------------- -TotEng = -3304.6744 KinEng = 665.2841 Temp = 307.1409 -PotEng = -3969.9585 E_bond = 0.0560 E_angle = 3.3749 -E_dihed = 0.1365 E_impro = 0.0000 E_vdwl = 773.0233 -E_coul = 14674.5874 E_long = -19421.1366 Press = 757.1039 -Volume = 10772.9767 -SHAKE stats (type/ave/delta) on step 1785000 - 2 1.09006 4.50452e-06 - 4 0.945052 8.88178e-16 - 5 1.00006 1.00248e-05 - 6 109.47 0.000797393 ----------------- Step 1785000 ----- CPU = 4910.2837 (sec) ---------------- -TotEng = -3388.0129 KinEng = 612.5880 Temp = 282.8127 -PotEng = -4000.6009 E_bond = 0.1305 E_angle = 1.7053 -E_dihed = 2.1581 E_impro = 0.0000 E_vdwl = 759.0635 -E_coul = 14662.4030 E_long = -19426.0612 Press = -47.5289 -Volume = 10855.4150 -SHAKE stats (type/ave/delta) on step 1790000 - 2 1.0899 3.43757e-06 - 4 0.944915 0 - 5 0.999909 1.44646e-05 - 6 109.47 0.00169181 ----------------- Step 1790000 ----- CPU = 4924.3338 (sec) ---------------- -TotEng = -3371.5276 KinEng = 641.7995 Temp = 296.2988 -PotEng = -4013.3272 E_bond = 0.4474 E_angle = 3.7427 -E_dihed = 0.6002 E_impro = 0.0000 E_vdwl = 718.0630 -E_coul = 14686.6048 E_long = -19422.7853 Press = -1413.8311 -Volume = 11175.6232 -SHAKE stats (type/ave/delta) on step 1795000 - 2 1.08998 5.16287e-07 - 4 0.944979 0 - 5 0.999978 4.21308e-06 - 6 109.47 0.000407014 ----------------- Step 1795000 ----- CPU = 4938.5538 (sec) ---------------- -TotEng = -3339.4477 KinEng = 637.9465 Temp = 294.5199 -PotEng = -3977.3942 E_bond = 0.3275 E_angle = 3.1501 -E_dihed = 0.4900 E_impro = 0.0000 E_vdwl = 795.6093 -E_coul = 14644.6989 E_long = -19421.6700 Press = 711.0009 -Volume = 10942.9380 -SHAKE stats (type/ave/delta) on step 1800000 - 2 1.08993 2.98208e-06 - 4 0.944936 0 - 5 0.999933 6.4842e-06 - 6 109.47 0.000596401 ----------------- Step 1800000 ----- CPU = 4952.8997 (sec) ---------------- -TotEng = -3332.9701 KinEng = 660.8490 Temp = 305.0933 -PotEng = -3993.8191 E_bond = 1.0064 E_angle = 1.1273 -E_dihed = 0.2463 E_impro = 0.0000 E_vdwl = 740.0449 -E_coul = 14684.9093 E_long = -19421.1534 Press = -390.5225 -Volume = 11038.9901 -SHAKE stats (type/ave/delta) on step 1805000 - 2 1.08998 3.10331e-07 - 4 0.944984 0 - 5 0.999983 3.89643e-06 - 6 109.47 0.000417924 ----------------- Step 1805000 ----- CPU = 4966.6849 (sec) ---------------- -TotEng = -3338.9609 KinEng = 697.2322 Temp = 321.8903 -PotEng = -4036.1930 E_bond = 0.2217 E_angle = 5.0925 -E_dihed = 1.1477 E_impro = 0.0000 E_vdwl = 804.6467 -E_coul = 14575.0315 E_long = -19422.3331 Press = 448.5528 -Volume = 10833.0773 -SHAKE stats (type/ave/delta) on step 1810000 - 2 1.09002 1.10178e-06 + 5 1.00001 1.45157e-05 + 6 109.47 0.000787296 +---------------- Step 40000 ----- CPU = 129.1415 (sec) ---------------- +TotEng = -3364.5836 KinEng = 658.3412 Temp = 303.9355 +PotEng = -4022.9247 E_bond = 0.5020 E_angle = 3.7303 +E_dihed = 1.4728 E_impro = 0.0000 E_vdwl = 778.2012 +E_coul = 14705.7570 E_long = -19512.5882 Press = 533.1673 +Volume = 10677.3422 +SHAKE stats (type/ave/delta) on step 45000 + 2 1.09002 1.30825e-06 4 0.94502 0 - 5 1.00002 6.38562e-06 - 6 109.47 0.000677187 ----------------- Step 1810000 ----- CPU = 4980.4186 (sec) ---------------- -TotEng = -3352.9420 KinEng = 648.0859 Temp = 299.2010 -PotEng = -4001.0280 E_bond = 0.9607 E_angle = 4.6365 -E_dihed = 0.5792 E_impro = 0.0000 E_vdwl = 759.9815 -E_coul = 14657.2892 E_long = -19424.4751 Press = -232.8920 -Volume = 10956.3822 -SHAKE stats (type/ave/delta) on step 1815000 - 2 1.09002 5.52064e-07 - 4 0.945022 0 - 5 1.00002 3.80324e-06 - 6 109.47 0.000402585 ----------------- Step 1815000 ----- CPU = 4994.0047 (sec) ---------------- -TotEng = -3362.5157 KinEng = 627.4097 Temp = 289.6555 -PotEng = -3989.9255 E_bond = 2.0915 E_angle = 4.5698 -E_dihed = 0.0949 E_impro = 0.0000 E_vdwl = 753.5502 -E_coul = 14672.3246 E_long = -19422.5564 Press = -923.9589 -Volume = 11281.8652 -SHAKE stats (type/ave/delta) on step 1820000 - 2 1.08999 8.96597e-07 - 4 0.944993 0 - 5 0.999992 5.05561e-06 - 6 109.47 0.000468393 ----------------- Step 1820000 ----- CPU = 5007.4034 (sec) ---------------- -TotEng = -3349.6202 KinEng = 638.7868 Temp = 294.9079 -PotEng = -3988.4070 E_bond = 0.4631 E_angle = 6.2081 -E_dihed = 0.6769 E_impro = 0.0000 E_vdwl = 772.7363 -E_coul = 14658.3520 E_long = -19426.8434 Press = 88.7150 -Volume = 10829.3780 -SHAKE stats (type/ave/delta) on step 1825000 - 2 1.08997 5.34059e-07 - 4 0.944972 0 - 5 0.999972 5.76131e-06 - 6 109.47 0.000498426 ----------------- Step 1825000 ----- CPU = 5021.5515 (sec) ---------------- -TotEng = -3376.2193 KinEng = 636.5310 Temp = 293.8665 -PotEng = -4012.7503 E_bond = 0.0560 E_angle = 4.8036 -E_dihed = 3.0690 E_impro = 0.0000 E_vdwl = 791.5184 -E_coul = 14610.9242 E_long = -19423.1214 Press = 184.5119 -Volume = 10966.7497 -SHAKE stats (type/ave/delta) on step 1830000 - 2 1.08993 5.70478e-06 - 4 0.944943 0 - 5 0.999938 7.15783e-06 - 6 109.47 0.00058598 ----------------- Step 1830000 ----- CPU = 5036.0259 (sec) ---------------- -TotEng = -3320.6317 KinEng = 662.3484 Temp = 305.7855 -PotEng = -3982.9801 E_bond = 0.9874 E_angle = 3.7553 -E_dihed = 0.8931 E_impro = 0.0000 E_vdwl = 802.1338 -E_coul = 14631.9278 E_long = -19422.6776 Press = 951.1255 -Volume = 11053.8589 -SHAKE stats (type/ave/delta) on step 1835000 - 2 1.08993 2.30438e-06 - 4 0.944942 0 - 5 0.999939 1.05839e-05 - 6 109.47 0.000837426 ----------------- Step 1835000 ----- CPU = 5050.1258 (sec) ---------------- -TotEng = -3341.6892 KinEng = 658.5508 Temp = 304.0323 -PotEng = -4000.2400 E_bond = 0.2857 E_angle = 7.5793 -E_dihed = 0.7974 E_impro = 0.0000 E_vdwl = 822.7000 -E_coul = 14591.1004 E_long = -19422.7028 Press = 1225.8156 -Volume = 10731.1644 -SHAKE stats (type/ave/delta) on step 1840000 - 2 1.09 3.96389e-06 - 4 0.945001 0 - 5 1 7.65897e-06 - 6 109.47 0.000732716 ----------------- Step 1840000 ----- CPU = 5063.8271 (sec) ---------------- -TotEng = -3285.9300 KinEng = 680.4256 Temp = 314.1312 -PotEng = -3966.3556 E_bond = 0.1598 E_angle = 7.4838 -E_dihed = 0.4599 E_impro = 0.0000 E_vdwl = 739.5167 -E_coul = 14706.7392 E_long = -19420.7149 Press = -446.3222 -Volume = 11021.9521 -SHAKE stats (type/ave/delta) on step 1845000 - 2 1.08992 1.02723e-06 - 4 0.944928 0 - 5 0.999925 5.03168e-06 - 6 109.47 0.000495268 ----------------- Step 1845000 ----- CPU = 5077.5549 (sec) ---------------- -TotEng = -3388.7881 KinEng = 641.9259 Temp = 296.3571 -PotEng = -4030.7140 E_bond = 0.6237 E_angle = 4.5380 -E_dihed = 0.1504 E_impro = 0.0000 E_vdwl = 781.4400 -E_coul = 14608.4198 E_long = -19425.8860 Press = -78.1860 -Volume = 11007.9806 -SHAKE stats (type/ave/delta) on step 1850000 - 2 1.09007 4.884e-06 - 4 0.945056 0 - 5 1.00006 1.38875e-05 - 6 109.47 0.00118625 ----------------- Step 1850000 ----- CPU = 5091.0770 (sec) ---------------- -TotEng = -3307.1207 KinEng = 677.0276 Temp = 312.5625 -PotEng = -3984.1483 E_bond = 0.0025 E_angle = 5.8550 -E_dihed = 0.9541 E_impro = 0.0000 E_vdwl = 698.5980 -E_coul = 14735.1586 E_long = -19424.7165 Press = -1290.5841 -Volume = 10990.1444 -SHAKE stats (type/ave/delta) on step 1855000 - 2 1.09002 7.36901e-07 - 4 0.945014 0 - 5 1.00002 5.26151e-06 - 6 109.47 0.000410822 ----------------- Step 1855000 ----- CPU = 5104.5769 (sec) ---------------- -TotEng = -3327.3049 KinEng = 610.1614 Temp = 281.6924 -PotEng = -3937.4663 E_bond = 0.8799 E_angle = 5.9500 -E_dihed = 1.2356 E_impro = 0.0000 E_vdwl = 690.7662 -E_coul = 14788.9480 E_long = -19425.2460 Press = -1370.0468 -Volume = 11284.9312 -SHAKE stats (type/ave/delta) on step 1860000 - 2 1.09005 2.18777e-07 - 4 0.945043 0 - 5 1.00005 4.01706e-06 - 6 109.47 0.000378364 ----------------- Step 1860000 ----- CPU = 5118.2606 (sec) ---------------- -TotEng = -3289.4396 KinEng = 669.1160 Temp = 308.9100 -PotEng = -3958.5556 E_bond = 0.5322 E_angle = 3.5558 -E_dihed = 1.4057 E_impro = 0.0000 E_vdwl = 731.9649 -E_coul = 14726.7685 E_long = -19422.7828 Press = -418.0287 -Volume = 11023.4367 -SHAKE stats (type/ave/delta) on step 1865000 - 2 1.09004 2.13907e-06 - 4 0.945033 0 - 5 1.00003 1.07812e-05 - 6 109.47 0.000965064 ----------------- Step 1865000 ----- CPU = 5131.6190 (sec) ---------------- -TotEng = -3378.5909 KinEng = 660.4340 Temp = 304.9017 -PotEng = -4039.0249 E_bond = 2.1928 E_angle = 6.9435 -E_dihed = 0.1645 E_impro = 0.0000 E_vdwl = 740.8126 -E_coul = 14634.4531 E_long = -19423.5915 Press = -515.6780 -Volume = 10852.5147 -SHAKE stats (type/ave/delta) on step 1870000 - 2 1.0901 2.09599e-06 - 4 0.945091 0 - 5 1.00009 7.00528e-06 - 6 109.47 0.000563574 ----------------- Step 1870000 ----- CPU = 5145.3294 (sec) ---------------- -TotEng = -3294.0767 KinEng = 660.8521 Temp = 305.0948 -PotEng = -3954.9288 E_bond = 0.2115 E_angle = 2.7224 -E_dihed = 0.8714 E_impro = 0.0000 E_vdwl = 707.8533 -E_coul = 14755.8541 E_long = -19422.4415 Press = -1121.9761 -Volume = 11234.0764 -SHAKE stats (type/ave/delta) on step 1875000 - 2 1.0899 8.92928e-08 - 4 0.94491 0 - 5 0.999906 3.94563e-06 - 6 109.47 0.000385046 ----------------- Step 1875000 ----- CPU = 5158.8140 (sec) ---------------- -TotEng = -3362.0302 KinEng = 666.3050 Temp = 307.6122 -PotEng = -4028.3352 E_bond = 0.1099 E_angle = 5.3746 -E_dihed = 0.0826 E_impro = 0.0000 E_vdwl = 776.1057 -E_coul = 14611.3116 E_long = -19421.3196 Press = -44.9902 -Volume = 10915.4809 -SHAKE stats (type/ave/delta) on step 1880000 - 2 1.08993 1.2841e-06 - 4 0.94494 0 - 5 0.999937 6.81643e-06 - 6 109.47 0.000607359 ----------------- Step 1880000 ----- CPU = 5171.8740 (sec) ---------------- -TotEng = -3348.8034 KinEng = 651.5605 Temp = 300.8051 -PotEng = -4000.3639 E_bond = 2.0243 E_angle = 3.4790 -E_dihed = 0.6586 E_impro = 0.0000 E_vdwl = 722.1367 -E_coul = 14697.2024 E_long = -19425.8650 Press = -1211.5954 -Volume = 11297.3947 -SHAKE stats (type/ave/delta) on step 1885000 - 2 1.09001 1.24497e-06 - 4 0.945012 0 - 5 1.00001 6.03664e-06 - 6 109.47 0.000553929 ----------------- Step 1885000 ----- CPU = 5184.9216 (sec) ---------------- -TotEng = -3422.8706 KinEng = 621.6503 Temp = 286.9965 -PotEng = -4044.5209 E_bond = 1.2914 E_angle = 2.5118 -E_dihed = 0.4490 E_impro = 0.0000 E_vdwl = 808.9533 -E_coul = 14563.5577 E_long = -19421.2841 Press = 412.7113 -Volume = 10933.7155 -SHAKE stats (type/ave/delta) on step 1890000 - 2 1.08991 1.47411e-06 - 4 0.944925 0 - 5 0.999922 6.77883e-06 - 6 109.47 0.000529634 ----------------- Step 1890000 ----- CPU = 5198.0732 (sec) ---------------- -TotEng = -3273.6897 KinEng = 645.3997 Temp = 297.9609 -PotEng = -3919.0894 E_bond = 0.2365 E_angle = 3.2350 -E_dihed = 0.2700 E_impro = 0.0000 E_vdwl = 779.1071 -E_coul = 14719.3276 E_long = -19421.2656 Press = 161.9580 -Volume = 11408.8283 -SHAKE stats (type/ave/delta) on step 1895000 - 2 1.08998 2.80525e-06 - 4 0.944984 0 - 5 0.999985 6.35256e-06 - 6 109.47 0.000628314 ----------------- Step 1895000 ----- CPU = 5210.9574 (sec) ---------------- -TotEng = -3409.7227 KinEng = 603.8376 Temp = 278.7729 -PotEng = -4013.5603 E_bond = 0.9953 E_angle = 2.1969 -E_dihed = 0.9990 E_impro = 0.0000 E_vdwl = 781.9305 -E_coul = 14627.5933 E_long = -19427.2753 Press = -148.1871 -Volume = 11003.8655 -SHAKE stats (type/ave/delta) on step 1900000 - 2 1.08996 6.2215e-07 - 4 0.944964 0 - 5 0.999963 4.56047e-06 - 6 109.47 0.000492872 ----------------- Step 1900000 ----- CPU = 5223.5645 (sec) ---------------- -TotEng = -3304.7092 KinEng = 662.0358 Temp = 305.6412 -PotEng = -3966.7449 E_bond = 0.1910 E_angle = 2.9564 -E_dihed = 0.5640 E_impro = 0.0000 E_vdwl = 721.6377 -E_coul = 14731.5873 E_long = -19423.6814 Press = -776.7063 -Volume = 11034.0912 -SHAKE stats (type/ave/delta) on step 1905000 - 2 1.0901 9.46898e-07 - 4 0.945085 0 - 5 1.00009 4.2982e-06 - 6 109.47 0.000379604 ----------------- Step 1905000 ----- CPU = 5237.6260 (sec) ---------------- -TotEng = -3366.0122 KinEng = 639.7229 Temp = 295.3400 -PotEng = -4005.7351 E_bond = 2.2205 E_angle = 3.3626 -E_dihed = 0.5879 E_impro = 0.0000 E_vdwl = 775.9478 -E_coul = 14633.6955 E_long = -19421.5494 Press = 119.1311 -Volume = 11072.9100 -SHAKE stats (type/ave/delta) on step 1910000 - 2 1.09002 5.95886e-07 - 4 0.945015 0 - 5 1.00002 4.00846e-06 - 6 109.47 0.000443833 ----------------- Step 1910000 ----- CPU = 5251.4286 (sec) ---------------- -TotEng = -3319.9370 KinEng = 645.5841 Temp = 298.0460 -PotEng = -3965.5212 E_bond = 1.4409 E_angle = 4.6373 -E_dihed = 1.3808 E_impro = 0.0000 E_vdwl = 813.8752 -E_coul = 14634.7342 E_long = -19421.5896 Press = 554.9007 -Volume = 11168.4796 -SHAKE stats (type/ave/delta) on step 1915000 - 2 1.09006 4.82187e-06 - 4 0.945056 0 - 5 1.00006 9.05176e-06 - 6 109.47 0.0007569 ----------------- Step 1915000 ----- CPU = 5265.5684 (sec) ---------------- -TotEng = -3290.0137 KinEng = 671.0427 Temp = 309.7994 -PotEng = -3961.0564 E_bond = 0.0919 E_angle = 6.2332 -E_dihed = 0.1689 E_impro = 0.0000 E_vdwl = 770.6510 -E_coul = 14684.3328 E_long = -19422.5343 Press = 208.2657 -Volume = 10990.7730 -SHAKE stats (type/ave/delta) on step 1920000 - 2 1.09009 4.96494e-07 - 4 0.945079 0 - 5 1.00009 5.78421e-06 - 6 109.47 0.000530957 ----------------- Step 1920000 ----- CPU = 5279.7946 (sec) ---------------- -TotEng = -3418.7956 KinEng = 618.2946 Temp = 285.4473 -PotEng = -4037.0901 E_bond = 0.7236 E_angle = 1.9577 -E_dihed = 0.7899 E_impro = 0.0000 E_vdwl = 688.3170 -E_coul = 14695.2039 E_long = -19424.0822 Press = -1646.6395 -Volume = 10934.9676 -SHAKE stats (type/ave/delta) on step 1925000 - 2 1.08991 4.49104e-07 - 4 0.944925 0 - 5 0.999921 3.58044e-06 - 6 109.47 0.000358898 ----------------- Step 1925000 ----- CPU = 5293.9197 (sec) ---------------- -TotEng = -3383.6803 KinEng = 637.1948 Temp = 294.1729 -PotEng = -4020.8751 E_bond = 0.2759 E_angle = 4.3706 -E_dihed = 1.9298 E_impro = 0.0000 E_vdwl = 731.1651 -E_coul = 14666.4646 E_long = -19425.0812 Press = -1146.1448 -Volume = 11017.0393 -SHAKE stats (type/ave/delta) on step 1930000 - 2 1.09008 1.71112e-06 - 4 0.945067 0 - 5 1.00007 6.67831e-06 - 6 109.47 0.00057928 ----------------- Step 1930000 ----- CPU = 5307.5164 (sec) ---------------- -TotEng = -3369.5422 KinEng = 614.9089 Temp = 283.8842 -PotEng = -3984.4511 E_bond = 0.2973 E_angle = 4.5542 -E_dihed = 0.4362 E_impro = 0.0000 E_vdwl = 767.5895 -E_coul = 14664.0924 E_long = -19421.4207 Press = -18.8793 -Volume = 10871.2730 -SHAKE stats (type/ave/delta) on step 1935000 - 2 1.09 2.3853e-06 - 4 0.945004 0 - 5 1 8.06511e-06 - 6 109.47 0.000672762 ----------------- Step 1935000 ----- CPU = 5322.1720 (sec) ---------------- -TotEng = -3381.6029 KinEng = 616.3193 Temp = 284.5354 -PotEng = -3997.9222 E_bond = 0.5289 E_angle = 6.7393 -E_dihed = 0.7146 E_impro = 0.0000 E_vdwl = 728.9273 -E_coul = 14687.6547 E_long = -19422.4871 Press = -424.9622 -Volume = 10756.6054 -SHAKE stats (type/ave/delta) on step 1940000 - 2 1.08995 4.35783e-07 - 4 0.944958 0 - 5 0.999957 4.97426e-06 - 6 109.47 0.000411965 ----------------- Step 1940000 ----- CPU = 5336.3623 (sec) ---------------- -TotEng = -3406.4791 KinEng = 645.3686 Temp = 297.9465 -PotEng = -4051.8477 E_bond = 0.6551 E_angle = 4.2076 -E_dihed = 1.1061 E_impro = 0.0000 E_vdwl = 772.6187 -E_coul = 14593.7602 E_long = -19424.1954 Press = -508.3684 -Volume = 10996.3149 -SHAKE stats (type/ave/delta) on step 1945000 - 2 1.08987 1.48054e-07 - 4 0.944883 0 - 5 0.999877 4.0558e-06 - 6 109.47 0.000378973 ----------------- Step 1945000 ----- CPU = 5351.3914 (sec) ---------------- -TotEng = -3316.7861 KinEng = 639.7143 Temp = 295.3361 -PotEng = -3956.5004 E_bond = 1.3423 E_angle = 5.3290 -E_dihed = 0.3569 E_impro = 0.0000 E_vdwl = 866.1480 -E_coul = 14595.0222 E_long = -19424.6989 Press = 2194.1924 -Volume = 11016.7259 -SHAKE stats (type/ave/delta) on step 1950000 - 2 1.09011 8.28978e-07 - 4 0.945092 0 - 5 1.0001 5.55173e-06 - 6 109.47 0.000581956 ----------------- Step 1950000 ----- CPU = 5365.8372 (sec) ---------------- -TotEng = -3311.0177 KinEng = 664.3533 Temp = 306.7111 -PotEng = -3975.3709 E_bond = 0.1540 E_angle = 3.1630 -E_dihed = 0.2002 E_impro = 0.0000 E_vdwl = 737.9107 -E_coul = 14706.9018 E_long = -19423.7006 Press = -752.5286 -Volume = 11173.0250 -SHAKE stats (type/ave/delta) on step 1955000 - 2 1.08992 5.27888e-07 - 4 0.944928 0 - 5 0.999925 7.43309e-06 - 6 109.47 0.000612615 ----------------- Step 1955000 ----- CPU = 5379.9220 (sec) ---------------- -TotEng = -3364.3053 KinEng = 645.8462 Temp = 298.1670 -PotEng = -4010.1515 E_bond = 0.3351 E_angle = 4.9303 -E_dihed = 0.0724 E_impro = 0.0000 E_vdwl = 745.1266 -E_coul = 14661.8221 E_long = -19422.4381 Press = -279.5236 -Volume = 10790.4092 -SHAKE stats (type/ave/delta) on step 1960000 - 2 1.08999 1.7477e-06 - 4 0.944987 0 - 5 0.999988 7.61527e-06 - 6 109.47 0.0009979 ----------------- Step 1960000 ----- CPU = 5393.3030 (sec) ---------------- -TotEng = -3414.2004 KinEng = 637.5720 Temp = 294.3471 -PotEng = -4051.7724 E_bond = 0.2195 E_angle = 4.4358 -E_dihed = 0.5830 E_impro = 0.0000 E_vdwl = 793.8413 -E_coul = 14572.9382 E_long = -19423.7901 Press = 200.3234 -Volume = 10849.2982 -SHAKE stats (type/ave/delta) on step 1965000 - 2 1.09003 9.39883e-07 - 4 0.945026 0 - 5 1.00003 4.89132e-06 - 6 109.47 0.000428207 ----------------- Step 1965000 ----- CPU = 5406.8058 (sec) ---------------- -TotEng = -3334.4190 KinEng = 664.2273 Temp = 306.6530 -PotEng = -3998.6463 E_bond = 0.9156 E_angle = 4.4304 -E_dihed = 0.8246 E_impro = 0.0000 E_vdwl = 702.9812 -E_coul = 14714.9457 E_long = -19422.7437 Press = -1453.4084 -Volume = 11079.5111 -SHAKE stats (type/ave/delta) on step 1970000 - 2 1.09007 2.15523e-06 - 4 0.94506 0 - 5 1.00006 5.97542e-06 - 6 109.47 0.000582416 ----------------- Step 1970000 ----- CPU = 5420.4590 (sec) ---------------- -TotEng = -3325.0856 KinEng = 654.7613 Temp = 302.2828 -PotEng = -3979.8469 E_bond = 0.3717 E_angle = 3.0179 -E_dihed = 1.3174 E_impro = 0.0000 E_vdwl = 793.4037 -E_coul = 14645.5591 E_long = -19423.5167 Press = 348.6165 -Volume = 11076.7576 -SHAKE stats (type/ave/delta) on step 1975000 - 2 1.09 1.49601e-06 - 4 0.945 9.99201e-16 - 5 1 9.20185e-06 - 6 109.47 0.000610378 ----------------- Step 1975000 ----- CPU = 5434.4467 (sec) ---------------- -TotEng = -3348.7470 KinEng = 651.1684 Temp = 300.6241 -PotEng = -3999.9153 E_bond = 0.0190 E_angle = 4.6347 -E_dihed = 0.5396 E_impro = 0.0000 E_vdwl = 764.7474 -E_coul = 14653.3460 E_long = -19423.2021 Press = -95.0085 -Volume = 10882.3149 -SHAKE stats (type/ave/delta) on step 1980000 - 2 1.08985 2.92251e-07 - 4 0.944871 0 - 5 0.999865 3.48439e-06 - 6 109.47 0.000396597 ----------------- Step 1980000 ----- CPU = 5448.1920 (sec) ---------------- -TotEng = -3376.1570 KinEng = 639.6217 Temp = 295.2933 -PotEng = -4015.7787 E_bond = 0.5938 E_angle = 5.6319 -E_dihed = 0.3447 E_impro = 0.0000 E_vdwl = 715.2088 -E_coul = 14685.7745 E_long = -19423.3323 Press = -1070.5136 -Volume = 10931.2608 -SHAKE stats (type/ave/delta) on step 1985000 - 2 1.0899 2.37479e-06 - 4 0.94491 0 - 5 0.999906 1.48894e-05 - 6 109.47 0.000774062 ----------------- Step 1985000 ----- CPU = 5461.8690 (sec) ---------------- -TotEng = -3351.2756 KinEng = 638.1638 Temp = 294.6203 -PotEng = -3989.4394 E_bond = 0.5502 E_angle = 4.7494 -E_dihed = 0.5201 E_impro = 0.0000 E_vdwl = 747.4945 -E_coul = 14679.5073 E_long = -19422.2609 Press = -285.1545 -Volume = 11137.2142 -SHAKE stats (type/ave/delta) on step 1990000 - 2 1.09 2.56646e-06 - 4 0.944998 0 - 5 0.999999 1.20602e-05 - 6 109.47 0.0012755 ----------------- Step 1990000 ----- CPU = 5475.6845 (sec) ---------------- -TotEng = -3370.9439 KinEng = 637.7400 Temp = 294.4246 -PotEng = -4008.6839 E_bond = 0.1603 E_angle = 6.0094 -E_dihed = 0.5824 E_impro = 0.0000 E_vdwl = 806.3728 -E_coul = 14602.7456 E_long = -19424.5544 Press = 1022.2951 -Volume = 10712.8204 -SHAKE stats (type/ave/delta) on step 1995000 - 2 1.08999 1.14449e-06 - 4 0.944987 0 - 5 0.999987 3.97903e-06 - 6 109.47 0.000377552 ----------------- Step 1995000 ----- CPU = 5489.2585 (sec) ---------------- -TotEng = -3288.7209 KinEng = 655.2964 Temp = 302.5298 -PotEng = -3944.0173 E_bond = 1.5094 E_angle = 4.1012 -E_dihed = 1.3014 E_impro = 0.0000 E_vdwl = 775.9357 -E_coul = 14697.4603 E_long = -19424.3253 Press = 36.7501 -Volume = 11079.9784 -SHAKE stats (type/ave/delta) on step 2000000 - 2 1.09005 2.76906e-06 - 4 0.945048 0 - 5 1.00005 7.68825e-06 - 6 109.47 0.000608122 ----------------- Step 2000000 ----- CPU = 5503.0832 (sec) ---------------- -TotEng = -3354.9202 KinEng = 631.7389 Temp = 291.6541 -PotEng = -3986.6590 E_bond = 2.6670 E_angle = 3.9323 -E_dihed = 0.8876 E_impro = 0.0000 E_vdwl = 749.3548 -E_coul = 14682.6009 E_long = -19426.1016 Press = -575.0228 -Volume = 11049.2782 -SHAKE stats (type/ave/delta) on step 2005000 - 2 1.08998 1.2981e-06 - 4 0.944981 0 - 5 0.99998 4.46301e-06 - 6 109.47 0.00043017 ----------------- Step 2005000 ----- CPU = 5515.9945 (sec) ---------------- -TotEng = -3372.9921 KinEng = 615.3947 Temp = 284.1085 -PotEng = -3988.3869 E_bond = 3.2270 E_angle = 3.5460 -E_dihed = 0.7792 E_impro = 0.0000 E_vdwl = 799.8277 -E_coul = 14626.6776 E_long = -19422.4443 Press = 766.4347 -Volume = 10636.0998 -SHAKE stats (type/ave/delta) on step 2010000 - 2 1.09006 2.61777e-06 - 4 0.945048 0 - 5 1.00005 1.26054e-05 - 6 109.47 0.00104851 ----------------- Step 2010000 ----- CPU = 5528.7692 (sec) ---------------- -TotEng = -3326.8503 KinEng = 651.4800 Temp = 300.7680 -PotEng = -3978.3304 E_bond = 0.6875 E_angle = 5.2140 -E_dihed = 1.4729 E_impro = 0.0000 E_vdwl = 749.4717 -E_coul = 14687.5454 E_long = -19422.7219 Press = 60.0203 -Volume = 10896.5367 -SHAKE stats (type/ave/delta) on step 2015000 - 2 1.09007 2.11356e-06 - 4 0.945076 0 - 5 1.00007 1.41111e-05 - 6 109.47 0.00140168 ----------------- Step 2015000 ----- CPU = 5541.3017 (sec) ---------------- -TotEng = -3376.7700 KinEng = 659.2605 Temp = 304.3600 -PotEng = -4036.0305 E_bond = 0.1233 E_angle = 3.2693 -E_dihed = 2.7743 E_impro = 0.0000 E_vdwl = 820.6646 -E_coul = 14560.9725 E_long = -19423.8345 Press = 707.3571 -Volume = 11010.0070 -SHAKE stats (type/ave/delta) on step 2020000 - 2 1.09004 8.34328e-07 - 4 0.945037 0 - 5 1.00004 5.58528e-06 - 6 109.47 0.000429459 ----------------- Step 2020000 ----- CPU = 5553.9770 (sec) ---------------- -TotEng = -3351.4129 KinEng = 656.1656 Temp = 302.9311 -PotEng = -4007.5785 E_bond = 0.5292 E_angle = 6.1217 -E_dihed = 0.5224 E_impro = 0.0000 E_vdwl = 788.9119 -E_coul = 14619.8915 E_long = -19423.5552 Press = 110.5952 -Volume = 11032.4568 -SHAKE stats (type/ave/delta) on step 2025000 - 2 1.08995 5.44055e-07 - 4 0.944954 0 - 5 0.999951 5.20462e-06 - 6 109.47 0.000395278 ----------------- Step 2025000 ----- CPU = 5567.2261 (sec) ---------------- -TotEng = -3299.5022 KinEng = 671.2466 Temp = 309.8936 -PotEng = -3970.7488 E_bond = 0.4104 E_angle = 5.9011 -E_dihed = 0.2440 E_impro = 0.0000 E_vdwl = 774.5600 -E_coul = 14671.6693 E_long = -19423.5336 Press = 348.3847 -Volume = 10944.9860 -SHAKE stats (type/ave/delta) on step 2030000 - 2 1.09001 1.50386e-06 - 4 0.945011 0 - 5 1.00001 4.34702e-06 - 6 109.47 0.000412992 ----------------- Step 2030000 ----- CPU = 5581.6180 (sec) ---------------- -TotEng = -3285.3881 KinEng = 675.2992 Temp = 311.7645 -PotEng = -3960.6873 E_bond = 0.5671 E_angle = 3.3702 -E_dihed = 1.3412 E_impro = 0.0000 E_vdwl = 712.3073 -E_coul = 14744.8862 E_long = -19423.1593 Press = -987.1365 -Volume = 11131.1972 -SHAKE stats (type/ave/delta) on step 2035000 - 2 1.09003 8.24928e-07 - 4 0.945023 0 - 5 1.00002 5.62227e-06 - 6 109.47 0.000468604 ----------------- Step 2035000 ----- CPU = 5596.0800 (sec) ---------------- -TotEng = -3346.3510 KinEng = 657.6179 Temp = 303.6016 -PotEng = -4003.9689 E_bond = 0.0980 E_angle = 4.2472 -E_dihed = 0.2836 E_impro = 0.0000 E_vdwl = 755.4224 -E_coul = 14660.3551 E_long = -19424.3752 Press = -588.5598 -Volume = 11154.7241 -SHAKE stats (type/ave/delta) on step 2040000 - 2 1.08996 1.25046e-06 - 4 0.944968 0 - 5 0.999967 6.63797e-06 - 6 109.47 0.000819312 ----------------- Step 2040000 ----- CPU = 5610.4348 (sec) ---------------- -TotEng = -3407.3262 KinEng = 653.3401 Temp = 301.6267 -PotEng = -4060.6664 E_bond = 0.4789 E_angle = 3.6146 -E_dihed = 0.2869 E_impro = 0.0000 E_vdwl = 770.8647 -E_coul = 14587.3633 E_long = -19423.2748 Press = -523.7372 -Volume = 11071.1755 -SHAKE stats (type/ave/delta) on step 2045000 - 2 1.08992 6.99904e-07 - 4 0.944933 0 - 5 0.999929 7.20145e-06 - 6 109.47 0.000808218 ----------------- Step 2045000 ----- CPU = 5624.6184 (sec) ---------------- -TotEng = -3331.7198 KinEng = 626.6203 Temp = 289.2910 -PotEng = -3958.3401 E_bond = 0.0188 E_angle = 3.3614 -E_dihed = 0.7629 E_impro = 0.0000 E_vdwl = 741.1874 -E_coul = 14721.9182 E_long = -19425.5888 Press = -324.5393 -Volume = 11056.0374 -SHAKE stats (type/ave/delta) on step 2050000 - 2 1.08992 1.40399e-06 - 4 0.944931 0 - 5 0.999929 7.74215e-06 - 6 109.47 0.000820219 ----------------- Step 2050000 ----- CPU = 5638.7752 (sec) ---------------- -TotEng = -3361.8363 KinEng = 684.8945 Temp = 316.1944 -PotEng = -4046.7308 E_bond = 0.2397 E_angle = 4.6285 -E_dihed = 0.1907 E_impro = 0.0000 E_vdwl = 749.9877 -E_coul = 14625.3658 E_long = -19427.1432 Press = -677.8081 -Volume = 10943.0519 -SHAKE stats (type/ave/delta) on step 2055000 - 2 1.09002 2.60459e-06 - 4 0.945021 0 - 5 1.00002 1.21219e-05 - 6 109.47 0.00115461 ----------------- Step 2055000 ----- CPU = 5653.9768 (sec) ---------------- -TotEng = -3364.6965 KinEng = 627.0650 Temp = 289.4963 -PotEng = -3991.7615 E_bond = 0.0086 E_angle = 4.1325 -E_dihed = 0.1905 E_impro = 0.0000 E_vdwl = 773.2665 -E_coul = 14653.0469 E_long = -19422.4064 Press = 51.1918 -Volume = 10993.1519 -SHAKE stats (type/ave/delta) on step 2060000 - 2 1.08991 6.93396e-07 - 4 0.944918 0 - 5 0.999914 4.32872e-06 - 6 109.47 0.000411644 ----------------- Step 2060000 ----- CPU = 5668.7419 (sec) ---------------- -TotEng = -3301.1022 KinEng = 659.8011 Temp = 304.6095 -PotEng = -3960.9033 E_bond = 0.3548 E_angle = 5.6594 -E_dihed = 0.2178 E_impro = 0.0000 E_vdwl = 709.9682 -E_coul = 14746.7804 E_long = -19423.8840 Press = -794.7651 -Volume = 11034.7078 -SHAKE stats (type/ave/delta) on step 2065000 - 2 1.09003 4.89354e-06 - 4 0.945028 0 - 5 1.00003 9.8352e-06 - 6 109.47 0.000797648 ----------------- Step 2065000 ----- CPU = 5683.3608 (sec) ---------------- -TotEng = -3362.4415 KinEng = 661.2194 Temp = 305.2643 -PotEng = -4023.6610 E_bond = 0.9074 E_angle = 2.5853 -E_dihed = 0.8711 E_impro = 0.0000 E_vdwl = 717.5946 -E_coul = 14678.9451 E_long = -19424.5645 Press = -1108.1672 -Volume = 10967.5785 -SHAKE stats (type/ave/delta) on step 2070000 - 2 1.09001 9.31735e-07 - 4 0.94501 0 - 5 1.00001 4.59235e-06 - 6 109.47 0.000442981 ----------------- Step 2070000 ----- CPU = 5697.6914 (sec) ---------------- -TotEng = -3335.3403 KinEng = 635.1038 Temp = 293.2076 -PotEng = -3970.4441 E_bond = 0.8818 E_angle = 2.3884 -E_dihed = 0.0807 E_impro = 0.0000 E_vdwl = 753.2223 -E_coul = 14696.6723 E_long = -19423.6895 Press = 45.4677 -Volume = 10877.1598 -SHAKE stats (type/ave/delta) on step 2075000 - 2 1.09006 2.16674e-07 - 4 0.945053 0 - 5 1.00006 3.54262e-06 - 6 109.47 0.000346652 ----------------- Step 2075000 ----- CPU = 5711.8863 (sec) ---------------- -TotEng = -3353.8214 KinEng = 653.1048 Temp = 301.5181 -PotEng = -4006.9263 E_bond = 1.0935 E_angle = 3.6015 -E_dihed = 0.3955 E_impro = 0.0000 E_vdwl = 802.6924 -E_coul = 14610.3116 E_long = -19425.0208 Press = 852.3727 -Volume = 10861.4628 -SHAKE stats (type/ave/delta) on step 2080000 - 2 1.09006 4.79172e-06 - 4 0.945055 0 - 5 1.00006 9.82109e-06 - 6 109.47 0.000777535 ----------------- Step 2080000 ----- CPU = 5725.8468 (sec) ---------------- -TotEng = -3325.0436 KinEng = 667.7863 Temp = 308.2960 -PotEng = -3992.8299 E_bond = 0.1803 E_angle = 4.6397 -E_dihed = 0.7398 E_impro = 0.0000 E_vdwl = 737.1614 -E_coul = 14689.8766 E_long = -19425.4277 Press = -594.5450 -Volume = 10891.7981 -SHAKE stats (type/ave/delta) on step 2085000 - 2 1.09009 3.64352e-07 - 4 0.945076 1.11022e-15 - 5 1.00008 3.93027e-06 - 6 109.47 0.000374474 ----------------- Step 2085000 ----- CPU = 5740.0069 (sec) ---------------- -TotEng = -3331.3119 KinEng = 656.7603 Temp = 303.2057 -PotEng = -3988.0722 E_bond = 0.5851 E_angle = 2.6377 -E_dihed = 0.2942 E_impro = 0.0000 E_vdwl = 801.6903 -E_coul = 14628.5423 E_long = -19421.8218 Press = 451.5135 -Volume = 11087.3070 -SHAKE stats (type/ave/delta) on step 2090000 - 2 1.08986 4.25182e-06 - 4 0.94488 0 - 5 0.999871 9.03452e-06 - 6 109.47 0.00122164 ----------------- Step 2090000 ----- CPU = 5754.2818 (sec) ---------------- -TotEng = -3372.9099 KinEng = 615.7315 Temp = 284.2640 -PotEng = -3988.6414 E_bond = 0.1908 E_angle = 5.7431 -E_dihed = 0.6974 E_impro = 0.0000 E_vdwl = 805.8291 -E_coul = 14623.0575 E_long = -19424.1593 Press = 444.6046 -Volume = 11073.3073 -SHAKE stats (type/ave/delta) on step 2095000 - 2 1.0901 1.81343e-06 - 4 0.945089 0 - 5 1.00009 1.30802e-05 - 6 109.47 0.00101135 ----------------- Step 2095000 ----- CPU = 5768.2887 (sec) ---------------- -TotEng = -3312.2748 KinEng = 632.6928 Temp = 292.0945 -PotEng = -3944.9676 E_bond = 1.5765 E_angle = 4.1500 -E_dihed = 0.3962 E_impro = 0.0000 E_vdwl = 717.7044 -E_coul = 14755.1374 E_long = -19423.9321 Press = -881.6908 -Volume = 11294.4162 -SHAKE stats (type/ave/delta) on step 2100000 - 2 1.08999 1.21346e-06 - 4 0.944987 0 - 5 0.999988 7.60408e-06 - 6 109.47 0.00101842 ----------------- Step 2100000 ----- CPU = 5781.9609 (sec) ---------------- -TotEng = -3334.9172 KinEng = 666.6478 Temp = 307.7704 -PotEng = -4001.5649 E_bond = 1.2841 E_angle = 3.1356 -E_dihed = 1.4748 E_impro = 0.0000 E_vdwl = 725.8901 -E_coul = 14688.4699 E_long = -19421.8195 Press = -835.1707 -Volume = 11015.1347 -SHAKE stats (type/ave/delta) on step 2105000 - 2 1.09003 7.12815e-08 - 4 0.94503 0 - 5 1.00003 4.57084e-06 - 6 109.47 0.00036468 ----------------- Step 2105000 ----- CPU = 5795.6377 (sec) ---------------- -TotEng = -3347.1322 KinEng = 650.1935 Temp = 300.1740 -PotEng = -3997.3256 E_bond = 0.5693 E_angle = 2.8941 -E_dihed = 0.7287 E_impro = 0.0000 E_vdwl = 780.1663 -E_coul = 14642.1476 E_long = -19423.8316 Press = 122.9605 -Volume = 10980.9080 -SHAKE stats (type/ave/delta) on step 2110000 - 2 1.09 5.05663e-07 - 4 0.945001 0 - 5 1 3.67656e-06 - 6 109.47 0.000362551 ----------------- Step 2110000 ----- CPU = 5809.3638 (sec) ---------------- -TotEng = -3369.5131 KinEng = 656.6565 Temp = 303.1578 -PotEng = -4026.1696 E_bond = 0.9704 E_angle = 1.9187 -E_dihed = 1.1593 E_impro = 0.0000 E_vdwl = 723.1692 -E_coul = 14671.9749 E_long = -19425.3621 Press = -1156.8890 -Volume = 11088.4653 -SHAKE stats (type/ave/delta) on step 2115000 - 2 1.08999 6.05155e-07 - 4 0.944995 0 - 5 0.999995 5.22392e-06 - 6 109.47 0.000427001 ----------------- Step 2115000 ----- CPU = 5823.1336 (sec) ---------------- -TotEng = -3314.7991 KinEng = 670.9811 Temp = 309.7710 -PotEng = -3985.7803 E_bond = 1.5184 E_angle = 3.7784 -E_dihed = 0.1758 E_impro = 0.0000 E_vdwl = 790.1253 -E_coul = 14639.3234 E_long = -19420.7017 Press = 512.2759 -Volume = 10848.5198 -SHAKE stats (type/ave/delta) on step 2120000 - 2 1.09001 5.02026e-07 - 4 0.945011 0 - 5 1.00001 5.94086e-06 - 6 109.47 0.000488727 ----------------- Step 2120000 ----- CPU = 5837.0870 (sec) ---------------- -TotEng = -3368.1937 KinEng = 628.3302 Temp = 290.0804 -PotEng = -3996.5239 E_bond = 0.1296 E_angle = 4.3447 -E_dihed = 0.5485 E_impro = 0.0000 E_vdwl = 781.2333 -E_coul = 14638.8187 E_long = -19421.5988 Press = 163.5908 -Volume = 10963.1348 -SHAKE stats (type/ave/delta) on step 2125000 - 2 1.0901 2.26937e-06 - 4 0.945083 0 - 5 1.00009 8.08694e-06 - 6 109.47 0.000744881 ----------------- Step 2125000 ----- CPU = 5850.9819 (sec) ---------------- -TotEng = -3297.5832 KinEng = 651.9573 Temp = 300.9883 -PotEng = -3949.5404 E_bond = 0.8919 E_angle = 5.0635 -E_dihed = 0.2798 E_impro = 0.0000 E_vdwl = 722.0819 -E_coul = 14746.0104 E_long = -19423.8679 Press = -648.3542 -Volume = 11041.6522 -SHAKE stats (type/ave/delta) on step 2130000 - 2 1.08991 5.97282e-07 - 4 0.944916 0 - 5 0.999914 7.46725e-06 - 6 109.47 0.000567286 ----------------- Step 2130000 ----- CPU = 5863.4750 (sec) ---------------- -TotEng = -3367.4247 KinEng = 638.4098 Temp = 294.7338 -PotEng = -4005.8344 E_bond = 0.2239 E_angle = 5.8760 -E_dihed = 1.4469 E_impro = 0.0000 E_vdwl = 747.8467 -E_coul = 14661.9724 E_long = -19423.2002 Press = -864.2824 -Volume = 11203.9311 -SHAKE stats (type/ave/delta) on step 2135000 - 2 1.09012 8.75134e-07 - 4 0.945101 0 - 5 1.00011 7.96556e-06 - 6 109.47 0.000541406 ----------------- Step 2135000 ----- CPU = 5875.3851 (sec) ---------------- -TotEng = -3374.2378 KinEng = 673.3225 Temp = 310.8519 -PotEng = -4047.5603 E_bond = 0.6864 E_angle = 2.5936 -E_dihed = 0.1832 E_impro = 0.0000 E_vdwl = 844.0046 -E_coul = 14527.9415 E_long = -19422.9696 Press = 1684.9729 -Volume = 10682.8910 -SHAKE stats (type/ave/delta) on step 2140000 - 2 1.09005 1.71361e-07 - 4 0.945039 0 - 5 1.00004 4.44015e-06 - 6 109.47 0.000376139 ----------------- Step 2140000 ----- CPU = 5887.8835 (sec) ---------------- -TotEng = -3343.8969 KinEng = 685.8540 Temp = 316.6374 -PotEng = -4029.7509 E_bond = 0.4418 E_angle = 2.6737 -E_dihed = 0.9600 E_impro = 0.0000 E_vdwl = 744.5038 -E_coul = 14645.0355 E_long = -19423.3658 Press = -456.5596 -Volume = 10877.1714 -SHAKE stats (type/ave/delta) on step 2145000 - 2 1.08999 7.15421e-07 - 4 0.944995 0 - 5 0.999995 4.74478e-06 - 6 109.47 0.000477568 ----------------- Step 2145000 ----- CPU = 5900.5051 (sec) ---------------- -TotEng = -3372.2797 KinEng = 653.1083 Temp = 301.5197 -PotEng = -4025.3880 E_bond = 0.3409 E_angle = 6.2953 -E_dihed = 0.6536 E_impro = 0.0000 E_vdwl = 750.7105 -E_coul = 14641.0020 E_long = -19424.3902 Press = -939.2649 -Volume = 11340.5429 -SHAKE stats (type/ave/delta) on step 2150000 - 2 1.08994 2.33856e-06 - 4 0.944952 0 - 5 0.999947 7.77888e-06 - 6 109.47 0.000898899 ----------------- Step 2150000 ----- CPU = 5912.9677 (sec) ---------------- -TotEng = -3336.8208 KinEng = 669.9091 Temp = 309.2761 -PotEng = -4006.7299 E_bond = 2.5958 E_angle = 3.3689 -E_dihed = 1.3449 E_impro = 0.0000 E_vdwl = 793.6049 -E_coul = 14616.1108 E_long = -19423.7553 Press = 344.7691 -Volume = 11101.8484 -SHAKE stats (type/ave/delta) on step 2155000 - 2 1.08994 9.88521e-07 - 4 0.944946 0 - 5 0.999944 3.83947e-06 - 6 109.47 0.000438425 ----------------- Step 2155000 ----- CPU = 5926.9075 (sec) ---------------- -TotEng = -3260.0066 KinEng = 678.7647 Temp = 313.3644 -PotEng = -3938.7714 E_bond = 0.5673 E_angle = 4.6433 -E_dihed = 0.2906 E_impro = 0.0000 E_vdwl = 697.4040 -E_coul = 14784.5836 E_long = -19426.2602 Press = -857.7131 -Volume = 10917.7040 -SHAKE stats (type/ave/delta) on step 2160000 - 2 1.0898 1.42253e-06 - 4 0.944831 0 - 5 0.999822 5.38617e-06 - 6 109.47 0.000493494 ----------------- Step 2160000 ----- CPU = 5940.8770 (sec) ---------------- -TotEng = -3375.8213 KinEng = 655.4238 Temp = 302.5887 -PotEng = -4031.2451 E_bond = 0.3805 E_angle = 2.1281 -E_dihed = 0.1309 E_impro = 0.0000 E_vdwl = 761.2211 -E_coul = 14628.0251 E_long = -19423.1309 Press = -474.5398 -Volume = 11067.3399 -SHAKE stats (type/ave/delta) on step 2165000 - 2 1.08986 5.46455e-06 - 4 0.944879 0 - 5 0.999873 1.12917e-05 - 6 109.47 0.000833421 ----------------- Step 2165000 ----- CPU = 5955.1110 (sec) ---------------- -TotEng = -3339.8625 KinEng = 673.7897 Temp = 311.0676 -PotEng = -4013.6522 E_bond = 0.2534 E_angle = 3.7556 -E_dihed = 1.4123 E_impro = 0.0000 E_vdwl = 769.9171 -E_coul = 14631.1271 E_long = -19420.1176 Press = 100.4031 -Volume = 10900.4105 -SHAKE stats (type/ave/delta) on step 2170000 - 2 1.09007 2.57979e-06 - 4 0.945059 0 - 5 1.00006 1.10624e-05 - 6 109.47 0.000789091 ----------------- Step 2170000 ----- CPU = 5969.2620 (sec) ---------------- -TotEng = -3378.7874 KinEng = 656.1346 Temp = 302.9168 -PotEng = -4034.9220 E_bond = 0.3245 E_angle = 3.1922 -E_dihed = 0.6083 E_impro = 0.0000 E_vdwl = 791.0013 -E_coul = 14591.3960 E_long = -19421.4443 Press = 482.6719 -Volume = 10768.3300 -SHAKE stats (type/ave/delta) on step 2175000 - 2 1.09008 1.02583e-06 - 4 0.945073 0 - 5 1.00008 3.64577e-06 - 6 109.47 0.00038579 ----------------- Step 2175000 ----- CPU = 5983.4883 (sec) ---------------- -TotEng = -3304.4172 KinEng = 674.7328 Temp = 311.5030 -PotEng = -3979.1500 E_bond = 1.2388 E_angle = 2.3989 -E_dihed = 0.1407 E_impro = 0.0000 E_vdwl = 764.2790 -E_coul = 14677.8035 E_long = -19425.0109 Press = 233.3570 -Volume = 10958.2037 -SHAKE stats (type/ave/delta) on step 2180000 - 2 1.09008 6.32723e-07 - 4 0.945066 0 - 5 1.00007 4.23731e-06 - 6 109.47 0.000361203 ----------------- Step 2180000 ----- CPU = 5997.4641 (sec) ---------------- -TotEng = -3371.5594 KinEng = 663.5365 Temp = 306.3340 -PotEng = -4035.0959 E_bond = 0.5244 E_angle = 1.9849 -E_dihed = 0.4254 E_impro = 0.0000 E_vdwl = 731.9804 -E_coul = 14653.1544 E_long = -19423.1653 Press = -688.2600 -Volume = 10906.0661 -SHAKE stats (type/ave/delta) on step 2185000 - 2 1.09004 5.71966e-07 - 4 0.945032 0 - 5 1.00003 4.2708e-06 - 6 109.47 0.00044373 ----------------- Step 2185000 ----- CPU = 6011.4611 (sec) ---------------- -TotEng = -3328.9001 KinEng = 637.1706 Temp = 294.1618 -PotEng = -3966.0707 E_bond = 0.0952 E_angle = 4.3762 -E_dihed = 0.1097 E_impro = 0.0000 E_vdwl = 753.4618 -E_coul = 14699.1430 E_long = -19423.2566 Press = 133.4373 -Volume = 10890.5086 -SHAKE stats (type/ave/delta) on step 2190000 - 2 1.09011 1.33284e-07 - 4 0.945095 0 - 5 1.0001 4.86764e-06 - 6 109.47 0.000368677 ----------------- Step 2190000 ----- CPU = 6025.3499 (sec) ---------------- -TotEng = -3409.4578 KinEng = 594.0379 Temp = 274.2487 -PotEng = -4003.4957 E_bond = 1.7447 E_angle = 0.9955 -E_dihed = 0.4942 E_impro = 0.0000 E_vdwl = 854.9391 -E_coul = 14558.3211 E_long = -19419.9904 Press = 1623.1034 -Volume = 10863.6497 -SHAKE stats (type/ave/delta) on step 2195000 - 2 1.09004 2.18421e-06 - 4 0.945031 0 - 5 1.00003 8.32986e-06 - 6 109.47 0.000846922 ----------------- Step 2195000 ----- CPU = 6039.2003 (sec) ---------------- -TotEng = -3393.0494 KinEng = 614.8565 Temp = 283.8600 -PotEng = -4007.9059 E_bond = 0.6438 E_angle = 1.5181 -E_dihed = 0.2169 E_impro = 0.0000 E_vdwl = 751.8726 -E_coul = 14662.2970 E_long = -19424.4543 Press = 182.9735 -Volume = 10590.6621 -SHAKE stats (type/ave/delta) on step 2200000 - 2 1.08991 6.0162e-07 - 4 0.944922 1.77636e-15 - 5 0.999919 5.84173e-06 - 6 109.47 0.0004988 ----------------- Step 2200000 ----- CPU = 6052.6954 (sec) ---------------- -TotEng = -3400.5167 KinEng = 661.4591 Temp = 305.3750 -PotEng = -4061.9759 E_bond = 0.4544 E_angle = 2.0477 -E_dihed = 2.0334 E_impro = 0.0000 E_vdwl = 789.8801 -E_coul = 14568.6746 E_long = -19425.0661 Press = -643.2875 -Volume = 11311.1077 -SHAKE stats (type/ave/delta) on step 2205000 - 2 1.09008 1.67513e-06 - 4 0.945068 0 - 5 1.00007 8.4803e-06 - 6 109.47 0.000661832 ----------------- Step 2205000 ----- CPU = 6066.3722 (sec) ---------------- -TotEng = -3318.8791 KinEng = 662.4533 Temp = 305.8340 -PotEng = -3981.3324 E_bond = 1.2124 E_angle = 2.7928 -E_dihed = 0.0808 E_impro = 0.0000 E_vdwl = 764.8744 -E_coul = 14672.3318 E_long = -19422.6245 Press = 36.4102 -Volume = 11046.9745 -SHAKE stats (type/ave/delta) on step 2210000 - 2 1.08998 2.66576e-06 - 4 0.944986 0 - 5 0.999984 9.75485e-06 - 6 109.47 0.000880181 ----------------- Step 2210000 ----- CPU = 6079.4871 (sec) ---------------- -TotEng = -3360.2168 KinEng = 651.6029 Temp = 300.8247 -PotEng = -4011.8197 E_bond = 0.3337 E_angle = 4.7434 -E_dihed = 1.7074 E_impro = 0.0000 E_vdwl = 777.7904 -E_coul = 14629.3755 E_long = -19425.7701 Press = -393.3669 -Volume = 11263.3783 -SHAKE stats (type/ave/delta) on step 2215000 - 2 1.09001 1.83583e-06 - 4 0.945008 0 - 5 1.00001 5.13106e-06 - 6 109.47 0.000403998 ----------------- Step 2215000 ----- CPU = 6092.5199 (sec) ---------------- -TotEng = -3379.0980 KinEng = 632.2501 Temp = 291.8901 -PotEng = -4011.3480 E_bond = 2.3435 E_angle = 6.2386 -E_dihed = 0.2370 E_impro = 0.0000 E_vdwl = 776.9088 -E_coul = 14628.0905 E_long = -19425.1665 Press = -183.3914 -Volume = 10987.8493 -SHAKE stats (type/ave/delta) on step 2220000 - 2 1.08998 1.81621e-06 - 4 0.944982 0 - 5 0.999983 6.70878e-06 - 6 109.47 0.00055358 ----------------- Step 2220000 ----- CPU = 6105.9310 (sec) ---------------- -TotEng = -3303.0415 KinEng = 644.1238 Temp = 297.3718 -PotEng = -3947.1653 E_bond = 0.3455 E_angle = 5.6606 -E_dihed = 0.1549 E_impro = 0.0000 E_vdwl = 712.0245 -E_coul = 14756.7774 E_long = -19422.1283 Press = -1021.4176 -Volume = 11180.2091 -SHAKE stats (type/ave/delta) on step 2225000 - 2 1.09005 2.16625e-06 - 4 0.945041 0 - 5 1.00004 6.0874e-06 - 6 109.47 0.000516549 ----------------- Step 2225000 ----- CPU = 6119.3725 (sec) ---------------- -TotEng = -3300.2359 KinEng = 679.4806 Temp = 313.6949 -PotEng = -3979.7165 E_bond = 1.3706 E_angle = 3.0381 -E_dihed = 0.3492 E_impro = 0.0000 E_vdwl = 746.7652 -E_coul = 14693.4899 E_long = -19424.7294 Press = -231.1206 -Volume = 11053.0157 -SHAKE stats (type/ave/delta) on step 2230000 - 2 1.09 3.66449e-06 - 4 0.945 0 - 5 1 9.39048e-06 - 6 109.47 0.000973094 ----------------- Step 2230000 ----- CPU = 6133.1328 (sec) ---------------- -TotEng = -3338.6863 KinEng = 634.5077 Temp = 292.9324 -PotEng = -3973.1940 E_bond = 0.1377 E_angle = 8.2802 -E_dihed = 0.5223 E_impro = 0.0000 E_vdwl = 800.5173 -E_coul = 14638.9389 E_long = -19421.5904 Press = 933.1995 -Volume = 10930.5257 -SHAKE stats (type/ave/delta) on step 2235000 - 2 1.08993 1.28457e-06 - 4 0.944943 0 - 5 0.99994 4.35323e-06 - 6 109.47 0.000470914 ----------------- Step 2235000 ----- CPU = 6146.9792 (sec) ---------------- -TotEng = -3340.6287 KinEng = 663.9250 Temp = 306.5134 -PotEng = -4004.5537 E_bond = 0.0151 E_angle = 3.3777 -E_dihed = 1.4890 E_impro = 0.0000 E_vdwl = 797.8547 -E_coul = 14615.9073 E_long = -19423.1974 Press = 847.3900 -Volume = 10821.1007 -SHAKE stats (type/ave/delta) on step 2240000 - 2 1.08992 1.81636e-06 - 4 0.944933 0 - 5 0.99993 1.03503e-05 - 6 109.47 0.000722682 ----------------- Step 2240000 ----- CPU = 6160.6614 (sec) ---------------- -TotEng = -3305.7892 KinEng = 681.3648 Temp = 314.5648 -PotEng = -3987.1540 E_bond = 0.2761 E_angle = 3.2573 -E_dihed = 0.1230 E_impro = 0.0000 E_vdwl = 771.1628 -E_coul = 14661.0308 E_long = -19423.0040 Press = -14.6285 -Volume = 11033.2150 -SHAKE stats (type/ave/delta) on step 2245000 - 2 1.08998 2.09239e-07 - 4 0.94498 0 - 5 0.99998 4.10602e-06 - 6 109.47 0.000322724 ----------------- Step 2245000 ----- CPU = 6174.3391 (sec) ---------------- -TotEng = -3372.3994 KinEng = 643.5128 Temp = 297.0897 -PotEng = -4015.9122 E_bond = 0.1132 E_angle = 2.4021 -E_dihed = 0.2231 E_impro = 0.0000 E_vdwl = 777.6475 -E_coul = 14626.3155 E_long = -19422.6136 Press = 156.8969 -Volume = 10883.5372 -SHAKE stats (type/ave/delta) on step 2250000 - 2 1.08997 2.33053e-06 - 4 0.944971 0 - 5 0.99997 6.66397e-06 - 6 109.47 0.000622309 ----------------- Step 2250000 ----- CPU = 6188.4342 (sec) ---------------- -TotEng = -3355.7044 KinEng = 642.8585 Temp = 296.7876 -PotEng = -3998.5628 E_bond = 0.6322 E_angle = 4.3217 -E_dihed = 0.9525 E_impro = 0.0000 E_vdwl = 756.7983 -E_coul = 14664.7639 E_long = -19426.0315 Press = -416.4700 -Volume = 11107.1144 -SHAKE stats (type/ave/delta) on step 2255000 - 2 1.09016 1.86022e-06 - 4 0.945137 0 - 5 1.00015 6.80466e-06 - 6 109.47 0.00063494 ----------------- Step 2255000 ----- CPU = 6201.7835 (sec) ---------------- -TotEng = -3306.9464 KinEng = 667.5666 Temp = 308.1946 -PotEng = -3974.5130 E_bond = 0.2894 E_angle = 2.9682 -E_dihed = 1.6820 E_impro = 0.0000 E_vdwl = 714.7628 -E_coul = 14729.9036 E_long = -19424.1189 Press = -1023.7275 -Volume = 10997.8615 -SHAKE stats (type/ave/delta) on step 2260000 - 2 1.09004 2.52132e-07 - 4 0.945033 0 - 5 1.00004 3.85156e-06 - 6 109.47 0.000363736 ----------------- Step 2260000 ----- CPU = 6215.4724 (sec) ---------------- -TotEng = -3363.7610 KinEng = 631.9099 Temp = 291.7330 -PotEng = -3995.6709 E_bond = 0.5963 E_angle = 3.2223 -E_dihed = 0.7670 E_impro = 0.0000 E_vdwl = 766.0970 -E_coul = 14659.2944 E_long = -19425.6479 Press = 34.0920 -Volume = 10798.2316 -SHAKE stats (type/ave/delta) on step 2265000 - 2 1.09007 1.14687e-07 - 4 0.945059 0 - 5 1.00006 5.05638e-06 - 6 109.47 0.000408039 ----------------- Step 2265000 ----- CPU = 6228.2588 (sec) ---------------- -TotEng = -3369.3448 KinEng = 654.7563 Temp = 302.2805 -PotEng = -4024.1010 E_bond = 0.6711 E_angle = 1.3884 -E_dihed = 1.3447 E_impro = 0.0000 E_vdwl = 778.4134 -E_coul = 14615.3192 E_long = -19421.2379 Press = -43.6440 -Volume = 10987.3361 -SHAKE stats (type/ave/delta) on step 2270000 - 2 1.09007 2.96883e-07 - 4 0.945062 0 - 5 1.00007 7.00114e-06 - 6 109.47 0.000489238 ----------------- Step 2270000 ----- CPU = 6240.9420 (sec) ---------------- -TotEng = -3355.5828 KinEng = 628.1675 Temp = 290.0053 -PotEng = -3983.7503 E_bond = 0.5582 E_angle = 1.5856 -E_dihed = 0.2598 E_impro = 0.0000 E_vdwl = 748.2077 -E_coul = 14689.0302 E_long = -19423.3917 Press = -70.4261 -Volume = 10929.3171 -SHAKE stats (type/ave/delta) on step 2275000 - 2 1.09006 6.87432e-08 - 4 0.945053 0 - 5 1.00006 3.89467e-06 - 6 109.47 0.000362262 ----------------- Step 2275000 ----- CPU = 6253.8168 (sec) ---------------- -TotEng = -3343.0149 KinEng = 629.4267 Temp = 290.5866 -PotEng = -3972.4416 E_bond = 0.5257 E_angle = 1.6621 -E_dihed = 0.3937 E_impro = 0.0000 E_vdwl = 756.0161 -E_coul = 14690.0295 E_long = -19421.0687 Press = -582.8937 -Volume = 11278.2541 -SHAKE stats (type/ave/delta) on step 2280000 - 2 1.09004 2.93906e-06 - 4 0.945035 0 - 5 1.00004 9.80684e-06 - 6 109.47 0.00109773 ----------------- Step 2280000 ----- CPU = 6267.3996 (sec) ---------------- -TotEng = -3326.5420 KinEng = 675.0631 Temp = 311.6555 -PotEng = -4001.6051 E_bond = 0.1558 E_angle = 2.9093 -E_dihed = 1.3235 E_impro = 0.0000 E_vdwl = 749.3055 -E_coul = 14668.7604 E_long = -19424.0597 Press = -472.8784 -Volume = 11063.7922 -SHAKE stats (type/ave/delta) on step 2285000 - 2 1.08996 4.31075e-07 - 4 0.944964 0 - 5 0.999963 3.71913e-06 - 6 109.47 0.000391825 ----------------- Step 2285000 ----- CPU = 6281.2166 (sec) ---------------- -TotEng = -3379.8340 KinEng = 644.1018 Temp = 297.3616 -PotEng = -4023.9358 E_bond = 0.6843 E_angle = 3.6433 -E_dihed = 0.1172 E_impro = 0.0000 E_vdwl = 747.7692 -E_coul = 14649.1638 E_long = -19425.3136 Press = -120.4478 -Volume = 10730.5314 -SHAKE stats (type/ave/delta) on step 2290000 - 2 1.08996 1.68757e-07 - 4 0.944963 0 - 5 0.999962 4.62741e-06 - 6 109.47 0.000364331 ----------------- Step 2290000 ----- CPU = 6294.8899 (sec) ---------------- -TotEng = -3301.8687 KinEng = 665.1684 Temp = 307.0875 -PotEng = -3967.0371 E_bond = 1.4177 E_angle = 2.9124 -E_dihed = 0.0896 E_impro = 0.0000 E_vdwl = 768.2154 -E_coul = 14684.3607 E_long = -19424.0330 Press = 620.0856 -Volume = 10863.3197 -SHAKE stats (type/ave/delta) on step 2295000 - 2 1.08983 5.46537e-07 - 4 0.944853 1.44329e-15 - 5 0.999846 4.04051e-06 - 6 109.47 0.000406499 ----------------- Step 2295000 ----- CPU = 6308.5082 (sec) ---------------- -TotEng = -3307.0618 KinEng = 646.0868 Temp = 298.2781 -PotEng = -3953.1485 E_bond = 2.9144 E_angle = 2.3558 -E_dihed = 0.7459 E_impro = 0.0000 E_vdwl = 760.4299 -E_coul = 14699.3956 E_long = -19418.9902 Press = -47.9921 -Volume = 10992.9327 -SHAKE stats (type/ave/delta) on step 2300000 - 2 1.08992 1.01465e-06 - 4 0.944929 0 - 5 0.999926 5.81726e-06 - 6 109.47 0.000466267 ----------------- Step 2300000 ----- CPU = 6322.0521 (sec) ---------------- -TotEng = -3387.2696 KinEng = 631.3467 Temp = 291.4730 -PotEng = -4018.6163 E_bond = 1.3437 E_angle = 4.5854 -E_dihed = 0.5194 E_impro = 0.0000 E_vdwl = 808.9370 -E_coul = 14588.2555 E_long = -19422.2574 Press = 804.7067 -Volume = 10826.1252 -SHAKE stats (type/ave/delta) on step 2305000 - 2 1.09001 2.04705e-06 - 4 0.945005 0 - 5 1.00001 6.72377e-06 - 6 109.47 0.000533523 ----------------- Step 2305000 ----- CPU = 6335.7944 (sec) ---------------- -TotEng = -3323.1472 KinEng = 667.9493 Temp = 308.3713 -PotEng = -3991.0965 E_bond = 2.5375 E_angle = 3.0234 -E_dihed = 0.7150 E_impro = 0.0000 E_vdwl = 797.7351 -E_coul = 14631.6176 E_long = -19426.7251 Press = 766.2138 -Volume = 10921.5738 -SHAKE stats (type/ave/delta) on step 2310000 - 2 1.08983 3.11906e-06 - 4 0.944855 0 - 5 0.999848 6.31413e-06 - 6 109.47 0.000726563 ----------------- Step 2310000 ----- CPU = 6349.9681 (sec) ---------------- -TotEng = -3325.3250 KinEng = 661.6710 Temp = 305.4728 -PotEng = -3986.9960 E_bond = 0.4903 E_angle = 5.9643 -E_dihed = 0.1293 E_impro = 0.0000 E_vdwl = 794.8979 -E_coul = 14634.4730 E_long = -19422.9507 Press = 713.5382 -Volume = 10785.9412 -SHAKE stats (type/ave/delta) on step 2315000 - 2 1.09001 2.92776e-06 - 4 0.945013 0 - 5 1.00001 7.34898e-06 - 6 109.47 0.000695686 ----------------- Step 2315000 ----- CPU = 6364.1289 (sec) ---------------- -TotEng = -3403.6128 KinEng = 644.2320 Temp = 297.4218 -PotEng = -4047.8449 E_bond = 0.3735 E_angle = 4.7523 -E_dihed = 0.4777 E_impro = 0.0000 E_vdwl = 769.4480 -E_coul = 14600.9843 E_long = -19423.8807 Press = -429.1274 -Volume = 10913.6254 -SHAKE stats (type/ave/delta) on step 2320000 - 2 1.09001 1.8202e-06 + 5 1.00002 6.40943e-06 + 6 109.47 0.00058672 +---------------- Step 45000 ----- CPU = 146.4496 (sec) ---------------- +TotEng = -3340.3859 KinEng = 652.0009 Temp = 301.0084 +PotEng = -3992.3869 E_bond = 1.2376 E_angle = 2.8734 +E_dihed = 0.1264 E_impro = 0.0000 E_vdwl = 754.6586 +E_coul = 14761.1078 E_long = -19512.3907 Press = -73.9869 +Volume = 10785.6085 +SHAKE stats (type/ave/delta) on step 50000 + 2 1.09001 8.84108e-07 4 0.945007 0 - 5 1.00001 8.60048e-06 - 6 109.47 0.000683098 ----------------- Step 2320000 ----- CPU = 6377.9742 (sec) ---------------- -TotEng = -3240.0903 KinEng = 686.0779 Temp = 316.7407 -PotEng = -3926.1682 E_bond = 1.3736 E_angle = 3.1225 -E_dihed = 0.4038 E_impro = 0.0000 E_vdwl = 734.8587 -E_coul = 14757.0747 E_long = -19423.0016 Press = 190.2228 -Volume = 10803.7291 -SHAKE stats (type/ave/delta) on step 2325000 - 2 1.09011 1.20077e-06 - 4 0.945096 0 - 5 1.0001 4.50716e-06 - 6 109.47 0.000427959 ----------------- Step 2325000 ----- CPU = 6392.2000 (sec) ---------------- -TotEng = -3361.6412 KinEng = 637.6422 Temp = 294.3795 -PotEng = -3999.2834 E_bond = 0.9764 E_angle = 2.2120 -E_dihed = 0.6402 E_impro = 0.0000 E_vdwl = 762.5651 -E_coul = 14655.4489 E_long = -19421.1260 Press = -189.4967 -Volume = 11066.7636 -SHAKE stats (type/ave/delta) on step 2330000 - 2 1.09004 1.11284e-07 - 4 0.945039 0 - 5 1.00004 4.58416e-06 - 6 109.47 0.000441207 ----------------- Step 2330000 ----- CPU = 6406.1837 (sec) ---------------- -TotEng = -3308.9639 KinEng = 669.7528 Temp = 309.2039 -PotEng = -3978.7166 E_bond = 0.6054 E_angle = 4.6174 -E_dihed = 0.6080 E_impro = 0.0000 E_vdwl = 795.7009 -E_coul = 14644.4470 E_long = -19424.6954 Press = 488.0523 -Volume = 11030.4163 -SHAKE stats (type/ave/delta) on step 2335000 - 2 1.08993 9.75781e-07 - 4 0.944938 0 - 5 0.999936 6.143e-06 - 6 109.47 0.00059359 ----------------- Step 2335000 ----- CPU = 6420.3095 (sec) ---------------- -TotEng = -3413.5676 KinEng = 641.0959 Temp = 295.9739 -PotEng = -4054.6635 E_bond = 0.4929 E_angle = 3.3752 -E_dihed = 1.5544 E_impro = 0.0000 E_vdwl = 773.5611 -E_coul = 14589.9714 E_long = -19423.6184 Press = -25.0754 -Volume = 10695.7521 -SHAKE stats (type/ave/delta) on step 2340000 - 2 1.09 3.30094e-07 - 4 0.945 0 - 5 1 4.35721e-06 - 6 109.47 0.000361972 ----------------- Step 2340000 ----- CPU = 6434.3327 (sec) ---------------- -TotEng = -3364.4098 KinEng = 671.8632 Temp = 310.1782 -PotEng = -4036.2730 E_bond = 0.2822 E_angle = 6.4556 -E_dihed = 0.8645 E_impro = 0.0000 E_vdwl = 749.4501 -E_coul = 14627.9698 E_long = -19421.2951 Press = -802.7284 -Volume = 10993.4136 -SHAKE stats (type/ave/delta) on step 2345000 - 2 1.08993 1.19969e-06 + 5 1.00001 6.02348e-06 + 6 109.47 0.000473291 +---------------- Step 50000 ----- CPU = 163.5312 (sec) ---------------- +TotEng = -3328.9077 KinEng = 655.4982 Temp = 302.6230 +PotEng = -3984.4059 E_bond = 0.9214 E_angle = 5.8033 +E_dihed = 0.1574 E_impro = 0.0000 E_vdwl = 819.8576 +E_coul = 14702.3622 E_long = -19513.5077 Press = 1438.4696 +Volume = 10885.5741 +SHAKE stats (type/ave/delta) on step 55000 + 2 1.08997 2.96419e-06 + 4 0.944975 0 + 5 0.999973 5.95482e-06 + 6 109.47 0.000621854 +---------------- Step 55000 ----- CPU = 180.7398 (sec) ---------------- +TotEng = -3378.2283 KinEng = 663.0962 Temp = 306.1308 +PotEng = -4041.3244 E_bond = 0.4524 E_angle = 0.8487 +E_dihed = 0.4312 E_impro = 0.0000 E_vdwl = 753.6032 +E_coul = 14715.6582 E_long = -19512.3180 Press = -530.5626 +Volume = 10851.4543 +SHAKE stats (type/ave/delta) on step 60000 + 2 1.0899 8.72362e-07 + 4 0.944911 0 + 5 0.999907 3.77517e-06 + 6 109.47 0.000384255 +---------------- Step 60000 ----- CPU = 197.6926 (sec) ---------------- +TotEng = -3383.4320 KinEng = 652.8343 Temp = 301.3932 +PotEng = -4036.2664 E_bond = 0.8477 E_angle = 4.2891 +E_dihed = 0.2475 E_impro = 0.0000 E_vdwl = 796.4487 +E_coul = 14674.7215 E_long = -19512.8208 Press = 249.3436 +Volume = 10968.1202 +SHAKE stats (type/ave/delta) on step 65000 + 2 1.08989 3.59017e-06 + 4 0.944904 0 + 5 0.999896 9.65934e-06 + 6 109.47 0.000982048 +---------------- Step 65000 ----- CPU = 214.7049 (sec) ---------------- +TotEng = -3371.3817 KinEng = 638.9704 Temp = 294.9927 +PotEng = -4010.3521 E_bond = 0.5107 E_angle = 2.9775 +E_dihed = 0.4888 E_impro = 0.0000 E_vdwl = 783.6030 +E_coul = 14712.0976 E_long = -19510.0297 Press = 176.2623 +Volume = 11031.5386 +SHAKE stats (type/ave/delta) on step 70000 + 2 1.08993 6.01376e-07 + 4 0.944935 0 + 5 0.999932 3.83762e-06 + 6 109.47 0.000456032 +---------------- Step 70000 ----- CPU = 231.8896 (sec) ---------------- +TotEng = -3431.4339 KinEng = 639.5764 Temp = 295.2724 +PotEng = -4071.0103 E_bond = 0.4670 E_angle = 4.7290 +E_dihed = 0.2452 E_impro = 0.0000 E_vdwl = 776.1376 +E_coul = 14660.0248 E_long = -19512.6139 Press = -210.5534 +Volume = 10912.7477 +SHAKE stats (type/ave/delta) on step 75000 + 2 1.08989 6.11709e-07 + 4 0.944901 0 + 5 0.999896 3.89425e-06 + 6 109.47 0.000438982 +---------------- Step 75000 ----- CPU = 248.8577 (sec) ---------------- +TotEng = -3400.8257 KinEng = 635.1926 Temp = 293.2486 +PotEng = -4036.0183 E_bond = 0.6852 E_angle = 4.4556 +E_dihed = 1.3601 E_impro = 0.0000 E_vdwl = 787.5797 +E_coul = 14682.8947 E_long = -19512.9936 Press = 97.7090 +Volume = 11096.5196 +SHAKE stats (type/ave/delta) on step 80000 + 2 1.09016 4.7194e-06 + 4 0.945139 0 + 5 1.00015 8.41451e-06 + 6 109.47 0.000796936 +---------------- Step 80000 ----- CPU = 265.9435 (sec) ---------------- +TotEng = -3353.2894 KinEng = 646.5855 Temp = 298.5083 +PotEng = -3999.8748 E_bond = 1.9573 E_angle = 4.2704 +E_dihed = 1.2505 E_impro = 0.0000 E_vdwl = 720.1205 +E_coul = 14783.4796 E_long = -19510.9531 Press = -932.9852 +Volume = 10962.8642 +SHAKE stats (type/ave/delta) on step 85000 + 2 1.08993 6.70224e-07 4 0.944942 0 - 5 0.999941 7.92027e-06 - 6 109.47 0.000549325 ----------------- Step 2345000 ----- CPU = 6448.0236 (sec) ---------------- -TotEng = -3319.7174 KinEng = 653.4654 Temp = 301.6846 -PotEng = -3973.1829 E_bond = 0.9284 E_angle = 4.2202 -E_dihed = 0.5950 E_impro = 0.0000 E_vdwl = 749.8403 -E_coul = 14690.6036 E_long = -19419.3704 Press = -92.6223 -Volume = 10979.4597 -SHAKE stats (type/ave/delta) on step 2350000 - 2 1.08999 6.8909e-07 - 4 0.94499 0 - 5 0.99999 4.89606e-06 - 6 109.47 0.000376926 ----------------- Step 2350000 ----- CPU = 6462.1673 (sec) ---------------- -TotEng = -3248.8442 KinEng = 658.3353 Temp = 303.9328 -PotEng = -3907.1796 E_bond = 0.2287 E_angle = 5.6228 -E_dihed = 0.6472 E_impro = 0.0000 E_vdwl = 748.5963 -E_coul = 14761.6680 E_long = -19423.9426 Press = 27.7943 -Volume = 11051.9488 -SHAKE stats (type/ave/delta) on step 2355000 - 2 1.09006 5.99338e-07 - 4 0.945056 0 - 5 1.00006 5.88853e-06 - 6 109.47 0.000509908 ----------------- Step 2355000 ----- CPU = 6476.0235 (sec) ---------------- -TotEng = -3265.2959 KinEng = 672.1470 Temp = 310.3092 -PotEng = -3937.4428 E_bond = 1.6704 E_angle = 12.0395 -E_dihed = 0.6126 E_impro = 0.0000 E_vdwl = 800.4385 -E_coul = 14668.1070 E_long = -19420.3109 Press = 1073.1204 -Volume = 10813.9219 -SHAKE stats (type/ave/delta) on step 2360000 - 2 1.09005 3.29546e-06 - 4 0.94504 0 - 5 1.00004 6.58375e-06 - 6 109.47 0.000676429 ----------------- Step 2360000 ----- CPU = 6490.4515 (sec) ---------------- -TotEng = -3383.9113 KinEng = 630.3345 Temp = 291.0057 -PotEng = -4014.2458 E_bond = 0.9669 E_angle = 6.0123 -E_dihed = 1.3393 E_impro = 0.0000 E_vdwl = 763.3326 -E_coul = 14638.0652 E_long = -19423.9622 Press = -565.4724 -Volume = 11014.7685 -SHAKE stats (type/ave/delta) on step 2365000 - 2 1.09004 7.15959e-06 - 4 0.945037 0 - 5 1.00004 1.38003e-05 - 6 109.47 0.00132636 ----------------- Step 2365000 ----- CPU = 6504.3641 (sec) ---------------- -TotEng = -3343.8817 KinEng = 668.3997 Temp = 308.5793 -PotEng = -4012.2815 E_bond = 0.5309 E_angle = 3.5429 -E_dihed = 0.1053 E_impro = 0.0000 E_vdwl = 815.2020 -E_coul = 14591.4454 E_long = -19423.1079 Press = 1274.6307 -Volume = 10753.5980 -SHAKE stats (type/ave/delta) on step 2370000 - 2 1.08995 7.22025e-07 - 4 0.94496 0 - 5 0.999958 4.46522e-06 - 6 109.47 0.000423174 ----------------- Step 2370000 ----- CPU = 6518.4472 (sec) ---------------- -TotEng = -3402.2407 KinEng = 650.6366 Temp = 300.3786 -PotEng = -4052.8773 E_bond = 0.3623 E_angle = 4.7182 -E_dihed = 0.4689 E_impro = 0.0000 E_vdwl = 754.4029 -E_coul = 14612.5865 E_long = -19425.4161 Press = -143.8644 -Volume = 10703.1364 -SHAKE stats (type/ave/delta) on step 2375000 - 2 1.09005 3.42834e-07 - 4 0.945041 0 - 5 1.00004 3.94918e-06 - 6 109.47 0.000377761 ----------------- Step 2375000 ----- CPU = 6532.8538 (sec) ---------------- -TotEng = -3352.5621 KinEng = 682.9705 Temp = 315.3061 -PotEng = -4035.5326 E_bond = 1.2683 E_angle = 4.5388 -E_dihed = 0.2481 E_impro = 0.0000 E_vdwl = 780.8982 -E_coul = 14603.8895 E_long = -19426.3755 Press = 133.5115 -Volume = 10863.5178 -SHAKE stats (type/ave/delta) on step 2380000 - 2 1.09005 8.7821e-07 - 4 0.945046 0 - 5 1.00005 4.49839e-06 - 6 109.47 0.000374043 ----------------- Step 2380000 ----- CPU = 6546.5455 (sec) ---------------- -TotEng = -3415.4615 KinEng = 634.6268 Temp = 292.9874 -PotEng = -4050.0884 E_bond = 1.6237 E_angle = 4.8731 -E_dihed = 0.5768 E_impro = 0.0000 E_vdwl = 852.3755 -E_coul = 14514.0113 E_long = -19423.5489 Press = 1390.4032 -Volume = 10681.3968 -SHAKE stats (type/ave/delta) on step 2385000 - 2 1.08987 8.01185e-07 - 4 0.944892 0 - 5 0.999886 4.43498e-06 - 6 109.47 0.000372548 ----------------- Step 2385000 ----- CPU = 6560.3340 (sec) ---------------- -TotEng = -3362.1326 KinEng = 641.0151 Temp = 295.9366 -PotEng = -4003.1477 E_bond = 0.7477 E_angle = 2.2048 -E_dihed = 0.4838 E_impro = 0.0000 E_vdwl = 744.0323 -E_coul = 14672.6484 E_long = -19423.2647 Press = -173.3037 -Volume = 10737.0154 -SHAKE stats (type/ave/delta) on step 2390000 - 2 1.08998 3.01261e-06 - 4 0.944983 0 - 5 0.999983 6.84358e-06 - 6 109.47 0.000615977 ----------------- Step 2390000 ----- CPU = 6573.8597 (sec) ---------------- -TotEng = -3302.5056 KinEng = 653.8627 Temp = 301.8680 -PotEng = -3956.3683 E_bond = 0.0098 E_angle = 3.5470 -E_dihed = 0.7177 E_impro = 0.0000 E_vdwl = 731.2423 -E_coul = 14730.1540 E_long = -19422.0390 Press = -546.2636 -Volume = 11235.3671 -SHAKE stats (type/ave/delta) on step 2395000 - 2 1.08998 1.33155e-06 - 4 0.944983 1.44329e-15 - 5 0.999984 4.44327e-06 - 6 109.47 0.000506105 ----------------- Step 2395000 ----- CPU = 6586.8780 (sec) ---------------- -TotEng = -3368.5172 KinEng = 641.4416 Temp = 296.1335 -PotEng = -4009.9588 E_bond = 0.4295 E_angle = 4.5963 -E_dihed = 0.1425 E_impro = 0.0000 E_vdwl = 765.9822 -E_coul = 14643.0405 E_long = -19424.1498 Press = -274.7630 -Volume = 11021.5048 -SHAKE stats (type/ave/delta) on step 2400000 - 2 1.08996 1.02019e-06 - 4 0.944964 0 - 5 0.999962 4.80035e-06 - 6 109.47 0.000399291 ----------------- Step 2400000 ----- CPU = 6599.7825 (sec) ---------------- -TotEng = -3328.2863 KinEng = 656.8808 Temp = 303.2613 -PotEng = -3985.1671 E_bond = 0.4449 E_angle = 1.8205 -E_dihed = 0.6118 E_impro = 0.0000 E_vdwl = 789.6982 -E_coul = 14644.6280 E_long = -19422.3705 Press = 624.3920 -Volume = 10937.4396 -SHAKE stats (type/ave/delta) on step 2405000 - 2 1.08995 1.00941e-06 - 4 0.94496 0 - 5 0.999959 3.8285e-06 - 6 109.47 0.000362241 ----------------- Step 2405000 ----- CPU = 6613.6615 (sec) ---------------- -TotEng = -3390.4484 KinEng = 665.6512 Temp = 307.3104 -PotEng = -4056.0996 E_bond = 0.6993 E_angle = 3.2143 -E_dihed = 1.0604 E_impro = 0.0000 E_vdwl = 813.3595 -E_coul = 14552.2708 E_long = -19426.7039 Press = 568.4693 -Volume = 10736.8631 -SHAKE stats (type/ave/delta) on step 2410000 - 2 1.09002 2.18118e-07 - 4 0.945017 0 - 5 1.00002 5.29654e-06 - 6 109.47 0.000485747 ----------------- Step 2410000 ----- CPU = 6627.6523 (sec) ---------------- -TotEng = -3346.6558 KinEng = 643.8068 Temp = 297.2255 -PotEng = -3990.4626 E_bond = 1.9885 E_angle = 5.8473 -E_dihed = 0.7932 E_impro = 0.0000 E_vdwl = 814.1264 -E_coul = 14611.6333 E_long = -19424.8513 Press = 1342.5929 -Volume = 10728.7180 -SHAKE stats (type/ave/delta) on step 2415000 - 2 1.08987 3.60001e-06 - 4 0.944884 0 - 5 0.999878 6.64115e-06 - 6 109.47 0.000691271 ----------------- Step 2415000 ----- CPU = 6642.2264 (sec) ---------------- -TotEng = -3315.4909 KinEng = 666.1382 Temp = 307.5352 -PotEng = -3981.6291 E_bond = 0.5677 E_angle = 5.5353 -E_dihed = 0.2041 E_impro = 0.0000 E_vdwl = 735.3411 -E_coul = 14699.6034 E_long = -19422.8807 Press = -733.6592 -Volume = 11007.1719 -SHAKE stats (type/ave/delta) on step 2420000 - 2 1.0899 8.87213e-06 + 5 0.999939 5.56685e-06 + 6 109.47 0.00040591 +---------------- Step 85000 ----- CPU = 282.8263 (sec) ---------------- +TotEng = -3382.4529 KinEng = 630.1106 Temp = 290.9024 +PotEng = -4012.5635 E_bond = 0.1977 E_angle = 3.7242 +E_dihed = 0.3789 E_impro = 0.0000 E_vdwl = 724.5138 +E_coul = 14768.5916 E_long = -19509.9696 Press = -1443.1402 +Volume = 11185.6646 +SHAKE stats (type/ave/delta) on step 90000 + 2 1.09006 2.06574e-06 + 4 0.945058 0 + 5 1.00006 6.66194e-06 + 6 109.47 0.000609314 +---------------- Step 90000 ----- CPU = 299.3655 (sec) ---------------- +TotEng = -3404.7912 KinEng = 652.9085 Temp = 301.4274 +PotEng = -4057.6997 E_bond = 0.0976 E_angle = 3.6948 +E_dihed = 0.3424 E_impro = 0.0000 E_vdwl = 797.6886 +E_coul = 14652.1613 E_long = -19511.6845 Press = 336.1002 +Volume = 10932.8638 +SHAKE stats (type/ave/delta) on step 95000 + 2 1.09001 4.63326e-07 + 4 0.945007 0 + 5 1.00001 4.53606e-06 + 6 109.47 0.000359815 +---------------- Step 95000 ----- CPU = 316.1121 (sec) ---------------- +TotEng = -3369.7267 KinEng = 628.6288 Temp = 290.2182 +PotEng = -3998.3554 E_bond = 0.0167 E_angle = 2.7403 +E_dihed = 0.0450 E_impro = 0.0000 E_vdwl = 788.2342 +E_coul = 14724.6480 E_long = -19514.0396 Press = 241.0936 +Volume = 11052.1964 +SHAKE stats (type/ave/delta) on step 100000 + 2 1.09013 2.57947e-06 + 4 0.945117 0 + 5 1.00012 6.34093e-06 + 6 109.47 0.000508259 +---------------- Step 100000 ----- CPU = 332.6555 (sec) ---------------- +TotEng = -3373.5686 KinEng = 640.2886 Temp = 295.6012 +PotEng = -4013.8572 E_bond = 0.1762 E_angle = 3.2351 +E_dihed = 1.9328 E_impro = 0.0000 E_vdwl = 738.1254 +E_coul = 14752.5030 E_long = -19509.8298 Press = -819.2435 +Volume = 11000.2126 +SHAKE stats (type/ave/delta) on step 105000 + 2 1.08998 5.04982e-07 + 4 0.944985 0 + 5 0.999985 4.71999e-06 + 6 109.47 0.000385072 +---------------- Step 105000 ----- CPU = 349.4388 (sec) ---------------- +TotEng = -3329.8698 KinEng = 671.5793 Temp = 310.0471 +PotEng = -4001.4491 E_bond = 0.2036 E_angle = 1.7652 +E_dihed = 1.0761 E_impro = 0.0000 E_vdwl = 741.7362 +E_coul = 14764.4901 E_long = -19510.7202 Press = -367.4487 +Volume = 10914.2346 +SHAKE stats (type/ave/delta) on step 110000 + 2 1.09022 7.64171e-06 + 4 0.945194 0 + 5 1.0002 1.50723e-05 + 6 109.47 0.00112379 +---------------- Step 110000 ----- CPU = 366.3498 (sec) ---------------- +TotEng = -3343.6953 KinEng = 684.5343 Temp = 316.0281 +PotEng = -4028.2295 E_bond = 0.2815 E_angle = 5.3275 +E_dihed = 0.2886 E_impro = 0.0000 E_vdwl = 754.6691 +E_coul = 14722.3530 E_long = -19511.1492 Press = -745.4725 +Volume = 10941.4517 +SHAKE stats (type/ave/delta) on step 115000 + 2 1.09004 1.68656e-06 + 4 0.945035 0 + 5 1.00004 9.69742e-06 + 6 109.47 0.000552822 +---------------- Step 115000 ----- CPU = 383.1183 (sec) ---------------- +TotEng = -3284.5221 KinEng = 628.9685 Temp = 290.3751 +PotEng = -3913.4906 E_bond = 0.8680 E_angle = 8.0183 +E_dihed = 1.2967 E_impro = 0.0000 E_vdwl = 717.9661 +E_coul = 14871.1382 E_long = -19512.7779 Press = -871.5790 +Volume = 11262.8944 +SHAKE stats (type/ave/delta) on step 120000 + 2 1.09002 2.51126e-07 + 4 0.945018 0 + 5 1.00002 3.97181e-06 + 6 109.47 0.000372215 +---------------- Step 120000 ----- CPU = 400.0715 (sec) ---------------- +TotEng = -3420.0976 KinEng = 629.6622 Temp = 290.6954 +PotEng = -4049.7598 E_bond = 0.7673 E_angle = 4.0931 +E_dihed = 1.3341 E_impro = 0.0000 E_vdwl = 793.2688 +E_coul = 14661.3432 E_long = -19510.5664 Press = 54.1763 +Volume = 10898.1399 +SHAKE stats (type/ave/delta) on step 125000 + 2 1.08992 1.9666e-06 + 4 0.944933 0 + 5 0.99993 1.14579e-05 + 6 109.47 0.00112649 +---------------- Step 125000 ----- CPU = 416.7375 (sec) ---------------- +TotEng = -3344.8601 KinEng = 664.9613 Temp = 306.9918 +PotEng = -4009.8214 E_bond = 0.2687 E_angle = 3.9016 +E_dihed = 0.3025 E_impro = 0.0000 E_vdwl = 821.2973 +E_coul = 14675.5203 E_long = -19511.1117 Press = 851.1867 +Volume = 11032.9837 +SHAKE stats (type/ave/delta) on step 130000 + 2 1.09 4.31605e-07 + 4 0.944999 0 + 5 1 4.10334e-06 + 6 109.47 0.000360378 +---------------- Step 130000 ----- CPU = 432.0258 (sec) ---------------- +TotEng = -3317.0472 KinEng = 666.8142 Temp = 307.8473 +PotEng = -3983.8613 E_bond = 0.5737 E_angle = 2.2814 +E_dihed = 1.4423 E_impro = 0.0000 E_vdwl = 785.5579 +E_coul = 14737.9620 E_long = -19511.6786 Press = 275.7891 +Volume = 11050.2582 +SHAKE stats (type/ave/delta) on step 135000 + 2 1.08993 1.0324e-07 + 4 0.944938 0 + 5 0.999936 4.00168e-06 + 6 109.47 0.000381482 +---------------- Step 135000 ----- CPU = 447.2150 (sec) ---------------- +TotEng = -3356.9234 KinEng = 639.7787 Temp = 295.3658 +PotEng = -3996.7021 E_bond = 0.1589 E_angle = 3.6455 +E_dihed = 1.5565 E_impro = 0.0000 E_vdwl = 768.0773 +E_coul = 14743.8738 E_long = -19514.0141 Press = 334.2211 +Volume = 10812.5171 +SHAKE stats (type/ave/delta) on step 140000 + 2 1.08996 3.54364e-06 + 4 0.944971 0 + 5 0.999968 8.45291e-06 + 6 109.47 0.000834713 +---------------- Step 140000 ----- CPU = 462.6304 (sec) ---------------- +TotEng = -3417.3886 KinEng = 625.0661 Temp = 288.5735 +PotEng = -4042.4547 E_bond = 0.1323 E_angle = 5.9527 +E_dihed = 0.1083 E_impro = 0.0000 E_vdwl = 833.3873 +E_coul = 14632.6978 E_long = -19514.7331 Press = 638.0896 +Volume = 11001.0612 +SHAKE stats (type/ave/delta) on step 145000 + 2 1.08987 2.52369e-06 + 4 0.944889 0 + 5 0.999883 7.64735e-06 + 6 109.47 0.000540758 +---------------- Step 145000 ----- CPU = 477.8022 (sec) ---------------- +TotEng = -3401.1257 KinEng = 647.8002 Temp = 299.0691 +PotEng = -4048.9260 E_bond = 0.0038 E_angle = 3.9682 +E_dihed = 0.0784 E_impro = 0.0000 E_vdwl = 839.2913 +E_coul = 14619.3126 E_long = -19511.5804 Press = 942.3687 +Volume = 10959.3654 +SHAKE stats (type/ave/delta) on step 150000 + 2 1.09006 5.05664e-06 + 4 0.945052 0 + 5 1.00006 1.293e-05 + 6 109.47 0.0010291 +---------------- Step 150000 ----- CPU = 493.2629 (sec) ---------------- +TotEng = -3355.8660 KinEng = 632.9666 Temp = 292.2209 +PotEng = -3988.8325 E_bond = 1.1202 E_angle = 5.4144 +E_dihed = 0.5518 E_impro = 0.0000 E_vdwl = 768.2961 +E_coul = 14746.7920 E_long = -19511.0070 Press = -213.0377 +Volume = 11016.1851 +SHAKE stats (type/ave/delta) on step 155000 + 2 1.08998 7.34001e-07 + 4 0.944981 0 + 5 0.999981 4.89451e-06 + 6 109.47 0.000459302 +---------------- Step 155000 ----- CPU = 510.2190 (sec) ---------------- +TotEng = -3381.8726 KinEng = 616.5167 Temp = 284.6265 +PotEng = -3998.3894 E_bond = 0.8030 E_angle = 4.3553 +E_dihed = 0.0863 E_impro = 0.0000 E_vdwl = 767.7159 +E_coul = 14739.1812 E_long = -19510.5310 Press = 87.2769 +Volume = 10919.4180 +SHAKE stats (type/ave/delta) on step 160000 + 2 1.08994 3.32403e-06 + 4 0.944948 0 + 5 0.999945 1.50659e-05 + 6 109.47 0.00111724 +---------------- Step 160000 ----- CPU = 526.9492 (sec) ---------------- +TotEng = -3296.9420 KinEng = 696.4698 Temp = 321.5383 +PotEng = -3993.4118 E_bond = 0.7596 E_angle = 4.0995 +E_dihed = 1.7638 E_impro = 0.0000 E_vdwl = 727.1386 +E_coul = 14784.8983 E_long = -19512.0717 Press = -622.7612 +Volume = 10918.5435 +SHAKE stats (type/ave/delta) on step 165000 + 2 1.09017 8.56109e-07 + 4 0.945145 0 + 5 1.00015 8.97022e-06 + 6 109.47 0.000828983 +---------------- Step 165000 ----- CPU = 543.8915 (sec) ---------------- +TotEng = -3353.1062 KinEng = 653.1302 Temp = 301.5298 +PotEng = -4006.2364 E_bond = 0.9080 E_angle = 4.2412 +E_dihed = 0.8002 E_impro = 0.0000 E_vdwl = 773.2348 +E_coul = 14726.0121 E_long = -19511.4327 Press = -221.5327 +Volume = 11089.0012 +SHAKE stats (type/ave/delta) on step 170000 + 2 1.09012 7.76656e-08 + 4 0.9451 0 + 5 1.00011 3.52511e-06 + 6 109.47 0.00035189 +---------------- Step 170000 ----- CPU = 560.8976 (sec) ---------------- +TotEng = -3437.9764 KinEng = 618.9946 Temp = 285.7704 +PotEng = -4056.9710 E_bond = 0.2887 E_angle = 3.1143 +E_dihed = 1.4985 E_impro = 0.0000 E_vdwl = 717.4619 +E_coul = 14731.0049 E_long = -19510.3393 Press = -1613.7841 +Volume = 10949.8432 +SHAKE stats (type/ave/delta) on step 175000 + 2 1.09 3.78958e-06 + 4 0.945002 0 + 5 1 7.0714e-06 + 6 109.47 0.000609983 +---------------- Step 175000 ----- CPU = 577.8933 (sec) ---------------- +TotEng = -3358.8415 KinEng = 664.5103 Temp = 306.7836 +PotEng = -4023.3518 E_bond = 1.7314 E_angle = 4.8238 +E_dihed = 2.6318 E_impro = 0.0000 E_vdwl = 775.2502 +E_coul = 14698.3433 E_long = -19506.1323 Press = -313.4391 +Volume = 11078.6247 +SHAKE stats (type/ave/delta) on step 180000 + 2 1.08995 8.72771e-07 + 4 0.944957 0 + 5 0.999955 6.65685e-06 + 6 109.47 0.000439247 +---------------- Step 180000 ----- CPU = 594.8071 (sec) ---------------- +TotEng = -3333.1916 KinEng = 643.5697 Temp = 297.1160 +PotEng = -3976.7613 E_bond = 1.9385 E_angle = 3.0059 +E_dihed = 1.0222 E_impro = 0.0000 E_vdwl = 771.5606 +E_coul = 14758.8353 E_long = -19513.1237 Press = 55.1479 +Volume = 11197.4867 +SHAKE stats (type/ave/delta) on step 185000 + 2 1.08989 2.0052e-06 + 4 0.944909 0 + 5 0.999904 7.59828e-06 + 6 109.47 0.000628969 +---------------- Step 185000 ----- CPU = 611.8546 (sec) ---------------- +TotEng = -3357.8358 KinEng = 643.1984 Temp = 296.9446 +PotEng = -4001.0342 E_bond = 0.0168 E_angle = 3.6566 +E_dihed = 0.6860 E_impro = 0.0000 E_vdwl = 806.7641 +E_coul = 14698.3534 E_long = -19510.5111 Press = 838.8344 +Volume = 10950.1690 +SHAKE stats (type/ave/delta) on step 190000 + 2 1.08991 9.32209e-07 + 4 0.94492 0 + 5 0.999916 5.60512e-06 + 6 109.47 0.000508052 +---------------- Step 190000 ----- CPU = 628.9127 (sec) ---------------- +TotEng = -3419.1495 KinEng = 612.8269 Temp = 282.9230 +PotEng = -4031.9763 E_bond = 0.3588 E_angle = 3.6487 +E_dihed = 0.2641 E_impro = 0.0000 E_vdwl = 756.5502 +E_coul = 14718.7316 E_long = -19511.5298 Press = -890.2534 +Volume = 11103.7764 +SHAKE stats (type/ave/delta) on step 195000 + 2 1.08991 3.07379e-07 4 0.944918 0 - 5 0.999912 9.48557e-06 - 6 109.47 0.00112953 ----------------- Step 2420000 ----- CPU = 6656.6104 (sec) ---------------- -TotEng = -3314.5590 KinEng = 665.6613 Temp = 307.3150 -PotEng = -3980.2203 E_bond = 0.4376 E_angle = 3.9316 -E_dihed = 1.0586 E_impro = 0.0000 E_vdwl = 708.6212 -E_coul = 14728.6159 E_long = -19422.8852 Press = -982.5112 -Volume = 10907.5629 -SHAKE stats (type/ave/delta) on step 2425000 - 2 1.08995 2.98548e-06 - 4 0.944953 0 - 5 0.999952 1.08285e-05 - 6 109.47 0.000901051 ----------------- Step 2425000 ----- CPU = 6670.2753 (sec) ---------------- -TotEng = -3290.8747 KinEng = 655.8713 Temp = 302.7953 -PotEng = -3946.7460 E_bond = 0.1685 E_angle = 6.3146 -E_dihed = 0.2044 E_impro = 0.0000 E_vdwl = 784.7728 -E_coul = 14685.7170 E_long = -19423.9234 Press = 819.1515 -Volume = 11010.9945 -SHAKE stats (type/ave/delta) on step 2430000 - 2 1.09 2.05953e-06 - 4 0.945001 0 - 5 1 9.45619e-06 - 6 109.47 0.000747006 ----------------- Step 2430000 ----- CPU = 6683.9688 (sec) ---------------- -TotEng = -3394.1807 KinEng = 657.6970 Temp = 303.6382 -PotEng = -4051.8778 E_bond = 0.5266 E_angle = 6.9015 -E_dihed = 2.1283 E_impro = 0.0000 E_vdwl = 810.8986 -E_coul = 14548.9181 E_long = -19421.2510 Press = 297.8319 -Volume = 10974.9943 -SHAKE stats (type/ave/delta) on step 2435000 - 2 1.08988 1.25623e-06 - 4 0.944898 0 - 5 0.999893 5.86155e-06 - 6 109.47 0.00046705 ----------------- Step 2435000 ----- CPU = 6697.7624 (sec) ---------------- -TotEng = -3341.4202 KinEng = 670.4814 Temp = 309.5403 -PotEng = -4011.9017 E_bond = 1.6073 E_angle = 5.7196 -E_dihed = 1.2866 E_impro = 0.0000 E_vdwl = 713.7500 -E_coul = 14690.9439 E_long = -19425.2091 Press = -1382.3209 -Volume = 11006.9211 -SHAKE stats (type/ave/delta) on step 2440000 - 2 1.09009 1.41602e-06 - 4 0.945078 0 - 5 1.00008 4.56267e-06 - 6 109.47 0.000610558 ----------------- Step 2440000 ----- CPU = 6710.9677 (sec) ---------------- -TotEng = -3230.4587 KinEng = 685.2121 Temp = 316.3410 -PotEng = -3915.6708 E_bond = 0.1760 E_angle = 3.3099 -E_dihed = 0.1790 E_impro = 0.0000 E_vdwl = 710.9823 -E_coul = 14795.3486 E_long = -19425.6665 Press = -508.5925 -Volume = 11144.6824 -SHAKE stats (type/ave/delta) on step 2445000 - 2 1.09003 1.69485e-06 - 4 0.945029 0 - 5 1.00003 7.053e-06 - 6 109.47 0.00061847 ----------------- Step 2445000 ----- CPU = 6724.3137 (sec) ---------------- -TotEng = -3361.3104 KinEng = 645.0763 Temp = 297.8116 -PotEng = -4006.3868 E_bond = 0.5290 E_angle = 2.8748 -E_dihed = 0.1315 E_impro = 0.0000 E_vdwl = 794.4595 -E_coul = 14619.7668 E_long = -19424.1484 Press = 444.3685 -Volume = 10890.4868 -SHAKE stats (type/ave/delta) on step 2450000 - 2 1.09012 8.38042e-07 - 4 0.945104 0 - 5 1.00011 5.54423e-06 - 6 109.47 0.00042168 ----------------- Step 2450000 ----- CPU = 6738.2580 (sec) ---------------- -TotEng = -3395.4433 KinEng = 610.4982 Temp = 281.8479 -PotEng = -4005.9415 E_bond = 0.5240 E_angle = 6.2299 -E_dihed = 0.0986 E_impro = 0.0000 E_vdwl = 807.6162 -E_coul = 14603.5988 E_long = -19424.0090 Press = 904.4746 -Volume = 10708.0410 -SHAKE stats (type/ave/delta) on step 2455000 - 2 1.09004 1.45235e-06 - 4 0.945036 0 - 5 1.00004 4.86132e-06 - 6 109.47 0.000592806 ----------------- Step 2455000 ----- CPU = 6752.0347 (sec) ---------------- -TotEng = -3309.9286 KinEng = 629.7923 Temp = 290.7554 -PotEng = -3939.7209 E_bond = 0.4842 E_angle = 4.3962 -E_dihed = 0.1769 E_impro = 0.0000 E_vdwl = 727.2508 -E_coul = 14751.3912 E_long = -19423.4201 Press = -365.6890 -Volume = 10974.8005 -SHAKE stats (type/ave/delta) on step 2460000 - 2 1.09007 2.77296e-07 - 4 0.945059 0 - 5 1.00006 3.83379e-06 - 6 109.47 0.000351101 ----------------- Step 2460000 ----- CPU = 6765.9984 (sec) ---------------- -TotEng = -3308.7409 KinEng = 643.6975 Temp = 297.1750 -PotEng = -3952.4384 E_bond = 0.4737 E_angle = 4.1122 -E_dihed = 0.2493 E_impro = 0.0000 E_vdwl = 770.3448 -E_coul = 14695.5009 E_long = -19423.1192 Press = 583.3914 -Volume = 10841.4128 -SHAKE stats (type/ave/delta) on step 2465000 - 2 1.08992 1.52035e-06 + 5 0.999914 4.13258e-06 + 6 109.47 0.000400219 +---------------- Step 195000 ----- CPU = 645.9005 (sec) ---------------- +TotEng = -3335.5009 KinEng = 675.3413 Temp = 311.7840 +PotEng = -4010.8422 E_bond = 0.0666 E_angle = 5.9266 +E_dihed = 2.0243 E_impro = 0.0000 E_vdwl = 815.0282 +E_coul = 14677.9432 E_long = -19511.8312 Press = 1196.1663 +Volume = 10726.2703 +SHAKE stats (type/ave/delta) on step 200000 + 2 1.08999 3.3115e-06 + 4 0.94499 0 + 5 0.999991 7.32347e-06 + 6 109.47 0.000647549 +---------------- Step 200000 ----- CPU = 662.9468 (sec) ---------------- +TotEng = -3300.6847 KinEng = 668.3190 Temp = 308.5420 +PotEng = -3969.0037 E_bond = 0.4844 E_angle = 5.5956 +E_dihed = 0.7765 E_impro = 0.0000 E_vdwl = 719.7492 +E_coul = 14815.9534 E_long = -19511.5628 Press = -596.0286 +Volume = 10919.5678 +SHAKE stats (type/ave/delta) on step 205000 + 2 1.09 2.81024e-06 + 4 0.944997 0 + 5 1 1.07654e-05 + 6 109.47 0.00121095 +---------------- Step 205000 ----- CPU = 680.0644 (sec) ---------------- +TotEng = -3312.0295 KinEng = 643.5258 Temp = 297.0957 +PotEng = -3955.5553 E_bond = 0.3085 E_angle = 4.3343 +E_dihed = 0.4721 E_impro = 0.0000 E_vdwl = 745.2796 +E_coul = 14808.1889 E_long = -19514.1386 Press = -79.6444 +Volume = 10916.2105 +SHAKE stats (type/ave/delta) on step 210000 + 2 1.09002 3.13349e-06 + 4 0.945019 0 + 5 1.00002 7.03549e-06 + 6 109.47 0.000638552 +---------------- Step 210000 ----- CPU = 697.2052 (sec) ---------------- +TotEng = -3346.1631 KinEng = 641.9804 Temp = 296.3823 +PotEng = -3988.1435 E_bond = 0.6268 E_angle = 3.9551 +E_dihed = 2.6175 E_impro = 0.0000 E_vdwl = 740.1601 +E_coul = 14775.0876 E_long = -19510.5907 Press = -309.3427 +Volume = 10937.2124 +SHAKE stats (type/ave/delta) on step 215000 + 2 1.08992 3.02027e-07 4 0.944927 0 - 5 0.999925 5.44276e-06 - 6 109.47 0.000470902 ----------------- Step 2465000 ----- CPU = 6780.3326 (sec) ---------------- -TotEng = -3383.0179 KinEng = 648.5830 Temp = 299.4305 -PotEng = -4031.6009 E_bond = 0.2230 E_angle = 4.9324 -E_dihed = 1.1486 E_impro = 0.0000 E_vdwl = 749.5942 -E_coul = 14637.4885 E_long = -19424.9876 Press = -801.1406 -Volume = 10963.1029 -SHAKE stats (type/ave/delta) on step 2470000 - 2 1.09003 6.37676e-07 - 4 0.945026 0 - 5 1.00003 4.77564e-06 - 6 109.47 0.000392248 ----------------- Step 2470000 ----- CPU = 6794.8381 (sec) ---------------- -TotEng = -3382.6447 KinEng = 653.4786 Temp = 301.6906 -PotEng = -4036.1233 E_bond = 0.6505 E_angle = 5.1499 -E_dihed = 0.4001 E_impro = 0.0000 E_vdwl = 744.0784 -E_coul = 14637.5871 E_long = -19423.9894 Press = -648.4745 -Volume = 10729.7872 -SHAKE stats (type/ave/delta) on step 2475000 - 2 1.0899 1.496e-06 - 4 0.94491 0 - 5 0.999906 4.02814e-06 - 6 109.47 0.000417309 ----------------- Step 2475000 ----- CPU = 6808.6090 (sec) ---------------- -TotEng = -3396.8588 KinEng = 616.9005 Temp = 284.8037 -PotEng = -4013.7593 E_bond = 2.2160 E_angle = 3.3598 -E_dihed = 0.0233 E_impro = 0.0000 E_vdwl = 748.7115 -E_coul = 14655.3202 E_long = -19423.3901 Press = -479.2047 -Volume = 10857.9403 -SHAKE stats (type/ave/delta) on step 2480000 - 2 1.09006 7.28273e-07 + 5 0.999924 4.92211e-06 + 6 109.47 0.000418437 +---------------- Step 215000 ----- CPU = 714.0781 (sec) ---------------- +TotEng = -3378.9223 KinEng = 618.6503 Temp = 285.6115 +PotEng = -3997.5725 E_bond = 0.3729 E_angle = 5.1600 +E_dihed = 0.1258 E_impro = 0.0000 E_vdwl = 800.6910 +E_coul = 14706.2526 E_long = -19510.1749 Press = 693.5429 +Volume = 11021.7680 +SHAKE stats (type/ave/delta) on step 220000 + 2 1.09003 4.36421e-07 + 4 0.945024 0 + 5 1.00003 5.19759e-06 + 6 109.47 0.000386422 +---------------- Step 220000 ----- CPU = 730.9428 (sec) ---------------- +TotEng = -3289.7780 KinEng = 686.1284 Temp = 316.7640 +PotEng = -3975.9064 E_bond = 0.2292 E_angle = 5.0022 +E_dihed = 1.4067 E_impro = 0.0000 E_vdwl = 730.9466 +E_coul = 14797.9823 E_long = -19511.4735 Press = -666.4237 +Volume = 11160.2184 +SHAKE stats (type/ave/delta) on step 225000 + 2 1.08991 1.71101e-06 + 4 0.94492 0 + 5 0.999916 7.25987e-06 + 6 109.47 0.000558929 +---------------- Step 225000 ----- CPU = 747.2316 (sec) ---------------- +TotEng = -3376.2788 KinEng = 657.2388 Temp = 303.4266 +PotEng = -4033.5177 E_bond = 0.1140 E_angle = 3.0364 +E_dihed = 0.1067 E_impro = 0.0000 E_vdwl = 846.6649 +E_coul = 14628.7095 E_long = -19512.1491 Press = 924.7643 +Volume = 11217.3270 +SHAKE stats (type/ave/delta) on step 230000 + 2 1.08994 2.83312e-07 + 4 0.944948 0 + 5 0.999946 4.97586e-06 + 6 109.47 0.000424647 +---------------- Step 230000 ----- CPU = 763.7906 (sec) ---------------- +TotEng = -3345.5506 KinEng = 668.9781 Temp = 308.8463 +PotEng = -4014.5287 E_bond = 0.1349 E_angle = 2.3630 +E_dihed = 0.1876 E_impro = 0.0000 E_vdwl = 731.2273 +E_coul = 14762.3999 E_long = -19510.8414 Press = -853.7569 +Volume = 10996.8828 +SHAKE stats (type/ave/delta) on step 235000 + 2 1.08994 8.5225e-07 + 4 0.944952 0 + 5 0.99995 8.39018e-06 + 6 109.47 0.00069453 +---------------- Step 235000 ----- CPU = 780.3447 (sec) ---------------- +TotEng = -3318.5746 KinEng = 673.0842 Temp = 310.7419 +PotEng = -3991.6589 E_bond = 1.1039 E_angle = 2.4564 +E_dihed = 0.2128 E_impro = 0.0000 E_vdwl = 721.9958 +E_coul = 14794.5584 E_long = -19511.9861 Press = -992.2632 +Volume = 11104.4920 +SHAKE stats (type/ave/delta) on step 240000 + 2 1.08998 1.90485e-06 + 4 0.944986 0 + 5 0.999986 7.70553e-06 + 6 109.47 0.000763395 +---------------- Step 240000 ----- CPU = 797.5126 (sec) ---------------- +TotEng = -3340.6692 KinEng = 636.8987 Temp = 294.0362 +PotEng = -3977.5680 E_bond = 0.5325 E_angle = 2.7338 +E_dihed = 0.2707 E_impro = 0.0000 E_vdwl = 710.6384 +E_coul = 14821.9437 E_long = -19513.6871 Press = -1078.6760 +Volume = 10935.4366 +SHAKE stats (type/ave/delta) on step 245000 + 2 1.09002 8.28487e-07 + 4 0.945018 0 + 5 1.00002 7.43569e-06 + 6 109.47 0.000672992 +---------------- Step 245000 ----- CPU = 814.3206 (sec) ---------------- +TotEng = -3359.0188 KinEng = 636.5906 Temp = 293.8940 +PotEng = -3995.6094 E_bond = 0.3770 E_angle = 2.4285 +E_dihed = 0.9541 E_impro = 0.0000 E_vdwl = 786.0912 +E_coul = 14723.0241 E_long = -19508.4843 Press = 146.3068 +Volume = 11000.2401 +SHAKE stats (type/ave/delta) on step 250000 + 2 1.09011 7.86841e-07 + 4 0.945097 0 + 5 1.0001 5.99079e-06 + 6 109.47 0.000599695 +---------------- Step 250000 ----- CPU = 830.8673 (sec) ---------------- +TotEng = -3306.1216 KinEng = 654.4601 Temp = 302.1438 +PotEng = -3960.5817 E_bond = 0.0652 E_angle = 2.7902 +E_dihed = 0.5687 E_impro = 0.0000 E_vdwl = 774.4579 +E_coul = 14771.5395 E_long = -19510.0031 Press = 614.4735 +Volume = 11044.7025 +SHAKE stats (type/ave/delta) on step 255000 + 2 1.09 1.98754e-06 + 4 0.945003 0 + 5 1 6.59113e-06 + 6 109.47 0.000661247 +---------------- Step 255000 ----- CPU = 846.3784 (sec) ---------------- +TotEng = -3323.0012 KinEng = 676.7354 Temp = 312.4276 +PotEng = -3999.7367 E_bond = 0.2865 E_angle = 3.0364 +E_dihed = 0.9528 E_impro = 0.0000 E_vdwl = 751.4255 +E_coul = 14755.4340 E_long = -19510.8719 Press = -428.1260 +Volume = 10900.7920 +SHAKE stats (type/ave/delta) on step 260000 + 2 1.09001 1.85913e-06 + 4 0.945007 0 + 5 1.00001 6.45621e-06 + 6 109.47 0.000713545 +---------------- Step 260000 ----- CPU = 861.8043 (sec) ---------------- +TotEng = -3351.2206 KinEng = 640.0097 Temp = 295.4724 +PotEng = -3991.2302 E_bond = 0.4156 E_angle = 5.3551 +E_dihed = 0.3383 E_impro = 0.0000 E_vdwl = 812.2610 +E_coul = 14703.3165 E_long = -19512.9167 Press = 1073.5822 +Volume = 10889.1580 +SHAKE stats (type/ave/delta) on step 265000 + 2 1.09002 2.9274e-06 + 4 0.945018 0 + 5 1.00002 8.46104e-06 + 6 109.47 0.000685486 +---------------- Step 265000 ----- CPU = 877.1671 (sec) ---------------- +TotEng = -3348.9054 KinEng = 657.0725 Temp = 303.3498 +PotEng = -4005.9779 E_bond = 1.0278 E_angle = 4.0307 +E_dihed = 0.6831 E_impro = 0.0000 E_vdwl = 783.0839 +E_coul = 14714.4843 E_long = -19509.2877 Press = 600.5071 +Volume = 10918.2729 +SHAKE stats (type/ave/delta) on step 270000 + 2 1.08999 5.70551e-07 + 4 0.94499 0 + 5 0.999991 4.13334e-06 + 6 109.47 0.000370824 +---------------- Step 270000 ----- CPU = 892.4463 (sec) ---------------- +TotEng = -3323.0789 KinEng = 646.3566 Temp = 298.4026 +PotEng = -3969.4355 E_bond = 0.2554 E_angle = 5.8283 +E_dihed = 0.6522 E_impro = 0.0000 E_vdwl = 748.7898 +E_coul = 14786.0243 E_long = -19510.9854 Press = -195.9490 +Volume = 11046.7120 +SHAKE stats (type/ave/delta) on step 275000 + 2 1.09007 5.2832e-07 + 4 0.945063 0 + 5 1.00007 4.83014e-06 + 6 109.47 0.000376957 +---------------- Step 275000 ----- CPU = 907.8968 (sec) ---------------- +TotEng = -3312.0526 KinEng = 658.1700 Temp = 303.8565 +PotEng = -3970.2226 E_bond = 0.2551 E_angle = 3.5246 +E_dihed = 0.8077 E_impro = 0.0000 E_vdwl = 785.6046 +E_coul = 14750.8115 E_long = -19511.2261 Press = 671.2462 +Volume = 11078.5899 +SHAKE stats (type/ave/delta) on step 280000 + 2 1.09006 3.10544e-06 + 4 0.945055 0 + 5 1.00006 1.08457e-05 + 6 109.47 0.000868875 +---------------- Step 280000 ----- CPU = 924.5173 (sec) ---------------- +TotEng = -3398.2937 KinEng = 609.1173 Temp = 281.2104 +PotEng = -4007.4110 E_bond = 0.3429 E_angle = 2.3868 +E_dihed = 0.2113 E_impro = 0.0000 E_vdwl = 820.6517 +E_coul = 14678.6638 E_long = -19509.6675 Press = 930.0138 +Volume = 10974.0804 +SHAKE stats (type/ave/delta) on step 285000 + 2 1.08987 2.6457e-06 + 4 0.944883 0 + 5 0.999878 8.03661e-06 + 6 109.47 0.000695007 +---------------- Step 285000 ----- CPU = 941.0660 (sec) ---------------- +TotEng = -3384.3120 KinEng = 651.3564 Temp = 300.7109 +PotEng = -4035.6684 E_bond = 0.1865 E_angle = 1.6615 +E_dihed = 0.5115 E_impro = 0.0000 E_vdwl = 736.9026 +E_coul = 14736.4632 E_long = -19511.3937 Press = -1034.5370 +Volume = 11022.3972 +SHAKE stats (type/ave/delta) on step 290000 + 2 1.09015 1.14126e-06 + 4 0.945127 0 + 5 1.00014 6.82178e-06 + 6 109.47 0.000698171 +---------------- Step 290000 ----- CPU = 957.6254 (sec) ---------------- +TotEng = -3332.2955 KinEng = 620.4546 Temp = 286.4445 +PotEng = -3952.7500 E_bond = 0.5937 E_angle = 4.1426 +E_dihed = 1.7007 E_impro = 0.0000 E_vdwl = 696.1062 +E_coul = 14855.9956 E_long = -19511.2887 Press = -1236.5855 +Volume = 11062.2758 +SHAKE stats (type/ave/delta) on step 295000 + 2 1.08997 3.67619e-06 + 4 0.944973 0 + 5 0.99997 1.04995e-05 + 6 109.47 0.000965328 +---------------- Step 295000 ----- CPU = 974.4306 (sec) ---------------- +TotEng = -3256.7481 KinEng = 661.4652 Temp = 305.3778 +PotEng = -3918.2132 E_bond = 1.0636 E_angle = 2.4867 +E_dihed = 1.1270 E_impro = 0.0000 E_vdwl = 730.3392 +E_coul = 14859.2909 E_long = -19512.5207 Press = -70.1528 +Volume = 11065.2333 +SHAKE stats (type/ave/delta) on step 300000 + 2 1.08998 8.09089e-07 + 4 0.944979 0 + 5 0.99998 5.70657e-06 + 6 109.47 0.000685174 +---------------- Step 300000 ----- CPU = 991.1747 (sec) ---------------- +TotEng = -3387.7020 KinEng = 635.4179 Temp = 293.3526 +PotEng = -4023.1199 E_bond = 0.2331 E_angle = 4.2294 +E_dihed = 0.3515 E_impro = 0.0000 E_vdwl = 800.0369 +E_coul = 14682.5561 E_long = -19510.5269 Press = 532.8735 +Volume = 10912.2964 +SHAKE stats (type/ave/delta) on step 305000 + 2 1.08994 1.50039e-06 + 4 0.944944 0 + 5 0.999942 4.6946e-06 + 6 109.47 0.000437557 +---------------- Step 305000 ----- CPU = 1007.5895 (sec) ---------------- +TotEng = -3325.7310 KinEng = 637.2271 Temp = 294.1878 +PotEng = -3962.9582 E_bond = 0.0255 E_angle = 4.2143 +E_dihed = 1.0860 E_impro = 0.0000 E_vdwl = 768.5151 +E_coul = 14772.2463 E_long = -19509.0454 Press = 274.0375 +Volume = 11012.2435 +SHAKE stats (type/ave/delta) on step 310000 + 2 1.09 9.51727e-07 + 4 0.944998 0 + 5 1 6.53716e-06 + 6 109.47 0.000653634 +---------------- Step 310000 ----- CPU = 1023.9180 (sec) ---------------- +TotEng = -3316.8573 KinEng = 659.4991 Temp = 304.4701 +PotEng = -3976.3564 E_bond = 0.7672 E_angle = 2.9512 +E_dihed = 0.0267 E_impro = 0.0000 E_vdwl = 736.2826 +E_coul = 14796.3645 E_long = -19512.7487 Press = -242.1177 +Volume = 10785.0379 +SHAKE stats (type/ave/delta) on step 315000 + 2 1.08996 3.65023e-06 + 4 0.944968 0 + 5 0.999967 1.06647e-05 + 6 109.47 0.000911396 +---------------- Step 315000 ----- CPU = 1040.4542 (sec) ---------------- +TotEng = -3405.1390 KinEng = 635.0359 Temp = 293.1762 +PotEng = -4040.1749 E_bond = 0.1821 E_angle = 3.0462 +E_dihed = 0.1545 E_impro = 0.0000 E_vdwl = 807.1509 +E_coul = 14660.8761 E_long = -19511.5847 Press = 668.9048 +Volume = 10867.8484 +SHAKE stats (type/ave/delta) on step 320000 + 2 1.09006 6.72442e-07 + 4 0.945055 0 + 5 1.00006 4.45972e-06 + 6 109.47 0.000437223 +---------------- Step 320000 ----- CPU = 1057.0403 (sec) ---------------- +TotEng = -3397.1039 KinEng = 623.8499 Temp = 288.0120 +PotEng = -4020.9538 E_bond = 0.4950 E_angle = 4.3228 +E_dihed = 0.2769 E_impro = 0.0000 E_vdwl = 750.7171 +E_coul = 14734.2640 E_long = -19511.0298 Press = -559.7701 +Volume = 10985.0244 +SHAKE stats (type/ave/delta) on step 325000 + 2 1.08992 2.70292e-06 + 4 0.944934 0 + 5 0.999931 1.52959e-05 + 6 109.47 0.00125836 +---------------- Step 325000 ----- CPU = 1073.6025 (sec) ---------------- +TotEng = -3308.5200 KinEng = 655.0608 Temp = 302.4211 +PotEng = -3963.5808 E_bond = 0.9290 E_angle = 3.3162 +E_dihed = 0.7250 E_impro = 0.0000 E_vdwl = 793.1479 +E_coul = 14750.3455 E_long = -19512.0443 Press = 682.1301 +Volume = 10992.3907 +SHAKE stats (type/ave/delta) on step 330000 + 2 1.09003 5.08815e-06 + 4 0.945035 0 + 5 1.00003 9.80196e-06 + 6 109.47 0.000961528 +---------------- Step 330000 ----- CPU = 1090.7607 (sec) ---------------- +TotEng = -3337.6762 KinEng = 686.9246 Temp = 317.1316 +PotEng = -4024.6008 E_bond = 0.7107 E_angle = 4.4856 +E_dihed = 0.8150 E_impro = 0.0000 E_vdwl = 777.4744 +E_coul = 14703.6730 E_long = -19511.7594 Press = 65.4497 +Volume = 10951.1988 +SHAKE stats (type/ave/delta) on step 335000 + 2 1.09002 4.75927e-07 + 4 0.945022 0 + 5 1.00002 6.28748e-06 + 6 109.47 0.000406518 +---------------- Step 335000 ----- CPU = 1108.0853 (sec) ---------------- +TotEng = -3349.0671 KinEng = 658.4231 Temp = 303.9734 +PotEng = -4007.4902 E_bond = 0.2111 E_angle = 3.0474 +E_dihed = 0.8635 E_impro = 0.0000 E_vdwl = 762.6000 +E_coul = 14736.4077 E_long = -19510.6199 Press = -170.9823 +Volume = 11015.7734 +SHAKE stats (type/ave/delta) on step 340000 + 2 1.09006 1.54529e-06 + 4 0.945053 0 + 5 1.00006 6.35565e-06 + 6 109.47 0.000585033 +---------------- Step 340000 ----- CPU = 1124.8490 (sec) ---------------- +TotEng = -3320.9854 KinEng = 664.7650 Temp = 306.9012 +PotEng = -3985.7504 E_bond = 1.2952 E_angle = 3.0863 +E_dihed = 0.6531 E_impro = 0.0000 E_vdwl = 751.6328 +E_coul = 14770.7251 E_long = -19513.1428 Press = -150.7061 +Volume = 10888.6457 +SHAKE stats (type/ave/delta) on step 345000 + 2 1.08998 1.25595e-06 + 4 0.944978 0 + 5 0.999978 1.26829e-05 + 6 109.47 0.00101169 +---------------- Step 345000 ----- CPU = 1142.0190 (sec) ---------------- +TotEng = -3369.0750 KinEng = 645.8961 Temp = 298.1900 +PotEng = -4014.9712 E_bond = 0.1772 E_angle = 4.0017 +E_dihed = 0.0749 E_impro = 0.0000 E_vdwl = 807.9206 +E_coul = 14683.1185 E_long = -19510.2641 Press = 898.8896 +Volume = 10796.4514 +SHAKE stats (type/ave/delta) on step 350000 + 2 1.09002 1.25205e-06 + 4 0.945017 0 + 5 1.00002 7.44259e-06 + 6 109.47 0.00082914 +---------------- Step 350000 ----- CPU = 1158.9371 (sec) ---------------- +TotEng = -3361.0942 KinEng = 647.0996 Temp = 298.7457 +PotEng = -4008.1938 E_bond = 0.1787 E_angle = 2.3733 +E_dihed = 0.2034 E_impro = 0.0000 E_vdwl = 742.3224 +E_coul = 14760.2329 E_long = -19513.5045 Press = -567.6537 +Volume = 11028.2807 +SHAKE stats (type/ave/delta) on step 355000 + 2 1.09 1.80629e-07 + 4 0.945 0 + 5 1 4.26634e-06 + 6 109.47 0.000376597 +---------------- Step 355000 ----- CPU = 1176.2247 (sec) ---------------- +TotEng = -3326.4099 KinEng = 627.3566 Temp = 289.6309 +PotEng = -3953.7666 E_bond = 0.4424 E_angle = 2.5909 +E_dihed = 0.2023 E_impro = 0.0000 E_vdwl = 717.9700 +E_coul = 14837.8167 E_long = -19512.7888 Press = -426.5091 +Volume = 10852.4519 +SHAKE stats (type/ave/delta) on step 360000 + 2 1.08985 2.82138e-07 + 4 0.944872 0 + 5 0.999865 4.91514e-06 + 6 109.47 0.000366172 +---------------- Step 360000 ----- CPU = 1193.3060 (sec) ---------------- +TotEng = -3285.9281 KinEng = 676.0248 Temp = 312.0995 +PotEng = -3961.9529 E_bond = 0.0323 E_angle = 4.3240 +E_dihed = 0.3361 E_impro = 0.0000 E_vdwl = 734.3053 +E_coul = 14809.5291 E_long = -19510.4797 Press = -584.8555 +Volume = 11246.5807 +SHAKE stats (type/ave/delta) on step 365000 + 2 1.08993 5.53595e-07 + 4 0.94494 0 + 5 0.999936 4.43332e-06 + 6 109.47 0.000426196 +---------------- Step 365000 ----- CPU = 1210.3431 (sec) ---------------- +TotEng = -3322.3216 KinEng = 634.5359 Temp = 292.9454 +PotEng = -3956.8575 E_bond = 0.6183 E_angle = 1.8394 +E_dihed = 0.0590 E_impro = 0.0000 E_vdwl = 766.0514 +E_coul = 14784.9985 E_long = -19510.4240 Press = 213.2169 +Volume = 11129.3278 +SHAKE stats (type/ave/delta) on step 370000 + 2 1.09001 1.86559e-08 + 4 0.945009 0 + 5 1.00001 3.63256e-06 + 6 109.47 0.000379764 +---------------- Step 370000 ----- CPU = 1227.6984 (sec) ---------------- +TotEng = -3417.2311 KinEng = 623.6989 Temp = 287.9423 +PotEng = -4040.9300 E_bond = 0.9286 E_angle = 3.5169 +E_dihed = 1.0799 E_impro = 0.0000 E_vdwl = 748.8815 +E_coul = 14716.3405 E_long = -19511.6775 Press = -1140.3436 +Volume = 11163.7208 +SHAKE stats (type/ave/delta) on step 375000 + 2 1.09012 5.37509e-06 + 4 0.945099 0 + 5 1.00011 1.5414e-05 + 6 109.47 0.00142692 +---------------- Step 375000 ----- CPU = 1244.7460 (sec) ---------------- +TotEng = -3411.8905 KinEng = 631.8413 Temp = 291.7014 +PotEng = -4043.7318 E_bond = 1.4021 E_angle = 2.6515 +E_dihed = 0.6806 E_impro = 0.0000 E_vdwl = 765.9086 +E_coul = 14693.6104 E_long = -19507.9849 Press = -238.9573 +Volume = 10935.1682 +SHAKE stats (type/ave/delta) on step 380000 + 2 1.09001 1.98723e-06 + 4 0.945012 0 + 5 1.00001 5.77043e-06 + 6 109.47 0.000567456 +---------------- Step 380000 ----- CPU = 1261.1075 (sec) ---------------- +TotEng = -3364.0226 KinEng = 631.3965 Temp = 291.4960 +PotEng = -3995.4190 E_bond = 0.1004 E_angle = 4.7678 +E_dihed = 0.1979 E_impro = 0.0000 E_vdwl = 757.8548 +E_coul = 14754.2878 E_long = -19512.6276 Press = -452.6607 +Volume = 11014.6187 +SHAKE stats (type/ave/delta) on step 385000 + 2 1.09006 5.6377e-07 + 4 0.945053 0 + 5 1.00006 4.21102e-06 + 6 109.47 0.000455656 +---------------- Step 385000 ----- CPU = 1276.6184 (sec) ---------------- +TotEng = -3426.5187 KinEng = 628.0758 Temp = 289.9629 +PotEng = -4054.5944 E_bond = 0.2897 E_angle = 5.7805 +E_dihed = 0.9449 E_impro = 0.0000 E_vdwl = 805.7324 +E_coul = 14645.0303 E_long = -19512.3723 Press = 479.5937 +Volume = 10816.3090 +SHAKE stats (type/ave/delta) on step 390000 + 2 1.09018 1.62122e-06 + 4 0.945156 0 + 5 1.00017 8.02257e-06 + 6 109.47 0.00063293 +---------------- Step 390000 ----- CPU = 1292.2104 (sec) ---------------- +TotEng = -3384.2044 KinEng = 650.0462 Temp = 300.1060 +PotEng = -4034.2506 E_bond = 0.7418 E_angle = 2.2910 +E_dihed = 0.3735 E_impro = 0.0000 E_vdwl = 809.7158 +E_coul = 14663.7319 E_long = -19511.1046 Press = 952.9703 +Volume = 10733.9477 +SHAKE stats (type/ave/delta) on step 395000 + 2 1.08998 1.24892e-06 + 4 0.944987 0 + 5 0.999987 8.4808e-06 + 6 109.47 0.000924938 +---------------- Step 395000 ----- CPU = 1307.8297 (sec) ---------------- +TotEng = -3346.6339 KinEng = 651.5578 Temp = 300.8038 +PotEng = -3998.1916 E_bond = 0.0875 E_angle = 6.1687 +E_dihed = 0.2102 E_impro = 0.0000 E_vdwl = 747.7042 +E_coul = 14762.3674 E_long = -19514.7297 Press = -100.2313 +Volume = 10783.0021 +SHAKE stats (type/ave/delta) on step 400000 + 2 1.08999 1.78232e-06 + 4 0.944986 0 + 5 0.99999 9.31467e-06 + 6 109.47 0.000717249 +---------------- Step 400000 ----- CPU = 1323.4507 (sec) ---------------- +TotEng = -3355.9189 KinEng = 622.1995 Temp = 287.2501 +PotEng = -3978.1184 E_bond = 0.2493 E_angle = 5.5637 +E_dihed = 0.1857 E_impro = 0.0000 E_vdwl = 808.1452 +E_coul = 14718.1421 E_long = -19510.4042 Press = 814.3963 +Volume = 11007.4781 +SHAKE stats (type/ave/delta) on step 405000 + 2 1.08995 7.86173e-07 + 4 0.944956 0 + 5 0.999953 6.1362e-06 + 6 109.47 0.000798528 +---------------- Step 405000 ----- CPU = 1340.3706 (sec) ---------------- +TotEng = -3303.9439 KinEng = 633.6242 Temp = 292.5245 +PotEng = -3937.5682 E_bond = 0.1657 E_angle = 6.2385 +E_dihed = 0.6648 E_impro = 0.0000 E_vdwl = 742.2244 +E_coul = 14821.1811 E_long = -19508.0427 Press = -36.9630 +Volume = 10921.8533 +SHAKE stats (type/ave/delta) on step 410000 + 2 1.09 2.94514e-06 + 4 0.945003 0 + 5 1 1.1498e-05 + 6 109.47 0.000884869 +---------------- Step 410000 ----- CPU = 1357.2545 (sec) ---------------- +TotEng = -3305.8197 KinEng = 676.9038 Temp = 312.5053 +PotEng = -3982.7235 E_bond = 1.2522 E_angle = 1.8813 +E_dihed = 0.9128 E_impro = 0.0000 E_vdwl = 754.1091 +E_coul = 14773.8707 E_long = -19514.7496 Press = -432.6304 +Volume = 11100.0668 +SHAKE stats (type/ave/delta) on step 415000 + 2 1.08999 2.70297e-07 + 4 0.944988 0 + 5 0.999989 5.57754e-06 + 6 109.47 0.000420682 +---------------- Step 415000 ----- CPU = 1373.7274 (sec) ---------------- +TotEng = -3346.5421 KinEng = 646.6656 Temp = 298.5453 +PotEng = -3993.2077 E_bond = 1.2806 E_angle = 4.1547 +E_dihed = 0.5660 E_impro = 0.0000 E_vdwl = 743.4027 +E_coul = 14769.2074 E_long = -19511.8191 Press = -318.9025 +Volume = 10974.4323 +SHAKE stats (type/ave/delta) on step 420000 + 2 1.08988 3.02825e-06 + 4 0.944897 0 + 5 0.999892 1.09295e-05 + 6 109.47 0.000688064 +---------------- Step 420000 ----- CPU = 1390.1816 (sec) ---------------- +TotEng = -3380.8079 KinEng = 644.6699 Temp = 297.6239 +PotEng = -4025.4778 E_bond = 1.0626 E_angle = 1.6351 +E_dihed = 2.0892 E_impro = 0.0000 E_vdwl = 747.3464 +E_coul = 14733.6928 E_long = -19511.3038 Press = -689.0774 +Volume = 10848.4871 +SHAKE stats (type/ave/delta) on step 425000 + 2 1.08992 9.23941e-07 + 4 0.944933 0 + 5 0.99993 3.60045e-06 + 6 109.47 0.000401773 +---------------- Step 425000 ----- CPU = 1406.5208 (sec) ---------------- +TotEng = -3356.9339 KinEng = 646.3137 Temp = 298.3828 +PotEng = -4003.2476 E_bond = 0.6580 E_angle = 4.0783 +E_dihed = 0.6506 E_impro = 0.0000 E_vdwl = 795.9981 +E_coul = 14707.9943 E_long = -19512.6269 Press = 575.6167 +Volume = 10954.0083 +SHAKE stats (type/ave/delta) on step 430000 + 2 1.08992 9.86634e-07 + 4 0.944929 0 + 5 0.999926 6.69255e-06 + 6 109.47 0.000753852 +---------------- Step 430000 ----- CPU = 1423.1384 (sec) ---------------- +TotEng = -3349.2030 KinEng = 642.4892 Temp = 296.6172 +PotEng = -3991.6922 E_bond = 1.0538 E_angle = 4.3189 +E_dihed = 0.5209 E_impro = 0.0000 E_vdwl = 787.5534 +E_coul = 14727.3691 E_long = -19512.5083 Press = 295.1233 +Volume = 11087.1366 +SHAKE stats (type/ave/delta) on step 435000 + 2 1.09005 9.22498e-07 4 0.945048 0 - 5 1.00005 6.97354e-06 - 6 109.47 0.000732675 ----------------- Step 2480000 ----- CPU = 6822.4019 (sec) ---------------- -TotEng = -3328.7333 KinEng = 646.2953 Temp = 298.3743 -PotEng = -3975.0286 E_bond = 2.9549 E_angle = 3.5633 -E_dihed = 0.3895 E_impro = 0.0000 E_vdwl = 781.9285 -E_coul = 14658.6349 E_long = -19422.4997 Press = 554.8637 -Volume = 10950.8006 -SHAKE stats (type/ave/delta) on step 2485000 - 2 1.09003 2.11806e-07 - 4 0.945027 0 - 5 1.00003 3.60205e-06 - 6 109.47 0.000367482 ----------------- Step 2485000 ----- CPU = 6836.2402 (sec) ---------------- -TotEng = -3354.6155 KinEng = 673.9827 Temp = 311.1567 -PotEng = -4028.5982 E_bond = 0.0361 E_angle = 4.3027 -E_dihed = 0.3020 E_impro = 0.0000 E_vdwl = 838.7679 -E_coul = 14552.8280 E_long = -19424.8349 Press = 1210.9086 -Volume = 10946.3653 -SHAKE stats (type/ave/delta) on step 2490000 - 2 1.09005 5.96414e-07 - 4 0.945046 0 - 5 1.00005 5.47831e-06 - 6 109.47 0.000450835 ----------------- Step 2490000 ----- CPU = 6850.0682 (sec) ---------------- -TotEng = -3397.9243 KinEng = 631.6536 Temp = 291.6147 -PotEng = -4029.5779 E_bond = 0.0371 E_angle = 3.3497 -E_dihed = 0.2935 E_impro = 0.0000 E_vdwl = 747.6126 -E_coul = 14640.7369 E_long = -19421.6077 Press = -413.1718 -Volume = 10782.5077 -SHAKE stats (type/ave/delta) on step 2495000 - 2 1.09 2.90146e-07 - 4 0.945004 0 - 5 1 4.25594e-06 - 6 109.47 0.000447014 ----------------- Step 2495000 ----- CPU = 6863.3832 (sec) ---------------- -TotEng = -3288.0275 KinEng = 662.8372 Temp = 306.0112 -PotEng = -3950.8647 E_bond = 0.1038 E_angle = 6.7147 -E_dihed = 1.3297 E_impro = 0.0000 E_vdwl = 728.9306 -E_coul = 14733.4059 E_long = -19421.3494 Press = -1001.7130 -Volume = 11187.4222 -SHAKE stats (type/ave/delta) on step 2500000 - 2 1.08998 3.62677e-07 + 5 1.00005 3.98188e-06 + 6 109.47 0.000378671 +---------------- Step 435000 ----- CPU = 1439.8845 (sec) ---------------- +TotEng = -3387.5863 KinEng = 637.9814 Temp = 294.5360 +PotEng = -4025.5677 E_bond = 0.2168 E_angle = 8.1476 +E_dihed = 0.2343 E_impro = 0.0000 E_vdwl = 796.8648 +E_coul = 14679.7372 E_long = -19510.7684 Press = 144.7863 +Volume = 11016.3614 +SHAKE stats (type/ave/delta) on step 440000 + 2 1.09007 1.92035e-06 + 4 0.94506 0 + 5 1.00006 5.73912e-06 + 6 109.47 0.000541836 +---------------- Step 440000 ----- CPU = 1456.8993 (sec) ---------------- +TotEng = -3325.8165 KinEng = 618.7033 Temp = 285.6360 +PotEng = -3944.5198 E_bond = 0.5013 E_angle = 6.4253 +E_dihed = 0.2615 E_impro = 0.0000 E_vdwl = 688.3450 +E_coul = 14869.7079 E_long = -19509.7608 Press = -1197.6688 +Volume = 10974.6134 +SHAKE stats (type/ave/delta) on step 445000 + 2 1.08999 6.86282e-07 + 4 0.944991 0 + 5 0.999991 4.84326e-06 + 6 109.47 0.000397279 +---------------- Step 445000 ----- CPU = 1473.9578 (sec) ---------------- +TotEng = -3367.5206 KinEng = 646.8274 Temp = 298.6200 +PotEng = -4014.3480 E_bond = 0.0104 E_angle = 3.9921 +E_dihed = 0.2874 E_impro = 0.0000 E_vdwl = 778.9642 +E_coul = 14716.2300 E_long = -19513.8321 Press = -113.8053 +Volume = 11032.1531 +SHAKE stats (type/ave/delta) on step 450000 + 2 1.09007 5.84743e-07 + 4 0.945057 0 + 5 1.00006 5.12926e-06 + 6 109.47 0.00041451 +---------------- Step 450000 ----- CPU = 1490.7974 (sec) ---------------- +TotEng = -3308.7047 KinEng = 638.5332 Temp = 294.7908 +PotEng = -3947.2379 E_bond = 0.8912 E_angle = 5.3794 +E_dihed = 0.3813 E_impro = 0.0000 E_vdwl = 683.7733 +E_coul = 14870.0349 E_long = -19507.6980 Press = -1481.5343 +Volume = 11302.2190 +SHAKE stats (type/ave/delta) on step 455000 + 2 1.09008 4.99408e-07 + 4 0.945072 0 + 5 1.00008 4.52796e-06 + 6 109.47 0.000388855 +---------------- Step 455000 ----- CPU = 1507.2979 (sec) ---------------- +TotEng = -3414.7051 KinEng = 609.0947 Temp = 281.2000 +PotEng = -4023.7998 E_bond = 0.9681 E_angle = 3.2717 +E_dihed = 0.3912 E_impro = 0.0000 E_vdwl = 809.3503 +E_coul = 14673.4449 E_long = -19511.2261 Press = 746.3732 +Volume = 10730.8503 +SHAKE stats (type/ave/delta) on step 460000 + 2 1.08992 2.80942e-06 + 4 0.944927 0 + 5 0.999923 5.28377e-06 + 6 109.47 0.000544064 +---------------- Step 460000 ----- CPU = 1524.2099 (sec) ---------------- +TotEng = -3345.4609 KinEng = 656.3927 Temp = 303.0360 +PotEng = -4001.8536 E_bond = 0.8212 E_angle = 3.8019 +E_dihed = 0.8941 E_impro = 0.0000 E_vdwl = 790.8988 +E_coul = 14713.9520 E_long = -19512.2216 Press = 861.7174 +Volume = 10847.1326 +SHAKE stats (type/ave/delta) on step 465000 + 2 1.08999 1.05813e-06 + 4 0.944993 0 + 5 0.999993 6.25213e-06 + 6 109.47 0.000608488 +---------------- Step 465000 ----- CPU = 1540.9068 (sec) ---------------- +TotEng = -3328.2686 KinEng = 640.1496 Temp = 295.5371 +PotEng = -3968.4182 E_bond = 0.4782 E_angle = 3.3460 +E_dihed = 0.2589 E_impro = 0.0000 E_vdwl = 707.7878 +E_coul = 14831.7890 E_long = -19512.0782 Press = -1018.2552 +Volume = 11050.3223 +SHAKE stats (type/ave/delta) on step 470000 + 2 1.09003 1.48534e-07 + 4 0.945028 0 + 5 1.00003 4.23722e-06 + 6 109.47 0.00036118 +---------------- Step 470000 ----- CPU = 1557.7012 (sec) ---------------- +TotEng = -3296.1367 KinEng = 673.6011 Temp = 310.9806 +PotEng = -3969.7378 E_bond = 1.0053 E_angle = 2.8537 +E_dihed = 0.4296 E_impro = 0.0000 E_vdwl = 756.9904 +E_coul = 14781.7229 E_long = -19512.7396 Press = -161.8494 +Volume = 11108.6487 +SHAKE stats (type/ave/delta) on step 475000 + 2 1.09012 1.55229e-06 + 4 0.945106 0 + 5 1.00011 6.98612e-06 + 6 109.47 0.000497148 +---------------- Step 475000 ----- CPU = 1574.3278 (sec) ---------------- +TotEng = -3336.9927 KinEng = 627.8224 Temp = 289.8460 +PotEng = -3964.8152 E_bond = 1.6183 E_angle = 2.3121 +E_dihed = 0.6167 E_impro = 0.0000 E_vdwl = 747.2181 +E_coul = 14798.1395 E_long = -19514.7198 Press = -136.2480 +Volume = 10983.3310 +SHAKE stats (type/ave/delta) on step 480000 + 2 1.08991 5.88478e-06 + 4 0.944918 0 + 5 0.999914 8.38446e-06 + 6 109.47 0.00121694 +---------------- Step 480000 ----- CPU = 1590.9494 (sec) ---------------- +TotEng = -3351.2976 KinEng = 661.6899 Temp = 305.4815 +PotEng = -4012.9875 E_bond = 0.3624 E_angle = 1.8930 +E_dihed = 0.4770 E_impro = 0.0000 E_vdwl = 833.5632 +E_coul = 14664.3355 E_long = -19513.6185 Press = 1616.1777 +Volume = 10704.6601 +SHAKE stats (type/ave/delta) on step 485000 + 2 1.08987 7.05395e-06 + 4 0.944885 0 + 5 0.999879 6.28554e-06 + 6 109.47 0.000553934 +---------------- Step 485000 ----- CPU = 1607.6862 (sec) ---------------- +TotEng = -3349.9888 KinEng = 646.9462 Temp = 298.6748 +PotEng = -3996.9349 E_bond = 0.1110 E_angle = 2.9480 +E_dihed = 0.5660 E_impro = 0.0000 E_vdwl = 763.7989 +E_coul = 14750.2604 E_long = -19514.6192 Press = 157.0911 +Volume = 10899.4396 +SHAKE stats (type/ave/delta) on step 490000 + 2 1.09002 2.62939e-06 + 4 0.945019 0 + 5 1.00002 1.36769e-05 + 6 109.47 0.00110471 +---------------- Step 490000 ----- CPU = 1624.4574 (sec) ---------------- +TotEng = -3399.9260 KinEng = 634.8831 Temp = 293.1057 +PotEng = -4034.8091 E_bond = 1.9484 E_angle = 5.0128 +E_dihed = 1.3551 E_impro = 0.0000 E_vdwl = 834.4540 +E_coul = 14634.7553 E_long = -19512.3348 Press = 1109.4295 +Volume = 10922.1603 +SHAKE stats (type/ave/delta) on step 495000 + 2 1.09014 2.30345e-06 + 4 0.945119 0 + 5 1.00013 5.64334e-06 + 6 109.47 0.000577606 +---------------- Step 495000 ----- CPU = 1641.1562 (sec) ---------------- +TotEng = -3350.0335 KinEng = 623.8490 Temp = 288.0116 +PotEng = -3973.8825 E_bond = 0.2721 E_angle = 6.5728 +E_dihed = 0.8448 E_impro = 0.0000 E_vdwl = 750.0767 +E_coul = 14777.9160 E_long = -19509.5649 Press = -228.6498 +Volume = 11020.7252 +SHAKE stats (type/ave/delta) on step 500000 + 2 1.09014 1.72575e-06 + 4 0.945126 0 + 5 1.00013 6.12432e-06 + 6 109.47 0.000534046 +---------------- Step 500000 ----- CPU = 1658.1286 (sec) ---------------- +TotEng = -3379.8614 KinEng = 642.4468 Temp = 296.5976 +PotEng = -4022.3082 E_bond = 0.2926 E_angle = 3.0088 +E_dihed = 0.8012 E_impro = 0.0000 E_vdwl = 792.5366 +E_coul = 14693.8792 E_long = -19512.8267 Press = 76.2930 +Volume = 10971.7476 +SHAKE stats (type/ave/delta) on step 505000 + 2 1.08995 1.44989e-06 + 4 0.94496 0 + 5 0.999958 5.10979e-06 + 6 109.47 0.000627294 +---------------- Step 505000 ----- CPU = 1673.5631 (sec) ---------------- +TotEng = -3387.3807 KinEng = 620.8979 Temp = 286.6492 +PotEng = -4008.2786 E_bond = 0.3281 E_angle = 3.6003 +E_dihed = 0.1356 E_impro = 0.0000 E_vdwl = 794.3050 +E_coul = 14704.1304 E_long = -19510.7779 Press = 120.8377 +Volume = 11016.8761 +SHAKE stats (type/ave/delta) on step 510000 + 2 1.09008 7.04274e-06 + 4 0.945065 0 + 5 1.00007 7.29948e-06 + 6 109.47 0.000620622 +---------------- Step 510000 ----- CPU = 1689.1628 (sec) ---------------- +TotEng = -3465.7752 KinEng = 650.5841 Temp = 300.3543 +PotEng = -4116.3593 E_bond = 0.7850 E_angle = 3.5966 +E_dihed = 0.3326 E_impro = 0.0000 E_vdwl = 816.6881 +E_coul = 14575.7190 E_long = -19513.4806 Press = -152.8554 +Volume = 11016.4046 +SHAKE stats (type/ave/delta) on step 515000 + 2 1.08984 2.14495e-06 + 4 0.94486 0 + 5 0.999854 6.97235e-06 + 6 109.47 0.000655629 +---------------- Step 515000 ----- CPU = 1704.9587 (sec) ---------------- +TotEng = -3390.1742 KinEng = 631.0507 Temp = 291.3364 +PotEng = -4021.2248 E_bond = 0.7114 E_angle = 6.0247 +E_dihed = 0.2509 E_impro = 0.0000 E_vdwl = 790.3832 +E_coul = 14695.3747 E_long = -19513.9698 Press = 401.8575 +Volume = 10775.1615 +SHAKE stats (type/ave/delta) on step 520000 + 2 1.08996 7.65966e-07 + 4 0.944964 0 + 5 0.999962 3.87196e-06 + 6 109.47 0.000382465 +---------------- Step 520000 ----- CPU = 1720.0149 (sec) ---------------- +TotEng = -3295.4511 KinEng = 648.3426 Temp = 299.3195 +PotEng = -3943.7936 E_bond = 0.5606 E_angle = 4.3234 +E_dihed = 0.3534 E_impro = 0.0000 E_vdwl = 700.7675 +E_coul = 14861.4205 E_long = -19511.2189 Press = -974.9133 +Volume = 11153.4514 +SHAKE stats (type/ave/delta) on step 525000 + 2 1.08996 8.8107e-06 + 4 0.944967 0 + 5 0.999968 1.10566e-05 + 6 109.47 0.00107087 +---------------- Step 525000 ----- CPU = 1735.1910 (sec) ---------------- +TotEng = -3309.0919 KinEng = 645.2583 Temp = 297.8956 +PotEng = -3954.3502 E_bond = 0.2439 E_angle = 7.1710 +E_dihed = 1.3014 E_impro = 0.0000 E_vdwl = 777.9490 +E_coul = 14767.4205 E_long = -19508.4360 Press = 980.7227 +Volume = 10860.4086 +SHAKE stats (type/ave/delta) on step 530000 + 2 1.09001 9.42784e-07 + 4 0.945012 0 + 5 1.00001 3.86236e-06 + 6 109.47 0.000364723 +---------------- Step 530000 ----- CPU = 1751.6289 (sec) ---------------- +TotEng = -3352.2777 KinEng = 648.3296 Temp = 299.3135 +PotEng = -4000.6072 E_bond = 1.3671 E_angle = 4.2170 +E_dihed = 1.5189 E_impro = 0.0000 E_vdwl = 781.2956 +E_coul = 14722.9995 E_long = -19512.0053 Press = 345.4581 +Volume = 10859.6920 +SHAKE stats (type/ave/delta) on step 535000 + 2 1.09002 2.82223e-07 + 4 0.945013 0 + 5 1.00001 3.97869e-06 + 6 109.47 0.000386516 +---------------- Step 535000 ----- CPU = 1767.8528 (sec) ---------------- +TotEng = -3398.1619 KinEng = 649.1152 Temp = 299.6762 +PotEng = -4047.2772 E_bond = 0.7826 E_angle = 3.6564 +E_dihed = 0.6755 E_impro = 0.0000 E_vdwl = 811.7550 +E_coul = 14648.7207 E_long = -19512.8674 Press = 326.7612 +Volume = 11184.5862 +SHAKE stats (type/ave/delta) on step 540000 + 2 1.08991 1.15242e-06 + 4 0.944922 0 + 5 0.999917 5.98759e-06 + 6 109.47 0.000499452 +---------------- Step 540000 ----- CPU = 1783.5313 (sec) ---------------- +TotEng = -3360.6194 KinEng = 630.9125 Temp = 291.2726 +PotEng = -3991.5320 E_bond = 1.8303 E_angle = 2.6492 +E_dihed = 0.4112 E_impro = 0.0000 E_vdwl = 805.5291 +E_coul = 14707.0897 E_long = -19509.0414 Press = 748.8061 +Volume = 10944.3089 +SHAKE stats (type/ave/delta) on step 545000 + 2 1.09006 1.86512e-06 + 4 0.945051 0 + 5 1.00006 4.85584e-06 + 6 109.47 0.00074338 +---------------- Step 545000 ----- CPU = 1799.4880 (sec) ---------------- +TotEng = -3336.2359 KinEng = 626.9543 Temp = 289.4452 +PotEng = -3963.1902 E_bond = 0.6323 E_angle = 2.9862 +E_dihed = 0.3125 E_impro = 0.0000 E_vdwl = 750.7621 +E_coul = 14794.5179 E_long = -19512.4012 Press = -47.5376 +Volume = 11013.2068 +SHAKE stats (type/ave/delta) on step 550000 + 2 1.08994 2.18159e-06 + 4 0.944949 0 + 5 0.999947 6.26787e-06 + 6 109.47 0.000681568 +---------------- Step 550000 ----- CPU = 1815.5206 (sec) ---------------- +TotEng = -3322.2810 KinEng = 631.5810 Temp = 291.5812 +PotEng = -3953.8620 E_bond = 0.0753 E_angle = 4.9893 +E_dihed = 0.3731 E_impro = 0.0000 E_vdwl = 786.7230 +E_coul = 14763.7673 E_long = -19509.7899 Press = 11.2220 +Volume = 11294.6714 +SHAKE stats (type/ave/delta) on step 555000 + 2 1.09002 1.38027e-07 + 4 0.945015 1.66533e-15 + 5 1.00002 3.85442e-06 + 6 109.47 0.000347532 +---------------- Step 555000 ----- CPU = 1831.7423 (sec) ---------------- +TotEng = -3298.2016 KinEng = 679.4392 Temp = 313.6758 +PotEng = -3977.6408 E_bond = 0.7280 E_angle = 2.8456 +E_dihed = 0.6956 E_impro = 0.0000 E_vdwl = 723.8394 +E_coul = 14804.0404 E_long = -19509.7898 Press = -154.0221 +Volume = 10632.4726 +SHAKE stats (type/ave/delta) on step 560000 + 2 1.09006 8.63682e-08 + 4 0.945054 0 + 5 1.00006 3.72221e-06 + 6 109.47 0.000382442 +---------------- Step 560000 ----- CPU = 1847.9856 (sec) ---------------- +TotEng = -3388.8058 KinEng = 596.8976 Temp = 275.5690 +PotEng = -3985.7035 E_bond = 0.2378 E_angle = 3.3068 +E_dihed = 0.6182 E_impro = 0.0000 E_vdwl = 703.6019 +E_coul = 14816.6649 E_long = -19510.1331 Press = -1120.3412 +Volume = 10905.1748 +SHAKE stats (type/ave/delta) on step 565000 + 2 1.09007 9.01196e-07 + 4 0.945057 0 + 5 1.00006 5.6266e-06 + 6 109.47 0.000442345 +---------------- Step 565000 ----- CPU = 1864.2667 (sec) ---------------- +TotEng = -3293.1093 KinEng = 655.1954 Temp = 302.4832 +PotEng = -3948.3048 E_bond = 0.3335 E_angle = 5.0447 +E_dihed = 0.5775 E_impro = 0.0000 E_vdwl = 712.5188 +E_coul = 14845.5543 E_long = -19512.3335 Press = -1184.1331 +Volume = 11301.1493 +SHAKE stats (type/ave/delta) on step 570000 + 2 1.09 1.60328e-06 + 4 0.944999 0 + 5 0.999999 8.6465e-06 + 6 109.47 0.000854162 +---------------- Step 570000 ----- CPU = 1880.7251 (sec) ---------------- +TotEng = -3289.4864 KinEng = 682.0314 Temp = 314.8726 +PotEng = -3971.5177 E_bond = 0.5907 E_angle = 2.9297 +E_dihed = 0.4350 E_impro = 0.0000 E_vdwl = 755.1681 +E_coul = 14781.2548 E_long = -19511.8962 Press = 51.3913 +Volume = 11040.4377 +SHAKE stats (type/ave/delta) on step 575000 + 2 1.09009 1.67772e-06 + 4 0.945082 0 + 5 1.00009 4.23413e-06 + 6 109.47 0.000507334 +---------------- Step 575000 ----- CPU = 1897.0055 (sec) ---------------- +TotEng = -3390.8658 KinEng = 642.8947 Temp = 296.8044 +PotEng = -4033.7605 E_bond = 1.2138 E_angle = 5.8848 +E_dihed = 1.2302 E_impro = 0.0000 E_vdwl = 799.0931 +E_coul = 14669.1485 E_long = -19510.3309 Press = 757.0579 +Volume = 10739.2278 +SHAKE stats (type/ave/delta) on step 580000 + 2 1.09 1.15274e-06 + 4 0.945002 0 + 5 1 4.91842e-06 + 6 109.47 0.000440754 +---------------- Step 580000 ----- CPU = 1913.2326 (sec) ---------------- +TotEng = -3405.1464 KinEng = 636.1459 Temp = 293.6887 +PotEng = -4041.2923 E_bond = 0.5369 E_angle = 4.9860 +E_dihed = 0.6461 E_impro = 0.0000 E_vdwl = 730.4405 +E_coul = 14731.0256 E_long = -19508.9275 Press = -1425.2107 +Volume = 11149.4207 +SHAKE stats (type/ave/delta) on step 585000 + 2 1.09002 5.89092e-07 + 4 0.945018 0 + 5 1.00002 4.02459e-06 + 6 109.47 0.000404058 +---------------- Step 585000 ----- CPU = 1929.4653 (sec) ---------------- +TotEng = -3389.3734 KinEng = 606.3754 Temp = 279.9446 +PotEng = -3995.7488 E_bond = 0.2748 E_angle = 3.0965 +E_dihed = 1.5121 E_impro = 0.0000 E_vdwl = 786.6295 +E_coul = 14724.9535 E_long = -19512.2153 Press = 206.7507 +Volume = 11127.8278 +SHAKE stats (type/ave/delta) on step 590000 + 2 1.09012 1.16495e-06 + 4 0.945106 0 + 5 1.00011 7.42468e-06 + 6 109.47 0.00059536 +---------------- Step 590000 ----- CPU = 1945.6613 (sec) ---------------- +TotEng = -3308.5757 KinEng = 648.1827 Temp = 299.2457 +PotEng = -3956.7585 E_bond = 1.1371 E_angle = 5.2972 +E_dihed = 0.5491 E_impro = 0.0000 E_vdwl = 757.8299 +E_coul = 14790.4269 E_long = -19511.9987 Press = 72.5632 +Volume = 10906.5269 +SHAKE stats (type/ave/delta) on step 595000 + 2 1.08999 1.34276e-06 + 4 0.944994 0 + 5 0.999992 6.84692e-06 + 6 109.47 0.00070671 +---------------- Step 595000 ----- CPU = 1962.2652 (sec) ---------------- +TotEng = -3318.2997 KinEng = 642.6943 Temp = 296.7119 +PotEng = -3960.9940 E_bond = 0.7637 E_angle = 4.6222 +E_dihed = 0.7457 E_impro = 0.0000 E_vdwl = 756.2850 +E_coul = 14790.3605 E_long = -19513.7711 Press = -229.2713 +Volume = 11022.9089 +SHAKE stats (type/ave/delta) on step 600000 + 2 1.09001 5.4051e-07 + 4 0.945013 0 + 5 1.00001 4.84105e-06 + 6 109.47 0.000457057 +---------------- Step 600000 ----- CPU = 1978.8269 (sec) ---------------- +TotEng = -3381.8875 KinEng = 640.2967 Temp = 295.6050 +PotEng = -4022.1842 E_bond = 0.4901 E_angle = 4.8234 +E_dihed = 2.4721 E_impro = 0.0000 E_vdwl = 747.0620 +E_coul = 14733.1857 E_long = -19510.2175 Press = -804.8711 +Volume = 10994.4991 +SHAKE stats (type/ave/delta) on step 605000 + 2 1.08986 3.38982e-06 + 4 0.944874 0 + 5 0.999869 1.33411e-05 + 6 109.47 0.00131959 +---------------- Step 605000 ----- CPU = 1995.7078 (sec) ---------------- +TotEng = -3372.7448 KinEng = 645.1659 Temp = 297.8529 +PotEng = -4017.9107 E_bond = 0.1815 E_angle = 4.7835 +E_dihed = 0.1086 E_impro = 0.0000 E_vdwl = 720.0435 +E_coul = 14769.3520 E_long = -19512.3797 Press = -1125.4227 +Volume = 10975.7907 +SHAKE stats (type/ave/delta) on step 610000 + 2 1.08991 4.3544e-07 + 4 0.944922 0 + 5 0.999919 3.80426e-06 + 6 109.47 0.000365861 +---------------- Step 610000 ----- CPU = 2012.2162 (sec) ---------------- +TotEng = -3390.2963 KinEng = 657.4091 Temp = 303.5052 +PotEng = -4047.7055 E_bond = 1.0040 E_angle = 4.9449 +E_dihed = 0.3407 E_impro = 0.0000 E_vdwl = 770.6283 +E_coul = 14687.4417 E_long = -19512.0650 Press = -802.9389 +Volume = 11062.5388 +SHAKE stats (type/ave/delta) on step 615000 + 2 1.09006 1.00385e-06 + 4 0.945055 0 + 5 1.00006 5.11953e-06 + 6 109.47 0.000533167 +---------------- Step 615000 ----- CPU = 2028.7065 (sec) ---------------- +TotEng = -3331.3736 KinEng = 661.1101 Temp = 305.2139 +PotEng = -3992.4837 E_bond = 0.1516 E_angle = 7.6810 +E_dihed = 0.7704 E_impro = 0.0000 E_vdwl = 723.8838 +E_coul = 14789.1305 E_long = -19514.1010 Press = -1013.0399 +Volume = 10998.0283 +SHAKE stats (type/ave/delta) on step 620000 + 2 1.09004 8.02663e-07 + 4 0.945033 0 + 5 1.00004 4.96564e-06 + 6 109.47 0.00046422 +---------------- Step 620000 ----- CPU = 2045.1392 (sec) ---------------- +TotEng = -3359.2318 KinEng = 630.9976 Temp = 291.3119 +PotEng = -3990.2294 E_bond = 0.7151 E_angle = 3.0356 +E_dihed = 0.2656 E_impro = 0.0000 E_vdwl = 769.1653 +E_coul = 14748.8092 E_long = -19512.2202 Press = 215.9206 +Volume = 10866.0196 +SHAKE stats (type/ave/delta) on step 625000 + 2 1.09002 4.94435e-07 + 4 0.945021 0 + 5 1.00002 4.63035e-06 + 6 109.47 0.000465526 +---------------- Step 625000 ----- CPU = 2061.6134 (sec) ---------------- +TotEng = -3317.4193 KinEng = 670.7380 Temp = 309.6588 +PotEng = -3988.1573 E_bond = 0.8711 E_angle = 4.0669 +E_dihed = 0.7475 E_impro = 0.0000 E_vdwl = 752.9287 +E_coul = 14763.7218 E_long = -19510.4934 Press = 173.8376 +Volume = 10898.3183 +SHAKE stats (type/ave/delta) on step 630000 + 2 1.08998 5.88532e-07 + 4 0.944979 0 + 5 0.999979 4.42574e-06 + 6 109.47 0.000375057 +---------------- Step 630000 ----- CPU = 2076.8666 (sec) ---------------- +TotEng = -3331.8623 KinEng = 632.2787 Temp = 291.9033 +PotEng = -3964.1411 E_bond = 0.5095 E_angle = 3.2354 +E_dihed = 0.9793 E_impro = 0.0000 E_vdwl = 722.7219 +E_coul = 14817.6266 E_long = -19509.2137 Press = -743.3779 +Volume = 11034.5514 +SHAKE stats (type/ave/delta) on step 635000 + 2 1.09007 1.50891e-06 + 4 0.945062 0 + 5 1.00007 7.35374e-06 + 6 109.47 0.000639975 +---------------- Step 635000 ----- CPU = 2092.3229 (sec) ---------------- +TotEng = -3316.0062 KinEng = 658.6350 Temp = 304.0712 +PotEng = -3974.6412 E_bond = 0.0639 E_angle = 4.4499 +E_dihed = 0.0711 E_impro = 0.0000 E_vdwl = 737.3087 +E_coul = 14793.1050 E_long = -19509.6399 Press = -287.1022 +Volume = 10873.4225 +SHAKE stats (type/ave/delta) on step 640000 + 2 1.09014 1.05858e-06 + 4 0.945122 0 + 5 1.00013 4.55709e-06 + 6 109.47 0.000403816 +---------------- Step 640000 ----- CPU = 2107.5188 (sec) ---------------- +TotEng = -3279.7177 KinEng = 657.0528 Temp = 303.3407 +PotEng = -3936.7705 E_bond = 0.2133 E_angle = 4.3351 +E_dihed = 1.0277 E_impro = 0.0000 E_vdwl = 719.5524 +E_coul = 14850.4088 E_long = -19512.3079 Press = -640.5654 +Volume = 11023.2367 +SHAKE stats (type/ave/delta) on step 645000 + 2 1.08993 1.26886e-06 + 4 0.94494 0 + 5 0.99994 7.19256e-06 + 6 109.47 0.000609348 +---------------- Step 645000 ----- CPU = 2123.1100 (sec) ---------------- +TotEng = -3302.7110 KinEng = 682.8570 Temp = 315.2537 +PotEng = -3985.5679 E_bond = 0.0372 E_angle = 3.7804 +E_dihed = 0.1804 E_impro = 0.0000 E_vdwl = 735.7855 +E_coul = 14783.2915 E_long = -19508.6430 Press = -395.2596 +Volume = 10917.7972 +SHAKE stats (type/ave/delta) on step 650000 + 2 1.08993 4.47463e-06 + 4 0.944939 0 + 5 0.999935 8.46541e-06 + 6 109.47 0.00126777 +---------------- Step 650000 ----- CPU = 2138.9514 (sec) ---------------- +TotEng = -3391.2406 KinEng = 655.9161 Temp = 302.8159 +PotEng = -4047.1567 E_bond = 0.7349 E_angle = 3.5503 +E_dihed = 1.4355 E_impro = 0.0000 E_vdwl = 820.4389 +E_coul = 14639.0967 E_long = -19512.4130 Press = 936.1543 +Volume = 10833.9707 +SHAKE stats (type/ave/delta) on step 655000 + 2 1.08983 1.31745e-06 + 4 0.944851 0 + 5 0.999843 5.00301e-06 + 6 109.47 0.000401618 +---------------- Step 655000 ----- CPU = 2155.4704 (sec) ---------------- +TotEng = -3296.9343 KinEng = 692.4131 Temp = 319.6655 +PotEng = -3989.3474 E_bond = 0.6215 E_angle = 7.0148 +E_dihed = 0.9912 E_impro = 0.0000 E_vdwl = 734.5424 +E_coul = 14779.8423 E_long = -19512.3596 Press = -503.4820 +Volume = 10834.4589 +SHAKE stats (type/ave/delta) on step 660000 + 2 1.09 1.57144e-06 + 4 0.945002 0 + 5 1 1.01156e-05 + 6 109.47 0.000608034 +---------------- Step 660000 ----- CPU = 2172.2516 (sec) ---------------- +TotEng = -3368.0153 KinEng = 654.8490 Temp = 302.3233 +PotEng = -4022.8643 E_bond = 0.0440 E_angle = 5.3146 +E_dihed = 0.2416 E_impro = 0.0000 E_vdwl = 833.8730 +E_coul = 14648.3455 E_long = -19510.6829 Press = 607.4825 +Volume = 11229.7422 +SHAKE stats (type/ave/delta) on step 665000 + 2 1.08993 7.57358e-07 + 4 0.944943 0 + 5 0.999941 3.76452e-06 + 6 109.47 0.000372715 +---------------- Step 665000 ----- CPU = 2188.7037 (sec) ---------------- +TotEng = -3373.5224 KinEng = 642.4949 Temp = 296.6198 +PotEng = -4016.0173 E_bond = 0.1890 E_angle = 4.0993 +E_dihed = 0.9266 E_impro = 0.0000 E_vdwl = 772.2226 +E_coul = 14718.1981 E_long = -19511.6529 Press = -337.9830 +Volume = 11097.7491 +SHAKE stats (type/ave/delta) on step 670000 + 2 1.0899 2.64071e-06 + 4 0.944914 0 + 5 0.999909 6.2131e-06 + 6 109.47 0.000627937 +---------------- Step 670000 ----- CPU = 2205.2337 (sec) ---------------- +TotEng = -3319.0970 KinEng = 635.7548 Temp = 293.5081 +PotEng = -3954.8518 E_bond = 0.1762 E_angle = 5.1062 +E_dihed = 0.1371 E_impro = 0.0000 E_vdwl = 739.7343 +E_coul = 14813.8992 E_long = -19513.9048 Press = -430.7662 +Volume = 11007.3521 +SHAKE stats (type/ave/delta) on step 675000 + 2 1.09003 2.31699e-07 + 4 0.945023 0 + 5 1.00003 3.9079e-06 + 6 109.47 0.000361694 +---------------- Step 675000 ----- CPU = 2221.9780 (sec) ---------------- +TotEng = -3368.0673 KinEng = 649.9940 Temp = 300.0819 +PotEng = -4018.0613 E_bond = 1.3253 E_angle = 3.2472 +E_dihed = 0.2604 E_impro = 0.0000 E_vdwl = 769.8140 +E_coul = 14717.8217 E_long = -19510.5297 Press = -250.2360 +Volume = 10867.3897 +SHAKE stats (type/ave/delta) on step 680000 + 2 1.09 6.52624e-07 + 4 0.945001 0 + 5 1 3.73153e-06 + 6 109.47 0.000338212 +---------------- Step 680000 ----- CPU = 2238.4620 (sec) ---------------- +TotEng = -3337.1203 KinEng = 645.6969 Temp = 298.0981 +PotEng = -3982.8172 E_bond = 0.0021 E_angle = 4.7730 +E_dihed = 0.3170 E_impro = 0.0000 E_vdwl = 793.0648 +E_coul = 14728.1759 E_long = -19509.1500 Press = 714.8781 +Volume = 10889.8077 +SHAKE stats (type/ave/delta) on step 685000 + 2 1.08992 3.9449e-08 + 4 0.944928 0 + 5 0.999925 3.51801e-06 + 6 109.47 0.000347556 +---------------- Step 685000 ----- CPU = 2255.1813 (sec) ---------------- +TotEng = -3340.5763 KinEng = 646.7275 Temp = 298.5738 +PotEng = -3987.3037 E_bond = 0.3741 E_angle = 1.9598 +E_dihed = 0.0250 E_impro = 0.0000 E_vdwl = 763.9155 +E_coul = 14759.2495 E_long = -19512.8277 Press = 85.1101 +Volume = 10862.0226 +SHAKE stats (type/ave/delta) on step 690000 + 2 1.08997 1.41546e-06 + 4 0.944976 0 + 5 0.999977 1.07463e-05 + 6 109.47 0.000909326 +---------------- Step 690000 ----- CPU = 2271.7362 (sec) ---------------- +TotEng = -3328.2494 KinEng = 664.4115 Temp = 306.7380 +PotEng = -3992.6609 E_bond = 1.7411 E_angle = 2.6232 +E_dihed = 1.6178 E_impro = 0.0000 E_vdwl = 721.2357 +E_coul = 14793.4986 E_long = -19513.3773 Press = -821.6515 +Volume = 10974.5990 +SHAKE stats (type/ave/delta) on step 695000 + 2 1.09 9.41634e-07 + 4 0.944999 0 + 5 1 5.1528e-06 + 6 109.47 0.000515286 +---------------- Step 695000 ----- CPU = 2288.1674 (sec) ---------------- +TotEng = -3332.7387 KinEng = 642.3934 Temp = 296.5729 +PotEng = -3975.1321 E_bond = 0.0881 E_angle = 3.5054 +E_dihed = 1.5244 E_impro = 0.0000 E_vdwl = 718.9446 +E_coul = 14813.4511 E_long = -19512.6457 Press = -709.6340 +Volume = 11011.3306 +SHAKE stats (type/ave/delta) on step 700000 + 2 1.09001 1.6043e-06 + 4 0.945008 0 + 5 1.00001 1.47202e-05 + 6 109.47 0.00187717 +---------------- Step 700000 ----- CPU = 2304.5044 (sec) ---------------- +TotEng = -3299.4698 KinEng = 646.2787 Temp = 298.3666 +PotEng = -3945.7485 E_bond = 0.5926 E_angle = 2.1513 +E_dihed = 0.1965 E_impro = 0.0000 E_vdwl = 729.9609 +E_coul = 14833.7119 E_long = -19512.3617 Press = -447.2285 +Volume = 11092.6070 +SHAKE stats (type/ave/delta) on step 705000 + 2 1.09007 1.15759e-07 + 4 0.94506 0 + 5 1.00006 4.68331e-06 + 6 109.47 0.000395489 +---------------- Step 705000 ----- CPU = 2321.2460 (sec) ---------------- +TotEng = -3370.4289 KinEng = 656.0439 Temp = 302.8750 +PotEng = -4026.4728 E_bond = 0.7659 E_angle = 3.8427 +E_dihed = 0.7904 E_impro = 0.0000 E_vdwl = 793.8834 +E_coul = 14686.1890 E_long = -19511.9440 Press = 137.5538 +Volume = 10865.9034 +SHAKE stats (type/ave/delta) on step 710000 + 2 1.09005 9.08465e-07 + 4 0.945047 0 + 5 1.00005 4.5704e-06 + 6 109.47 0.000396592 +---------------- Step 710000 ----- CPU = 2337.8714 (sec) ---------------- +TotEng = -3364.0465 KinEng = 593.1120 Temp = 273.8213 +PotEng = -3957.1586 E_bond = 0.3551 E_angle = 2.5764 +E_dihed = 0.3287 E_impro = 0.0000 E_vdwl = 790.9759 +E_coul = 14761.9445 E_long = -19513.3392 Press = 264.0083 +Volume = 11203.0317 +SHAKE stats (type/ave/delta) on step 715000 + 2 1.08998 6.78621e-07 + 4 0.944978 0 + 5 0.999978 3.94602e-06 + 6 109.47 0.000414975 +---------------- Step 715000 ----- CPU = 2354.4214 (sec) ---------------- +TotEng = -3400.8998 KinEng = 624.4058 Temp = 288.2686 +PotEng = -4025.3056 E_bond = 0.5658 E_angle = 3.6743 +E_dihed = 1.0385 E_impro = 0.0000 E_vdwl = 764.8902 +E_coul = 14717.4841 E_long = -19512.9584 Press = -428.3133 +Volume = 10907.3571 +SHAKE stats (type/ave/delta) on step 720000 + 2 1.09001 1.51298e-06 + 4 0.945009 0 + 5 1.00001 7.22233e-06 + 6 109.47 0.000727019 +---------------- Step 720000 ----- CPU = 2371.1030 (sec) ---------------- +TotEng = -3384.5747 KinEng = 646.4758 Temp = 298.4577 +PotEng = -4031.0504 E_bond = 0.1498 E_angle = 5.0492 +E_dihed = 1.3531 E_impro = 0.0000 E_vdwl = 810.5526 +E_coul = 14664.3841 E_long = -19512.5393 Press = 913.4755 +Volume = 10729.0265 +SHAKE stats (type/ave/delta) on step 725000 + 2 1.09004 1.63793e-07 + 4 0.945033 0 + 5 1.00004 3.92376e-06 + 6 109.47 0.000382857 +---------------- Step 725000 ----- CPU = 2388.0104 (sec) ---------------- +TotEng = -3397.8623 KinEng = 659.0294 Temp = 304.2533 +PotEng = -4056.8917 E_bond = 0.1036 E_angle = 2.6418 +E_dihed = 0.3056 E_impro = 0.0000 E_vdwl = 856.2588 +E_coul = 14596.7363 E_long = -19512.9379 Press = 1250.8007 +Volume = 10933.7686 +SHAKE stats (type/ave/delta) on step 730000 + 2 1.09 6.87713e-08 + 4 0.944996 0 + 5 0.999996 3.37523e-06 + 6 109.47 0.000359369 +---------------- Step 730000 ----- CPU = 2404.5915 (sec) ---------------- +TotEng = -3268.8540 KinEng = 674.3295 Temp = 311.3169 +PotEng = -3943.1835 E_bond = 0.1443 E_angle = 3.2241 +E_dihed = 1.7509 E_impro = 0.0000 E_vdwl = 690.9829 +E_coul = 14873.0196 E_long = -19512.3053 Press = -962.8847 +Volume = 11128.5301 +SHAKE stats (type/ave/delta) on step 735000 + 2 1.09005 8.12586e-07 + 4 0.945048 0 + 5 1.00005 5.98904e-06 + 6 109.47 0.000677708 +---------------- Step 735000 ----- CPU = 2421.0725 (sec) ---------------- +TotEng = -3301.4787 KinEng = 659.7152 Temp = 304.5699 +PotEng = -3961.1939 E_bond = 0.8136 E_angle = 2.9836 +E_dihed = 0.6262 E_impro = 0.0000 E_vdwl = 774.3274 +E_coul = 14768.8976 E_long = -19508.8423 Press = 238.5646 +Volume = 11039.3417 +SHAKE stats (type/ave/delta) on step 740000 + 2 1.08995 1.1374e-06 + 4 0.944959 0 + 5 0.999957 7.40453e-06 + 6 109.47 0.000594286 +---------------- Step 740000 ----- CPU = 2437.7653 (sec) ---------------- +TotEng = -3303.5379 KinEng = 641.0251 Temp = 295.9412 +PotEng = -3944.5630 E_bond = 0.6875 E_angle = 4.9340 +E_dihed = 0.5018 E_impro = 0.0000 E_vdwl = 736.5085 +E_coul = 14824.4866 E_long = -19511.6815 Press = -746.2599 +Volume = 11369.9111 +SHAKE stats (type/ave/delta) on step 745000 + 2 1.08995 1.73178e-06 + 4 0.944954 0 + 5 0.999951 5.87327e-06 + 6 109.47 0.000580155 +---------------- Step 745000 ----- CPU = 2454.3847 (sec) ---------------- +TotEng = -3380.9943 KinEng = 648.6434 Temp = 299.4584 +PotEng = -4029.6376 E_bond = 0.5946 E_angle = 5.8289 +E_dihed = 0.8826 E_impro = 0.0000 E_vdwl = 792.8024 +E_coul = 14684.1589 E_long = -19513.9050 Press = 222.3009 +Volume = 10817.7974 +SHAKE stats (type/ave/delta) on step 750000 + 2 1.09001 1.35671e-06 + 4 0.945014 0 + 5 1.00001 8.03904e-06 + 6 109.47 0.000933044 +---------------- Step 750000 ----- CPU = 2471.0780 (sec) ---------------- +TotEng = -3316.5166 KinEng = 675.7358 Temp = 311.9661 +PotEng = -3992.2525 E_bond = 0.9607 E_angle = 2.4583 +E_dihed = 0.5990 E_impro = 0.0000 E_vdwl = 749.7112 +E_coul = 14766.8939 E_long = -19512.8755 Press = -466.6989 +Volume = 11034.6913 +SHAKE stats (type/ave/delta) on step 755000 + 2 1.09003 3.07666e-06 + 4 0.945026 0 + 5 1.00003 5.21931e-06 + 6 109.47 0.000465758 +---------------- Step 755000 ----- CPU = 2486.3569 (sec) ---------------- +TotEng = -3337.5102 KinEng = 690.7891 Temp = 318.9157 +PotEng = -4028.2993 E_bond = 0.4094 E_angle = 2.5615 +E_dihed = 0.2281 E_impro = 0.0000 E_vdwl = 828.7340 +E_coul = 14650.6008 E_long = -19510.8330 Press = 484.8669 +Volume = 11295.0763 +SHAKE stats (type/ave/delta) on step 760000 + 2 1.09003 1.48053e-06 + 4 0.945022 0 + 5 1.00002 1.0816e-05 + 6 109.47 0.000752112 +---------------- Step 760000 ----- CPU = 2501.5872 (sec) ---------------- +TotEng = -3427.8264 KinEng = 609.8720 Temp = 281.5588 +PotEng = -4037.6984 E_bond = 0.4534 E_angle = 2.5869 +E_dihed = 0.0999 E_impro = 0.0000 E_vdwl = 738.8067 +E_coul = 14733.5477 E_long = -19513.1930 Press = -749.8233 +Volume = 10996.5660 +SHAKE stats (type/ave/delta) on step 765000 + 2 1.0901 1.05674e-06 + 4 0.94509 0 + 5 1.0001 7.41385e-06 + 6 109.47 0.000573533 +---------------- Step 765000 ----- CPU = 2517.0341 (sec) ---------------- +TotEng = -3399.3032 KinEng = 625.3625 Temp = 288.7103 +PotEng = -4024.6657 E_bond = 0.1579 E_angle = 3.4720 +E_dihed = 1.1388 E_impro = 0.0000 E_vdwl = 761.6370 +E_coul = 14719.7538 E_long = -19510.8253 Press = -577.3093 +Volume = 11189.7670 +SHAKE stats (type/ave/delta) on step 770000 + 2 1.08998 9.65989e-07 + 4 0.944979 0 + 5 0.999978 5.46148e-06 + 6 109.47 0.000520313 +---------------- Step 770000 ----- CPU = 2532.3283 (sec) ---------------- +TotEng = -3303.0997 KinEng = 686.8938 Temp = 317.1174 +PotEng = -3989.9935 E_bond = 0.3176 E_angle = 6.0181 +E_dihed = 0.6440 E_impro = 0.0000 E_vdwl = 718.0080 +E_coul = 14797.8705 E_long = -19512.8518 Press = -592.1673 +Volume = 10786.0831 +SHAKE stats (type/ave/delta) on step 775000 + 2 1.08989 4.81468e-07 + 4 0.944905 0 + 5 0.999901 3.99088e-06 + 6 109.47 0.000378314 +---------------- Step 775000 ----- CPU = 2547.0687 (sec) ---------------- +TotEng = -3446.1204 KinEng = 627.2982 Temp = 289.6040 +PotEng = -4073.4187 E_bond = 0.0798 E_angle = 2.6781 +E_dihed = 0.8494 E_impro = 0.0000 E_vdwl = 788.5196 +E_coul = 14648.8185 E_long = -19514.3640 Press = 105.0855 +Volume = 10794.6966 +SHAKE stats (type/ave/delta) on step 780000 + 2 1.09005 5.50779e-07 + 4 0.945043 0 + 5 1.00005 5.61473e-06 + 6 109.47 0.000549909 +---------------- Step 780000 ----- CPU = 2563.2340 (sec) ---------------- +TotEng = -3329.4885 KinEng = 657.3955 Temp = 303.4990 +PotEng = -3986.8840 E_bond = 0.1514 E_angle = 6.2145 +E_dihed = 0.1097 E_impro = 0.0000 E_vdwl = 793.2367 +E_coul = 14726.5894 E_long = -19513.1858 Press = 231.4813 +Volume = 11193.7836 +SHAKE stats (type/ave/delta) on step 785000 + 2 1.08988 1.26505e-06 + 4 0.944899 0 + 5 0.999894 4.59534e-06 + 6 109.47 0.00044268 +---------------- Step 785000 ----- CPU = 2579.4477 (sec) ---------------- +TotEng = -3298.7965 KinEng = 658.2442 Temp = 303.8908 +PotEng = -3957.0407 E_bond = 0.0164 E_angle = 3.1728 +E_dihed = 0.6118 E_impro = 0.0000 E_vdwl = 777.9277 +E_coul = 14772.1874 E_long = -19510.9569 Press = 689.9447 +Volume = 10967.6021 +SHAKE stats (type/ave/delta) on step 790000 + 2 1.08999 3.31294e-07 + 4 0.944995 0 + 5 0.999995 4.17145e-06 + 6 109.47 0.000410847 +---------------- Step 790000 ----- CPU = 2596.4760 (sec) ---------------- +TotEng = -3364.7510 KinEng = 644.9928 Temp = 297.7730 +PotEng = -4009.7438 E_bond = 0.9704 E_angle = 3.4794 +E_dihed = 0.7273 E_impro = 0.0000 E_vdwl = 753.8344 +E_coul = 14740.5586 E_long = -19509.3138 Press = -347.6725 +Volume = 10854.6081 +SHAKE stats (type/ave/delta) on step 795000 + 2 1.08993 3.01532e-07 + 4 0.944941 0 + 5 0.999939 5.72528e-06 + 6 109.47 0.000471864 +---------------- Step 795000 ----- CPU = 2613.3136 (sec) ---------------- +TotEng = -3330.1584 KinEng = 651.5829 Temp = 300.8154 +PotEng = -3981.7412 E_bond = 0.3352 E_angle = 1.3391 +E_dihed = 0.2466 E_impro = 0.0000 E_vdwl = 736.2932 +E_coul = 14790.3160 E_long = -19510.2713 Press = -552.5015 +Volume = 11094.5246 +SHAKE stats (type/ave/delta) on step 800000 + 2 1.09014 1.28871e-06 + 4 0.945121 0 + 5 1.00013 5.46071e-06 + 6 109.47 0.000456658 +---------------- Step 800000 ----- CPU = 2630.0002 (sec) ---------------- +TotEng = -3343.4011 KinEng = 647.5960 Temp = 298.9748 +PotEng = -3990.9972 E_bond = 0.2231 E_angle = 1.8418 +E_dihed = 1.3925 E_impro = 0.0000 E_vdwl = 761.6570 +E_coul = 14752.5780 E_long = -19508.6896 Press = 194.6748 +Volume = 10658.7625 +SHAKE stats (type/ave/delta) on step 805000 + 2 1.08996 8.32091e-08 + 4 0.944965 0 + 5 0.999964 4.26077e-06 + 6 109.47 0.000356195 +---------------- Step 805000 ----- CPU = 2646.5180 (sec) ---------------- +TotEng = -3301.7761 KinEng = 653.3069 Temp = 301.6114 +PotEng = -3955.0830 E_bond = 1.0403 E_angle = 4.0260 +E_dihed = 0.4826 E_impro = 0.0000 E_vdwl = 739.2142 +E_coul = 14810.3421 E_long = -19510.1883 Press = -338.6480 +Volume = 11081.3224 +SHAKE stats (type/ave/delta) on step 810000 + 2 1.08992 7.9878e-07 + 4 0.944929 0 + 5 0.999925 5.73848e-06 + 6 109.47 0.000558535 +---------------- Step 810000 ----- CPU = 2663.2987 (sec) ---------------- +TotEng = -3325.1998 KinEng = 660.6689 Temp = 305.0102 +PotEng = -3985.8687 E_bond = 0.2097 E_angle = 3.9176 +E_dihed = 0.7014 E_impro = 0.0000 E_vdwl = 738.8092 +E_coul = 14783.4794 E_long = -19512.9859 Press = -123.0521 +Volume = 10888.6677 +SHAKE stats (type/ave/delta) on step 815000 + 2 1.09004 1.14559e-06 + 4 0.945034 0 + 5 1.00004 6.16133e-06 + 6 109.47 0.000537153 +---------------- Step 815000 ----- CPU = 2680.3205 (sec) ---------------- +TotEng = -3308.0094 KinEng = 654.8734 Temp = 302.3346 +PotEng = -3962.8827 E_bond = 0.9274 E_angle = 3.5432 +E_dihed = 1.1982 E_impro = 0.0000 E_vdwl = 757.4790 +E_coul = 14784.2952 E_long = -19510.3258 Press = 15.3616 +Volume = 11313.9846 +SHAKE stats (type/ave/delta) on step 820000 + 2 1.09 9.6519e-07 + 4 0.945003 0 + 5 1 9.39541e-06 + 6 109.47 0.000804458 +---------------- Step 820000 ----- CPU = 2696.9231 (sec) ---------------- +TotEng = -3381.4558 KinEng = 631.8358 Temp = 291.6988 +PotEng = -4013.2916 E_bond = 0.5561 E_angle = 2.9797 +E_dihed = 0.3120 E_impro = 0.0000 E_vdwl = 750.1410 +E_coul = 14746.5346 E_long = -19513.8150 Press = -731.1339 +Volume = 11112.6620 +SHAKE stats (type/ave/delta) on step 825000 + 2 1.08997 1.33259e-06 + 4 0.944974 0 + 5 0.999974 8.13997e-06 + 6 109.47 0.000635567 +---------------- Step 825000 ----- CPU = 2713.4546 (sec) ---------------- +TotEng = -3321.3911 KinEng = 637.8557 Temp = 294.4780 +PotEng = -3959.2468 E_bond = 1.5724 E_angle = 4.7031 +E_dihed = 1.8032 E_impro = 0.0000 E_vdwl = 786.5010 +E_coul = 14754.9369 E_long = -19508.7634 Press = 465.6949 +Volume = 10984.1727 +SHAKE stats (type/ave/delta) on step 830000 + 2 1.09004 8.25151e-07 + 4 0.945038 0 + 5 1.00004 5.08278e-06 + 6 109.47 0.000568101 +---------------- Step 830000 ----- CPU = 2729.7949 (sec) ---------------- +TotEng = -3381.8018 KinEng = 636.2063 Temp = 293.7166 +PotEng = -4018.0081 E_bond = 0.2614 E_angle = 2.8888 +E_dihed = 1.4160 E_impro = 0.0000 E_vdwl = 803.3265 +E_coul = 14686.6869 E_long = -19512.5876 Press = 280.2756 +Volume = 11077.8449 +SHAKE stats (type/ave/delta) on step 835000 + 2 1.09009 6.72695e-07 + 4 0.945075 0 + 5 1.00008 3.92523e-06 + 6 109.47 0.000389242 +---------------- Step 835000 ----- CPU = 2746.1420 (sec) ---------------- +TotEng = -3393.7217 KinEng = 607.9322 Temp = 280.6633 +PotEng = -4001.6539 E_bond = 0.1104 E_angle = 4.0519 +E_dihed = 0.5856 E_impro = 0.0000 E_vdwl = 777.3811 +E_coul = 14728.3093 E_long = -19512.0921 Press = -386.8175 +Volume = 11161.9530 +SHAKE stats (type/ave/delta) on step 840000 + 2 1.08996 6.37921e-07 + 4 0.944964 0 + 5 0.999963 6.14692e-06 + 6 109.47 0.000624342 +---------------- Step 840000 ----- CPU = 2762.5032 (sec) ---------------- +TotEng = -3323.6709 KinEng = 648.2519 Temp = 299.2776 +PotEng = -3971.9228 E_bond = 1.4477 E_angle = 4.2466 +E_dihed = 0.3156 E_impro = 0.0000 E_vdwl = 745.1425 +E_coul = 14786.9238 E_long = -19509.9990 Press = -341.3041 +Volume = 10931.9102 +SHAKE stats (type/ave/delta) on step 845000 + 2 1.09012 3.41314e-06 + 4 0.9451 0 + 5 1.00011 8.49163e-06 + 6 109.47 0.000991899 +---------------- Step 845000 ----- CPU = 2778.9334 (sec) ---------------- +TotEng = -3354.3761 KinEng = 670.6813 Temp = 309.6326 +PotEng = -4025.0574 E_bond = 0.0559 E_angle = 4.4902 +E_dihed = 1.5608 E_impro = 0.0000 E_vdwl = 771.0057 +E_coul = 14709.8358 E_long = -19512.0058 Press = -261.6454 +Volume = 10924.0603 +SHAKE stats (type/ave/delta) on step 850000 + 2 1.09002 1.87892e-06 + 4 0.945018 0 + 5 1.00002 6.5771e-06 + 6 109.47 0.000452768 +---------------- Step 850000 ----- CPU = 2795.1818 (sec) ---------------- +TotEng = -3300.8884 KinEng = 663.4141 Temp = 306.2776 +PotEng = -3964.3025 E_bond = 0.4602 E_angle = 6.4986 +E_dihed = 1.2331 E_impro = 0.0000 E_vdwl = 682.1820 +E_coul = 14855.4489 E_long = -19510.1253 Press = -1462.0800 +Volume = 11026.5530 +SHAKE stats (type/ave/delta) on step 855000 + 2 1.09014 3.91321e-07 + 4 0.945121 0 + 5 1.00013 3.77811e-06 + 6 109.47 0.000387475 +---------------- Step 855000 ----- CPU = 2811.8090 (sec) ---------------- +TotEng = -3374.0659 KinEng = 638.9958 Temp = 295.0044 +PotEng = -4013.0616 E_bond = 2.4529 E_angle = 3.1393 +E_dihed = 0.0974 E_impro = 0.0000 E_vdwl = 778.9816 +E_coul = 14714.1321 E_long = -19511.8650 Press = -492.6520 +Volume = 11116.6788 +SHAKE stats (type/ave/delta) on step 860000 + 2 1.09011 1.31253e-07 + 4 0.945097 0 + 5 1.0001 3.66662e-06 + 6 109.47 0.000364998 +---------------- Step 860000 ----- CPU = 2828.7827 (sec) ---------------- +TotEng = -3379.0430 KinEng = 653.8005 Temp = 301.8393 +PotEng = -4032.8435 E_bond = 0.2901 E_angle = 3.6302 +E_dihed = 0.6245 E_impro = 0.0000 E_vdwl = 756.2875 +E_coul = 14717.7243 E_long = -19511.4000 Press = -819.6541 +Volume = 11068.4446 +SHAKE stats (type/ave/delta) on step 865000 + 2 1.08998 2.61601e-06 + 4 0.944981 0 + 5 0.999986 1.78694e-05 + 6 109.47 0.0012249 +---------------- Step 865000 ----- CPU = 2845.5118 (sec) ---------------- +TotEng = -3328.0034 KinEng = 639.6009 Temp = 295.2838 +PotEng = -3967.6043 E_bond = 0.9916 E_angle = 2.5769 +E_dihed = 0.4350 E_impro = 0.0000 E_vdwl = 752.3117 +E_coul = 14785.8201 E_long = -19509.7397 Press = -196.0546 +Volume = 10868.7308 +SHAKE stats (type/ave/delta) on step 870000 + 2 1.09018 9.72272e-07 + 4 0.945155 0 + 5 1.00017 5.95727e-06 + 6 109.47 0.000553727 +---------------- Step 870000 ----- CPU = 2862.5706 (sec) ---------------- +TotEng = -3313.0121 KinEng = 662.4914 Temp = 305.8516 +PotEng = -3975.5035 E_bond = 1.2660 E_angle = 3.4546 +E_dihed = 2.2485 E_impro = 0.0000 E_vdwl = 737.1580 +E_coul = 14791.8299 E_long = -19511.4607 Press = -235.4781 +Volume = 11048.1079 +SHAKE stats (type/ave/delta) on step 875000 + 2 1.09005 4.24751e-07 + 4 0.94504 0 + 5 1.00004 4.51354e-06 + 6 109.47 0.000387749 +---------------- Step 875000 ----- CPU = 2879.6410 (sec) ---------------- +TotEng = -3381.2335 KinEng = 650.4381 Temp = 300.2869 +PotEng = -4031.6716 E_bond = 0.2032 E_angle = 4.3493 +E_dihed = 0.2037 E_impro = 0.0000 E_vdwl = 775.0705 +E_coul = 14700.3316 E_long = -19511.8300 Press = -63.4381 +Volume = 10922.3055 +SHAKE stats (type/ave/delta) on step 880000 + 2 1.09004 6.66402e-07 + 4 0.945037 0 + 5 1.00004 7.08637e-06 + 6 109.47 0.00061856 +---------------- Step 880000 ----- CPU = 2895.4930 (sec) ---------------- +TotEng = -3329.4865 KinEng = 657.0367 Temp = 303.3333 +PotEng = -3986.5232 E_bond = 0.0032 E_angle = 1.5068 +E_dihed = 0.7630 E_impro = 0.0000 E_vdwl = 778.2405 +E_coul = 14743.8030 E_long = -19510.8397 Press = 144.1842 +Volume = 10998.6463 +SHAKE stats (type/ave/delta) on step 885000 + 2 1.09003 6.07662e-06 + 4 0.945025 0 + 5 1.00003 2.14229e-05 + 6 109.47 0.00141326 +---------------- Step 885000 ----- CPU = 2911.2126 (sec) ---------------- +TotEng = -3343.4419 KinEng = 658.2462 Temp = 303.8917 +PotEng = -4001.6881 E_bond = 0.3037 E_angle = 2.6339 +E_dihed = 0.2485 E_impro = 0.0000 E_vdwl = 746.2407 +E_coul = 14758.9394 E_long = -19510.0544 Press = -236.6757 +Volume = 10787.0088 +SHAKE stats (type/ave/delta) on step 890000 + 2 1.09004 6.89178e-07 + 4 0.945037 0 + 5 1.00004 5.36652e-06 + 6 109.47 0.000437015 +---------------- Step 890000 ----- CPU = 2926.8391 (sec) ---------------- +TotEng = -3390.6461 KinEng = 654.4713 Temp = 302.1489 +PotEng = -4045.1174 E_bond = 0.4853 E_angle = 2.7868 +E_dihed = 0.6242 E_impro = 0.0000 E_vdwl = 781.2754 +E_coul = 14682.5046 E_long = -19512.7937 Press = 176.6224 +Volume = 10786.8344 +SHAKE stats (type/ave/delta) on step 895000 + 2 1.09009 1.20702e-06 + 4 0.94508 0 + 5 1.00009 5.8308e-06 + 6 109.47 0.000539271 +---------------- Step 895000 ----- CPU = 2942.5160 (sec) ---------------- +TotEng = -3359.8999 KinEng = 643.7465 Temp = 297.1976 +PotEng = -4003.6463 E_bond = 0.4729 E_angle = 5.7794 +E_dihed = 0.1750 E_impro = 0.0000 E_vdwl = 795.1252 +E_coul = 14705.4291 E_long = -19510.6280 Press = 589.1233 +Volume = 10822.4583 +SHAKE stats (type/ave/delta) on step 900000 + 2 1.08996 6.92541e-07 + 4 0.944969 0 + 5 0.999967 4.55819e-06 + 6 109.47 0.000448175 +---------------- Step 900000 ----- CPU = 2958.0015 (sec) ---------------- +TotEng = -3239.5736 KinEng = 659.5700 Temp = 304.5028 +PotEng = -3899.1436 E_bond = 1.3543 E_angle = 5.0846 +E_dihed = 0.4576 E_impro = 0.0000 E_vdwl = 683.6070 +E_coul = 14919.5089 E_long = -19509.1561 Press = -1380.9196 +Volume = 11245.8365 +SHAKE stats (type/ave/delta) on step 905000 + 2 1.09001 1.20467e-06 + 4 0.945006 0 + 5 1.00001 4.57933e-06 + 6 109.47 0.000463549 +---------------- Step 905000 ----- CPU = 2974.5149 (sec) ---------------- +TotEng = -3346.5911 KinEng = 667.4339 Temp = 308.1334 +PotEng = -4014.0250 E_bond = 0.0010 E_angle = 4.0854 +E_dihed = 0.9148 E_impro = 0.0000 E_vdwl = 759.0503 +E_coul = 14732.8539 E_long = -19510.9305 Press = -296.5650 +Volume = 10858.8362 +SHAKE stats (type/ave/delta) on step 910000 + 2 1.09001 3.15402e-06 + 4 0.945008 0 + 5 1.00001 9.67979e-06 + 6 109.47 0.00087448 +---------------- Step 910000 ----- CPU = 2991.2466 (sec) ---------------- +TotEng = -3324.9552 KinEng = 667.3666 Temp = 308.1023 +PotEng = -3992.3218 E_bond = 0.0666 E_angle = 3.8735 +E_dihed = 0.3661 E_impro = 0.0000 E_vdwl = 763.5794 +E_coul = 14750.7111 E_long = -19510.9184 Press = -17.0999 +Volume = 10885.1470 +SHAKE stats (type/ave/delta) on step 915000 + 2 1.09005 1.33545e-06 + 4 0.945042 0 + 5 1.00005 7.8457e-06 + 6 109.47 0.000671826 +---------------- Step 915000 ----- CPU = 3007.7583 (sec) ---------------- +TotEng = -3318.0832 KinEng = 671.7951 Temp = 310.1468 +PotEng = -3989.8783 E_bond = 0.1843 E_angle = 1.7379 +E_dihed = 0.5837 E_impro = 0.0000 E_vdwl = 792.3810 +E_coul = 14724.2670 E_long = -19509.0321 Press = 498.2176 +Volume = 11054.5685 +SHAKE stats (type/ave/delta) on step 920000 + 2 1.08996 1.30211e-06 + 4 0.944966 0 + 5 0.999965 5.48726e-06 + 6 109.47 0.000478001 +---------------- Step 920000 ----- CPU = 3024.4977 (sec) ---------------- +TotEng = -3294.0060 KinEng = 637.3581 Temp = 294.2483 +PotEng = -3931.3641 E_bond = 0.8568 E_angle = 5.5062 +E_dihed = 0.6436 E_impro = 0.0000 E_vdwl = 700.3101 +E_coul = 14873.8653 E_long = -19512.5461 Press = -1069.7110 +Volume = 11145.1478 +SHAKE stats (type/ave/delta) on step 925000 + 2 1.08995 9.62051e-07 + 4 0.944955 0 + 5 0.999953 5.408e-06 + 6 109.47 0.000448488 +---------------- Step 925000 ----- CPU = 3041.1045 (sec) ---------------- +TotEng = -3394.5181 KinEng = 656.0685 Temp = 302.8863 +PotEng = -4050.5866 E_bond = 1.3402 E_angle = 4.0531 +E_dihed = 0.3941 E_impro = 0.0000 E_vdwl = 735.8985 +E_coul = 14719.3163 E_long = -19511.5888 Press = -1024.6744 +Volume = 10975.0798 +SHAKE stats (type/ave/delta) on step 930000 + 2 1.08999 6.35903e-06 + 4 0.944988 0 + 5 0.999989 1.02991e-05 + 6 109.47 0.00134573 +---------------- Step 930000 ----- CPU = 3057.6001 (sec) ---------------- +TotEng = -3363.4796 KinEng = 664.3469 Temp = 306.7082 +PotEng = -4027.8265 E_bond = 1.0543 E_angle = 2.5532 +E_dihed = 1.1893 E_impro = 0.0000 E_vdwl = 787.2449 +E_coul = 14692.6859 E_long = -19512.5541 Press = 119.8746 +Volume = 10965.2734 +SHAKE stats (type/ave/delta) on step 935000 + 2 1.09009 3.05308e-06 + 4 0.945075 0 + 5 1.00008 6.02111e-06 + 6 109.47 0.000560746 +---------------- Step 935000 ----- CPU = 3074.1159 (sec) ---------------- +TotEng = -3352.6394 KinEng = 652.8304 Temp = 301.3914 +PotEng = -4005.4698 E_bond = 0.5567 E_angle = 3.4195 +E_dihed = 0.2133 E_impro = 0.0000 E_vdwl = 802.1003 +E_coul = 14698.4079 E_long = -19510.1675 Press = 730.6445 +Volume = 11000.7196 +SHAKE stats (type/ave/delta) on step 940000 + 2 1.09013 5.63319e-07 + 4 0.945111 0 + 5 1.00012 4.25133e-06 + 6 109.47 0.000385104 +---------------- Step 940000 ----- CPU = 3090.4051 (sec) ---------------- +TotEng = -3329.0387 KinEng = 638.5600 Temp = 294.8032 +PotEng = -3967.5987 E_bond = 0.7614 E_angle = 2.1450 +E_dihed = 1.6383 E_impro = 0.0000 E_vdwl = 793.4990 +E_coul = 14747.9064 E_long = -19513.5486 Press = 624.1066 +Volume = 10957.7794 +SHAKE stats (type/ave/delta) on step 945000 + 2 1.08991 5.51751e-06 + 4 0.944923 0 + 5 0.999916 1.1235e-05 + 6 109.47 0.000974432 +---------------- Step 945000 ----- CPU = 3106.9718 (sec) ---------------- +TotEng = -3309.8402 KinEng = 656.1259 Temp = 302.9128 +PotEng = -3965.9661 E_bond = 0.1849 E_angle = 4.3097 +E_dihed = 0.3007 E_impro = 0.0000 E_vdwl = 759.3747 +E_coul = 14779.7193 E_long = -19509.8553 Press = 364.2006 +Volume = 10793.0768 +SHAKE stats (type/ave/delta) on step 950000 + 2 1.08998 3.61363e-07 + 4 0.944986 0 + 5 0.999987 1.05739e-05 + 6 109.47 0.000989447 +---------------- Step 950000 ----- CPU = 3123.4558 (sec) ---------------- +TotEng = -3351.2767 KinEng = 655.8142 Temp = 302.7689 +PotEng = -4007.0910 E_bond = 0.2082 E_angle = 3.9011 +E_dihed = 0.2295 E_impro = 0.0000 E_vdwl = 770.6484 +E_coul = 14729.6274 E_long = -19511.7056 Press = -358.4941 +Volume = 11162.4856 +SHAKE stats (type/ave/delta) on step 955000 + 2 1.09007 4.42654e-07 + 4 0.945063 0 + 5 1.00007 4.20563e-06 + 6 109.47 0.000380381 +---------------- Step 955000 ----- CPU = 3139.9133 (sec) ---------------- +TotEng = -3362.7681 KinEng = 664.9850 Temp = 307.0028 +PotEng = -4027.7531 E_bond = 0.5640 E_angle = 4.3209 +E_dihed = 2.1196 E_impro = 0.0000 E_vdwl = 743.3462 +E_coul = 14733.4064 E_long = -19511.5101 Press = -756.3689 +Volume = 11054.3217 +SHAKE stats (type/ave/delta) on step 960000 + 2 1.09017 6.31934e-06 + 4 0.945144 0 + 5 1.00015 1.22543e-05 + 6 109.47 0.000863707 +---------------- Step 960000 ----- CPU = 3156.4369 (sec) ---------------- +TotEng = -3340.1483 KinEng = 653.2364 Temp = 301.5788 +PotEng = -3993.3848 E_bond = 0.8700 E_angle = 3.5836 +E_dihed = 1.3487 E_impro = 0.0000 E_vdwl = 773.0632 +E_coul = 14740.3944 E_long = -19512.6447 Press = 291.7607 +Volume = 10798.1674 +SHAKE stats (type/ave/delta) on step 965000 + 2 1.09002 1.35616e-06 + 4 0.945017 0 + 5 1.00002 8.00784e-06 + 6 109.47 0.00079341 +---------------- Step 965000 ----- CPU = 3172.8276 (sec) ---------------- +TotEng = -3352.0316 KinEng = 644.8462 Temp = 297.7053 +PotEng = -3996.8777 E_bond = 1.0588 E_angle = 3.7404 +E_dihed = 0.2386 E_impro = 0.0000 E_vdwl = 787.0244 +E_coul = 14721.4909 E_long = -19510.4309 Press = 347.4004 +Volume = 11116.1567 +SHAKE stats (type/ave/delta) on step 970000 + 2 1.08987 2.27803e-06 + 4 0.944884 0 + 5 0.999878 7.15192e-06 + 6 109.47 0.000604062 +---------------- Step 970000 ----- CPU = 3189.8481 (sec) ---------------- +TotEng = -3370.5410 KinEng = 652.9396 Temp = 301.4418 +PotEng = -4023.4806 E_bond = 0.8018 E_angle = 3.9432 +E_dihed = 1.4638 E_impro = 0.0000 E_vdwl = 800.7589 +E_coul = 14681.3066 E_long = -19511.7549 Press = 198.2128 +Volume = 11061.7005 +SHAKE stats (type/ave/delta) on step 975000 + 2 1.09004 2.29205e-06 + 4 0.945036 0 + 5 1.00004 6.24793e-06 + 6 109.47 0.000625121 +---------------- Step 975000 ----- CPU = 3206.6155 (sec) ---------------- +TotEng = -3424.1536 KinEng = 636.2088 Temp = 293.7177 +PotEng = -4060.3624 E_bond = 0.6497 E_angle = 3.0695 +E_dihed = 1.2150 E_impro = 0.0000 E_vdwl = 813.6467 +E_coul = 14632.2815 E_long = -19511.2248 Press = 140.5843 +Volume = 11004.0436 +SHAKE stats (type/ave/delta) on step 980000 + 2 1.08993 3.67059e-07 + 4 0.944937 0 + 5 0.999934 4.56506e-06 + 6 109.47 0.000415944 +---------------- Step 980000 ----- CPU = 3223.2597 (sec) ---------------- +TotEng = -3364.6904 KinEng = 652.3340 Temp = 301.1622 +PotEng = -4017.0244 E_bond = 2.4155 E_angle = 6.7744 +E_dihed = 0.7526 E_impro = 0.0000 E_vdwl = 769.8230 +E_coul = 14716.1565 E_long = -19512.9465 Press = -166.0083 +Volume = 10982.1944 +SHAKE stats (type/ave/delta) on step 985000 + 2 1.09 1.68639e-06 + 4 0.945 0 + 5 1 6.01847e-06 + 6 109.47 0.000452902 +---------------- Step 985000 ----- CPU = 3240.0440 (sec) ---------------- +TotEng = -3365.1046 KinEng = 662.5096 Temp = 305.8600 +PotEng = -4027.6142 E_bond = 0.0640 E_angle = 4.8491 +E_dihed = 0.2100 E_impro = 0.0000 E_vdwl = 804.1532 +E_coul = 14672.4012 E_long = -19509.2917 Press = 717.2987 +Volume = 10765.8438 +SHAKE stats (type/ave/delta) on step 990000 + 2 1.09004 1.77432e-06 + 4 0.945039 0 + 5 1.00004 6.79276e-06 + 6 109.47 0.000592054 +---------------- Step 990000 ----- CPU = 3256.4894 (sec) ---------------- +TotEng = -3294.5564 KinEng = 659.7627 Temp = 304.5918 +PotEng = -3954.3191 E_bond = 0.5266 E_angle = 9.8801 +E_dihed = 0.1395 E_impro = 0.0000 E_vdwl = 738.7344 +E_coul = 14806.1865 E_long = -19509.7862 Press = -98.3892 +Volume = 10852.6056 +SHAKE stats (type/ave/delta) on step 995000 + 2 1.09018 1.00763e-06 + 4 0.945153 0 + 5 1.00016 7.08303e-06 + 6 109.47 0.00063335 +---------------- Step 995000 ----- CPU = 3272.9316 (sec) ---------------- +TotEng = -3346.0623 KinEng = 664.6994 Temp = 306.8709 +PotEng = -4010.7617 E_bond = 0.1569 E_angle = 6.2747 +E_dihed = 1.0554 E_impro = 0.0000 E_vdwl = 768.9541 +E_coul = 14727.3294 E_long = -19514.5321 Press = -68.1230 +Volume = 10937.1449 +SHAKE stats (type/ave/delta) on step 1000000 + 2 1.0899 1.06987e-06 + 4 0.944908 0 + 5 0.999905 6.50027e-06 + 6 109.47 0.000567866 +---------------- Step 1000000 ----- CPU = 3289.4245 (sec) ---------------- +TotEng = -3335.9345 KinEng = 670.0452 Temp = 309.3389 +PotEng = -4005.9797 E_bond = 0.7607 E_angle = 6.9787 +E_dihed = 0.4365 E_impro = 0.0000 E_vdwl = 740.0505 +E_coul = 14758.8310 E_long = -19513.0371 Press = -864.8037 +Volume = 11030.5007 +SHAKE stats (type/ave/delta) on step 1005000 + 2 1.09 1.96515e-06 + 4 0.945001 0 + 5 1 7.21264e-06 + 6 109.47 0.000839253 +---------------- Step 1005000 ----- CPU = 3305.0123 (sec) ---------------- +TotEng = -3405.6036 KinEng = 626.4152 Temp = 289.1963 +PotEng = -4032.0189 E_bond = 2.3026 E_angle = 6.6380 +E_dihed = 1.3000 E_impro = 0.0000 E_vdwl = 795.7986 +E_coul = 14672.2611 E_long = -19510.3192 Press = -207.0952 +Volume = 10974.0796 +SHAKE stats (type/ave/delta) on step 1010000 + 2 1.08992 2.30232e-07 + 4 0.944928 0 + 5 0.999925 3.49164e-06 + 6 109.47 0.000375796 +---------------- Step 1010000 ----- CPU = 3320.4594 (sec) ---------------- +TotEng = -3392.8127 KinEng = 651.9684 Temp = 300.9934 +PotEng = -4044.7811 E_bond = 0.7304 E_angle = 3.7503 +E_dihed = 1.0138 E_impro = 0.0000 E_vdwl = 812.3095 +E_coul = 14650.4680 E_long = -19513.0532 Press = 523.0659 +Volume = 10945.1316 +SHAKE stats (type/ave/delta) on step 1015000 + 2 1.09008 5.32276e-07 + 4 0.945072 0 + 5 1.00008 4.35967e-06 + 6 109.47 0.000436439 +---------------- Step 1015000 ----- CPU = 3335.9084 (sec) ---------------- +TotEng = -3360.9202 KinEng = 663.7846 Temp = 306.4486 +PotEng = -4024.7048 E_bond = 0.0446 E_angle = 5.2158 +E_dihed = 0.3144 E_impro = 0.0000 E_vdwl = 763.6391 +E_coul = 14715.5888 E_long = -19509.5075 Press = -574.3922 +Volume = 11146.0095 +SHAKE stats (type/ave/delta) on step 1020000 + 2 1.09007 1.99796e-07 + 4 0.945063 0 + 5 1.00007 4.21883e-06 + 6 109.47 0.000365174 +---------------- Step 1020000 ----- CPU = 3351.1539 (sec) ---------------- +TotEng = -3350.5375 KinEng = 662.9614 Temp = 306.0685 +PotEng = -4013.4988 E_bond = 0.5463 E_angle = 6.3435 +E_dihed = 0.1099 E_impro = 0.0000 E_vdwl = 731.6794 +E_coul = 14758.8129 E_long = -19510.9908 Press = -734.9811 +Volume = 10855.2749 +SHAKE stats (type/ave/delta) on step 1025000 + 2 1.09005 2.31076e-07 + 4 0.945044 0 + 5 1.00005 3.80861e-06 + 6 109.47 0.000393231 +---------------- Step 1025000 ----- CPU = 3366.1928 (sec) ---------------- +TotEng = -3395.3307 KinEng = 628.6265 Temp = 290.2172 +PotEng = -4023.9572 E_bond = 0.7472 E_angle = 4.9851 +E_dihed = 0.4958 E_impro = 0.0000 E_vdwl = 786.7499 +E_coul = 14697.2491 E_long = -19514.1843 Press = -10.5951 +Volume = 10927.9264 +SHAKE stats (type/ave/delta) on step 1030000 + 2 1.08987 2.42999e-06 + 4 0.944886 0 + 5 0.99988 9.00768e-06 + 6 109.47 0.000771016 +---------------- Step 1030000 ----- CPU = 3382.4256 (sec) ---------------- +TotEng = -3385.1096 KinEng = 634.9682 Temp = 293.1450 +PotEng = -4020.0778 E_bond = 4.0160 E_angle = 3.7214 +E_dihed = 0.3793 E_impro = 0.0000 E_vdwl = 808.5473 +E_coul = 14674.9403 E_long = -19511.6820 Press = 874.8254 +Volume = 10827.0301 +SHAKE stats (type/ave/delta) on step 1035000 + 2 1.08997 1.5781e-07 + 4 0.944977 0 + 5 0.999977 3.45976e-06 + 6 109.47 0.000379373 +---------------- Step 1035000 ----- CPU = 3398.9136 (sec) ---------------- +TotEng = -3370.4042 KinEng = 637.6589 Temp = 294.3872 +PotEng = -4008.0630 E_bond = 0.0328 E_angle = 4.9668 +E_dihed = 1.1785 E_impro = 0.0000 E_vdwl = 811.8652 +E_coul = 14687.1655 E_long = -19513.2720 Press = 825.7880 +Volume = 10991.5196 +SHAKE stats (type/ave/delta) on step 1040000 + 2 1.08997 1.60545e-06 + 4 0.94497 0 + 5 0.999969 8.94629e-06 + 6 109.47 0.000773668 +---------------- Step 1040000 ----- CPU = 3415.2920 (sec) ---------------- +TotEng = -3273.3047 KinEng = 651.1038 Temp = 300.5943 +PotEng = -3924.4085 E_bond = 0.5453 E_angle = 4.5052 +E_dihed = 0.5444 E_impro = 0.0000 E_vdwl = 749.6801 +E_coul = 14833.3043 E_long = -19512.9878 Press = 297.9410 +Volume = 10906.3162 +SHAKE stats (type/ave/delta) on step 1045000 + 2 1.09001 2.19349e-06 + 4 0.945008 0 + 5 1.00001 7.50987e-06 + 6 109.47 0.000579381 +---------------- Step 1045000 ----- CPU = 3431.5607 (sec) ---------------- +TotEng = -3384.9927 KinEng = 668.3864 Temp = 308.5731 +PotEng = -4053.3791 E_bond = 0.1935 E_angle = 4.7901 +E_dihed = 0.4507 E_impro = 0.0000 E_vdwl = 808.6593 +E_coul = 14644.8784 E_long = -19512.3511 Press = 567.8995 +Volume = 10785.0702 +SHAKE stats (type/ave/delta) on step 1050000 + 2 1.08994 4.58257e-07 + 4 0.944945 0 + 5 0.999943 4.57333e-06 + 6 109.47 0.000389319 +---------------- Step 1050000 ----- CPU = 3447.9339 (sec) ---------------- +TotEng = -3290.7460 KinEng = 668.7356 Temp = 308.7343 +PotEng = -3959.4816 E_bond = 0.0012 E_angle = 4.7030 +E_dihed = 1.6461 E_impro = 0.0000 E_vdwl = 756.1983 +E_coul = 14789.1549 E_long = -19511.1851 Press = 369.2330 +Volume = 10841.7662 +SHAKE stats (type/ave/delta) on step 1055000 + 2 1.09002 1.4991e-06 + 4 0.945018 0 + 5 1.00002 1.4464e-05 + 6 109.47 0.000959715 +---------------- Step 1055000 ----- CPU = 3464.2016 (sec) ---------------- +TotEng = -3404.7707 KinEng = 605.0359 Temp = 279.3261 +PotEng = -4009.8066 E_bond = 1.6947 E_angle = 3.4620 +E_dihed = 2.1345 E_impro = 0.0000 E_vdwl = 715.0401 +E_coul = 14779.8242 E_long = -19511.9621 Press = -1290.5563 +Volume = 11092.7701 +SHAKE stats (type/ave/delta) on step 1060000 + 2 1.09005 4.12738e-06 + 4 0.945045 0 + 5 1.00005 1.21373e-05 + 6 109.47 0.00098713 +---------------- Step 1060000 ----- CPU = 3480.6139 (sec) ---------------- +TotEng = -3329.1773 KinEng = 677.6316 Temp = 312.8413 +PotEng = -4006.8089 E_bond = 0.3649 E_angle = 2.1006 +E_dihed = 1.2618 E_impro = 0.0000 E_vdwl = 725.8102 +E_coul = 14773.6722 E_long = -19510.0186 Press = -906.7476 +Volume = 11011.4284 +SHAKE stats (type/ave/delta) on step 1065000 + 2 1.09006 1.03187e-06 + 4 0.945048 0 + 5 1.00005 3.31028e-06 + 6 109.47 0.000355844 +---------------- Step 1065000 ----- CPU = 3497.2158 (sec) ---------------- +TotEng = -3292.6828 KinEng = 650.6679 Temp = 300.3930 +PotEng = -3943.3507 E_bond = 0.4625 E_angle = 4.2768 +E_dihed = 0.8814 E_impro = 0.0000 E_vdwl = 716.3830 +E_coul = 14846.3369 E_long = -19511.6912 Press = -853.1994 +Volume = 11202.1432 +SHAKE stats (type/ave/delta) on step 1070000 + 2 1.09003 3.37427e-06 + 4 0.945024 0 + 5 1.00003 7.6831e-06 + 6 109.47 0.000731212 +---------------- Step 1070000 ----- CPU = 3513.8979 (sec) ---------------- +TotEng = -3319.7073 KinEng = 668.9811 Temp = 308.8476 +PotEng = -3988.6884 E_bond = 1.9548 E_angle = 2.7634 +E_dihed = 0.1550 E_impro = 0.0000 E_vdwl = 733.9441 +E_coul = 14783.3397 E_long = -19510.8454 Press = -1187.6705 +Volume = 11383.7823 +SHAKE stats (type/ave/delta) on step 1075000 + 2 1.09006 1.07642e-06 + 4 0.945051 0 + 5 1.00006 8.48088e-06 + 6 109.47 0.000714341 +---------------- Step 1075000 ----- CPU = 3530.5444 (sec) ---------------- +TotEng = -3348.8589 KinEng = 638.1409 Temp = 294.6097 +PotEng = -3986.9998 E_bond = 2.0618 E_angle = 3.2974 +E_dihed = 1.1527 E_impro = 0.0000 E_vdwl = 803.1858 +E_coul = 14715.3468 E_long = -19512.0444 Press = 1470.7082 +Volume = 10618.7968 +SHAKE stats (type/ave/delta) on step 1080000 + 2 1.0899 6.19231e-07 + 4 0.944915 0 + 5 0.999911 5.20514e-06 + 6 109.47 0.000425038 +---------------- Step 1080000 ----- CPU = 3547.3426 (sec) ---------------- +TotEng = -3401.3303 KinEng = 620.9604 Temp = 286.6780 +PotEng = -4022.2907 E_bond = 1.1706 E_angle = 2.9925 +E_dihed = 0.7511 E_impro = 0.0000 E_vdwl = 795.6886 +E_coul = 14690.2436 E_long = -19513.1370 Press = 105.1777 +Volume = 10996.2246 +SHAKE stats (type/ave/delta) on step 1085000 + 2 1.09004 3.33896e-07 + 4 0.945038 0 + 5 1.00004 5.11649e-06 + 6 109.47 0.000400455 +---------------- Step 1085000 ----- CPU = 3564.1347 (sec) ---------------- +TotEng = -3335.0161 KinEng = 666.3077 Temp = 307.6135 +PotEng = -4001.3239 E_bond = 0.3554 E_angle = 4.0872 +E_dihed = 1.3659 E_impro = 0.0000 E_vdwl = 812.2099 +E_coul = 14692.6965 E_long = -19512.0389 Press = 1247.2647 +Volume = 10769.9253 +SHAKE stats (type/ave/delta) on step 1090000 + 2 1.08987 1.09507e-06 + 4 0.94489 0 + 5 0.999884 7.73473e-06 + 6 109.47 0.000528111 +---------------- Step 1090000 ----- CPU = 3580.7979 (sec) ---------------- +TotEng = -3331.5335 KinEng = 651.2197 Temp = 300.6478 +PotEng = -3982.7532 E_bond = 0.0576 E_angle = 7.6170 +E_dihed = 0.0793 E_impro = 0.0000 E_vdwl = 784.1530 +E_coul = 14738.3369 E_long = -19512.9970 Press = 882.2250 +Volume = 10737.9327 +SHAKE stats (type/ave/delta) on step 1095000 + 2 1.08998 1.93255e-07 4 0.944984 0 - 5 0.999984 5.57084e-06 - 6 109.47 0.000347641 ----------------- Step 2500000 ----- CPU = 6877.1750 (sec) ---------------- -TotEng = -3355.9425 KinEng = 679.4473 Temp = 313.6796 -PotEng = -4035.3898 E_bond = 0.0618 E_angle = 4.6781 -E_dihed = 1.2120 E_impro = 0.0000 E_vdwl = 810.4631 -E_coul = 14573.1158 E_long = -19424.9206 Press = 516.1140 -Volume = 10899.9759 -Loop time of 6877.18 on 8 procs for 2500000 steps with 1090 atoms + 5 0.999984 4.84094e-06 + 6 109.47 0.000366625 +---------------- Step 1095000 ----- CPU = 3597.3515 (sec) ---------------- +TotEng = -3364.2957 KinEng = 627.1892 Temp = 289.5536 +PotEng = -3991.4848 E_bond = 0.0046 E_angle = 4.8962 +E_dihed = 0.2278 E_impro = 0.0000 E_vdwl = 709.5685 +E_coul = 14805.4921 E_long = -19511.6740 Press = -1181.7805 +Volume = 11016.1607 +SHAKE stats (type/ave/delta) on step 1100000 + 2 1.09 4.43377e-07 + 4 0.944999 0 + 5 1 4.89195e-06 + 6 109.47 0.000452464 +---------------- Step 1100000 ----- CPU = 3613.9708 (sec) ---------------- +TotEng = -3348.3353 KinEng = 669.7173 Temp = 309.1875 +PotEng = -4018.0526 E_bond = 0.1335 E_angle = 4.0270 +E_dihed = 1.3650 E_impro = 0.0000 E_vdwl = 862.9679 +E_coul = 14622.5341 E_long = -19509.0801 Press = 2033.3815 +Volume = 10776.6881 +SHAKE stats (type/ave/delta) on step 1105000 + 2 1.08995 1.79439e-07 + 4 0.944955 0 + 5 0.999954 3.76963e-06 + 6 109.47 0.000369681 +---------------- Step 1105000 ----- CPU = 3630.6393 (sec) ---------------- +TotEng = -3369.9315 KinEng = 638.0375 Temp = 294.5620 +PotEng = -4007.9690 E_bond = 0.9001 E_angle = 2.9934 +E_dihed = 1.7704 E_impro = 0.0000 E_vdwl = 777.1987 +E_coul = 14719.4595 E_long = -19510.2910 Press = -26.5930 +Volume = 10954.1201 +SHAKE stats (type/ave/delta) on step 1110000 + 2 1.08991 1.66546e-06 + 4 0.944924 0 + 5 0.99992 7.54965e-06 + 6 109.47 0.00113139 +---------------- Step 1110000 ----- CPU = 3647.3197 (sec) ---------------- +TotEng = -3368.1646 KinEng = 642.9638 Temp = 296.8363 +PotEng = -4011.1284 E_bond = 0.2098 E_angle = 3.3205 +E_dihed = 0.0687 E_impro = 0.0000 E_vdwl = 813.6299 +E_coul = 14684.9848 E_long = -19513.3421 Press = 931.7420 +Volume = 10917.7804 +SHAKE stats (type/ave/delta) on step 1115000 + 2 1.08995 4.6271e-07 + 4 0.944957 0 + 5 0.999956 3.65242e-06 + 6 109.47 0.000342351 +---------------- Step 1115000 ----- CPU = 3664.3111 (sec) ---------------- +TotEng = -3288.3560 KinEng = 693.0133 Temp = 319.9426 +PotEng = -3981.3693 E_bond = 1.6834 E_angle = 3.2836 +E_dihed = 0.5437 E_impro = 0.0000 E_vdwl = 778.0980 +E_coul = 14745.3961 E_long = -19510.3742 Press = 406.3824 +Volume = 10990.9635 +SHAKE stats (type/ave/delta) on step 1120000 + 2 1.08989 3.1009e-06 + 4 0.944904 0 + 5 0.999899 6.58029e-06 + 6 109.47 0.000524954 +---------------- Step 1120000 ----- CPU = 3681.1104 (sec) ---------------- +TotEng = -3333.3587 KinEng = 644.3053 Temp = 297.4556 +PotEng = -3977.6640 E_bond = 0.6004 E_angle = 3.2146 +E_dihed = 0.8077 E_impro = 0.0000 E_vdwl = 733.2917 +E_coul = 14797.7046 E_long = -19513.2830 Press = -623.4898 +Volume = 11089.1623 +SHAKE stats (type/ave/delta) on step 1125000 + 2 1.08997 7.76801e-07 + 4 0.944976 0 + 5 0.999975 5.2992e-06 + 6 109.47 0.000779213 +---------------- Step 1125000 ----- CPU = 3698.0898 (sec) ---------------- +TotEng = -3345.5193 KinEng = 647.6602 Temp = 299.0044 +PotEng = -3993.1794 E_bond = 0.2498 E_angle = 3.7415 +E_dihed = 0.2248 E_impro = 0.0000 E_vdwl = 698.9968 +E_coul = 14814.8534 E_long = -19511.2457 Press = -1534.5977 +Volume = 11077.3247 +SHAKE stats (type/ave/delta) on step 1130000 + 2 1.08993 1.16445e-06 + 4 0.944942 0 + 5 0.999939 5.37528e-06 + 6 109.47 0.000633395 +---------------- Step 1130000 ----- CPU = 3713.4968 (sec) ---------------- +TotEng = -3372.4132 KinEng = 635.0673 Temp = 293.1907 +PotEng = -4007.4805 E_bond = 0.0849 E_angle = 4.4872 +E_dihed = 0.6838 E_impro = 0.0000 E_vdwl = 781.5163 +E_coul = 14717.9534 E_long = -19512.2060 Press = 33.2022 +Volume = 10933.4002 +SHAKE stats (type/ave/delta) on step 1135000 + 2 1.08996 7.34625e-07 + 4 0.944962 8.88178e-16 + 5 0.999961 4.34625e-06 + 6 109.47 0.000392335 +---------------- Step 1135000 ----- CPU = 3728.9000 (sec) ---------------- +TotEng = -3341.8544 KinEng = 616.9470 Temp = 284.8252 +PotEng = -3958.8015 E_bond = 0.9916 E_angle = 2.4229 +E_dihed = 0.0135 E_impro = 0.0000 E_vdwl = 760.8255 +E_coul = 14786.3417 E_long = -19509.3967 Press = -608.2269 +Volume = 11360.6386 +SHAKE stats (type/ave/delta) on step 1140000 + 2 1.09 1.05523e-06 + 4 0.945001 0 + 5 1 9.23361e-06 + 6 109.47 0.000869654 +---------------- Step 1140000 ----- CPU = 3744.0973 (sec) ---------------- +TotEng = -3368.3961 KinEng = 617.4675 Temp = 285.0654 +PotEng = -3985.8636 E_bond = 0.0983 E_angle = 2.0778 +E_dihed = 0.6955 E_impro = 0.0000 E_vdwl = 801.9431 +E_coul = 14720.4052 E_long = -19511.0834 Press = 571.3322 +Volume = 11045.5558 +SHAKE stats (type/ave/delta) on step 1145000 + 2 1.08994 9.65497e-07 + 4 0.944945 0 + 5 0.999942 6.25808e-06 + 6 109.47 0.000438534 +---------------- Step 1145000 ----- CPU = 3759.4552 (sec) ---------------- +TotEng = -3373.0419 KinEng = 632.0667 Temp = 291.8054 +PotEng = -4005.1086 E_bond = 0.3375 E_angle = 3.9502 +E_dihed = 1.0084 E_impro = 0.0000 E_vdwl = 771.4400 +E_coul = 14732.3274 E_long = -19514.1721 Press = -158.2400 +Volume = 11107.7545 +SHAKE stats (type/ave/delta) on step 1150000 + 2 1.08999 5.131e-07 + 4 0.944992 1.88738e-15 + 5 0.999994 8.2536e-06 + 6 109.47 0.000709164 +---------------- Step 1150000 ----- CPU = 3774.6825 (sec) ---------------- +TotEng = -3373.7755 KinEng = 619.1284 Temp = 285.8322 +PotEng = -3992.9039 E_bond = 1.0400 E_angle = 5.6397 +E_dihed = 1.8905 E_impro = 0.0000 E_vdwl = 832.5430 +E_coul = 14679.2841 E_long = -19513.3012 Press = 1300.7369 +Volume = 10896.3282 +SHAKE stats (type/ave/delta) on step 1155000 + 2 1.08998 2.81731e-07 + 4 0.944983 0 + 5 0.999983 4.55541e-06 + 6 109.47 0.000406449 +---------------- Step 1155000 ----- CPU = 3791.6717 (sec) ---------------- +TotEng = -3320.4402 KinEng = 677.7773 Temp = 312.9086 +PotEng = -3998.2176 E_bond = 0.0796 E_angle = 4.4925 +E_dihed = 1.4804 E_impro = 0.0000 E_vdwl = 742.2807 +E_coul = 14765.2557 E_long = -19511.8065 Press = -378.9208 +Volume = 11024.5726 +SHAKE stats (type/ave/delta) on step 1160000 + 2 1.08995 1.94504e-07 + 4 0.944956 0 + 5 0.999954 6.03031e-06 + 6 109.47 0.000557431 +---------------- Step 1160000 ----- CPU = 3808.3774 (sec) ---------------- +TotEng = -3384.1420 KinEng = 646.7366 Temp = 298.5781 +PotEng = -4030.8787 E_bond = 1.2922 E_angle = 3.6336 +E_dihed = 0.6642 E_impro = 0.0000 E_vdwl = 774.0262 +E_coul = 14703.1859 E_long = -19513.6807 Press = -449.3731 +Volume = 10984.3956 +SHAKE stats (type/ave/delta) on step 1165000 + 2 1.09005 6.77899e-07 + 4 0.945047 0 + 5 1.00005 4.91017e-06 + 6 109.47 0.000419245 +---------------- Step 1165000 ----- CPU = 3824.9942 (sec) ---------------- +TotEng = -3382.5485 KinEng = 631.6326 Temp = 291.6050 +PotEng = -4014.1811 E_bond = 0.8381 E_angle = 3.4383 +E_dihed = 1.5109 E_impro = 0.0000 E_vdwl = 781.6965 +E_coul = 14706.9612 E_long = -19508.6261 Press = 278.8786 +Volume = 10834.3641 +SHAKE stats (type/ave/delta) on step 1170000 + 2 1.09004 4.84051e-06 + 4 0.945037 0 + 5 1.00004 1.02316e-05 + 6 109.47 0.00105991 +---------------- Step 1170000 ----- CPU = 3841.5963 (sec) ---------------- +TotEng = -3311.9874 KinEng = 686.2488 Temp = 316.8196 +PotEng = -3998.2361 E_bond = 0.2613 E_angle = 3.6137 +E_dihed = 0.1075 E_impro = 0.0000 E_vdwl = 806.5755 +E_coul = 14702.2188 E_long = -19511.0129 Press = 761.1371 +Volume = 11144.5268 +SHAKE stats (type/ave/delta) on step 1175000 + 2 1.08988 1.10829e-07 + 4 0.944897 0 + 5 0.999892 3.83384e-06 + 6 109.47 0.000410323 +---------------- Step 1175000 ----- CPU = 3858.3970 (sec) ---------------- +TotEng = -3397.6386 KinEng = 646.0376 Temp = 298.2553 +PotEng = -4043.6761 E_bond = 0.9357 E_angle = 3.4710 +E_dihed = 1.1700 E_impro = 0.0000 E_vdwl = 826.5833 +E_coul = 14635.1816 E_long = -19511.0179 Press = 895.7734 +Volume = 10954.2095 +SHAKE stats (type/ave/delta) on step 1180000 + 2 1.09002 7.4665e-08 + 4 0.945019 0 + 5 1.00002 3.60447e-06 + 6 109.47 0.00035227 +---------------- Step 1180000 ----- CPU = 3875.2368 (sec) ---------------- +TotEng = -3392.0756 KinEng = 624.6864 Temp = 288.3982 +PotEng = -4016.7620 E_bond = 1.4624 E_angle = 6.5574 +E_dihed = 0.5544 E_impro = 0.0000 E_vdwl = 789.9243 +E_coul = 14696.2613 E_long = -19511.5219 Press = 240.8995 +Volume = 10941.4643 +SHAKE stats (type/ave/delta) on step 1185000 + 2 1.08989 5.39783e-07 + 4 0.944907 0 + 5 0.999902 5.24482e-06 + 6 109.47 0.000510786 +---------------- Step 1185000 ----- CPU = 3892.1203 (sec) ---------------- +TotEng = -3345.1798 KinEng = 659.4803 Temp = 304.4614 +PotEng = -4004.6600 E_bond = 2.3729 E_angle = 3.0451 +E_dihed = 0.7623 E_impro = 0.0000 E_vdwl = 778.3638 +E_coul = 14718.5805 E_long = -19507.7847 Press = -246.8744 +Volume = 11054.9352 +SHAKE stats (type/ave/delta) on step 1190000 + 2 1.09002 1.72864e-06 + 4 0.945016 0 + 5 1.00002 9.68487e-06 + 6 109.47 0.000661467 +---------------- Step 1190000 ----- CPU = 3909.5791 (sec) ---------------- +TotEng = -3405.1588 KinEng = 644.6273 Temp = 297.6043 +PotEng = -4049.7861 E_bond = 1.2120 E_angle = 4.0080 +E_dihed = 0.1205 E_impro = 0.0000 E_vdwl = 798.0915 +E_coul = 14661.4507 E_long = -19514.6688 Press = 616.8582 +Volume = 10728.1553 +SHAKE stats (type/ave/delta) on step 1195000 + 2 1.08994 1.49423e-08 + 4 0.944949 0 + 5 0.999947 3.33822e-06 + 6 109.47 0.000347507 +---------------- Step 1195000 ----- CPU = 3926.6975 (sec) ---------------- +TotEng = -3283.1730 KinEng = 690.2987 Temp = 318.6893 +PotEng = -3973.4717 E_bond = 0.2421 E_angle = 3.4023 +E_dihed = 0.2471 E_impro = 0.0000 E_vdwl = 716.8168 +E_coul = 14815.2863 E_long = -19509.4663 Press = -636.6806 +Volume = 10989.3255 +SHAKE stats (type/ave/delta) on step 1200000 + 2 1.09 5.62928e-06 + 4 0.945 0 + 5 1 1.01931e-05 + 6 109.47 0.000924627 +---------------- Step 1200000 ----- CPU = 3943.6164 (sec) ---------------- +TotEng = -3308.8549 KinEng = 661.0150 Temp = 305.1699 +PotEng = -3969.8698 E_bond = 0.2198 E_angle = 3.3275 +E_dihed = 2.8080 E_impro = 0.0000 E_vdwl = 773.2927 +E_coul = 14761.0371 E_long = -19510.5549 Press = 193.1085 +Volume = 10918.9355 +SHAKE stats (type/ave/delta) on step 1205000 + 2 1.09 4.30655e-06 + 4 0.944999 0 + 5 0.999999 9.95687e-06 + 6 109.47 0.000722258 +---------------- Step 1205000 ----- CPU = 3960.5977 (sec) ---------------- +TotEng = -3380.6383 KinEng = 639.6126 Temp = 295.2891 +PotEng = -4020.2509 E_bond = 0.1324 E_angle = 1.5035 +E_dihed = 0.2375 E_impro = 0.0000 E_vdwl = 752.1792 +E_coul = 14738.3974 E_long = -19512.7009 Press = -862.2393 +Volume = 11148.9961 +SHAKE stats (type/ave/delta) on step 1210000 + 2 1.09005 2.94467e-06 + 4 0.945046 0 + 5 1.00005 7.21542e-06 + 6 109.47 0.000662178 +---------------- Step 1210000 ----- CPU = 3977.7140 (sec) ---------------- +TotEng = -3364.2416 KinEng = 625.1513 Temp = 288.6128 +PotEng = -3989.3929 E_bond = 1.0165 E_angle = 2.4118 +E_dihed = 0.1444 E_impro = 0.0000 E_vdwl = 758.9397 +E_coul = 14760.5767 E_long = -19512.4820 Press = -239.7055 +Volume = 11008.1937 +SHAKE stats (type/ave/delta) on step 1215000 + 2 1.08983 2.39807e-07 + 4 0.944849 0 + 5 0.999841 5.0137e-06 + 6 109.47 0.000436183 +---------------- Step 1215000 ----- CPU = 3994.3984 (sec) ---------------- +TotEng = -3408.1003 KinEng = 657.8813 Temp = 303.7232 +PotEng = -4065.9816 E_bond = 0.6003 E_angle = 2.9213 +E_dihed = 1.1005 E_impro = 0.0000 E_vdwl = 729.6357 +E_coul = 14712.1585 E_long = -19512.3980 Press = -1390.3027 +Volume = 11051.8268 +SHAKE stats (type/ave/delta) on step 1220000 + 2 1.09003 1.83882e-06 + 4 0.945024 0 + 5 1.00003 1.06825e-05 + 6 109.47 0.00117741 +---------------- Step 1220000 ----- CPU = 4012.0631 (sec) ---------------- +TotEng = -3328.7190 KinEng = 683.9196 Temp = 315.7443 +PotEng = -4012.6386 E_bond = 0.2421 E_angle = 1.7851 +E_dihed = 0.2643 E_impro = 0.0000 E_vdwl = 772.6352 +E_coul = 14724.5487 E_long = -19512.1141 Press = 285.2872 +Volume = 10856.8285 +SHAKE stats (type/ave/delta) on step 1225000 + 2 1.08993 1.168e-06 + 4 0.944943 0 + 5 0.999941 5.14157e-06 + 6 109.47 0.000586277 +---------------- Step 1225000 ----- CPU = 4028.9821 (sec) ---------------- +TotEng = -3305.1207 KinEng = 665.0008 Temp = 307.0101 +PotEng = -3970.1215 E_bond = 0.8073 E_angle = 3.2496 +E_dihed = 0.8047 E_impro = 0.0000 E_vdwl = 715.2011 +E_coul = 14824.3346 E_long = -19514.5188 Press = -878.0762 +Volume = 10967.0153 +SHAKE stats (type/ave/delta) on step 1230000 + 2 1.0899 5.26142e-07 + 4 0.944912 0 + 5 0.999908 4.20872e-06 + 6 109.47 0.000425138 +---------------- Step 1230000 ----- CPU = 4046.1255 (sec) ---------------- +TotEng = -3352.9715 KinEng = 655.9245 Temp = 302.8198 +PotEng = -4008.8959 E_bond = 0.1280 E_angle = 4.6325 +E_dihed = 0.3735 E_impro = 0.0000 E_vdwl = 783.6233 +E_coul = 14713.8541 E_long = -19511.5073 Press = 392.2416 +Volume = 10901.1386 +SHAKE stats (type/ave/delta) on step 1235000 + 2 1.09007 1.09587e-06 + 4 0.94506 1.22125e-15 + 5 1.00006 6.34984e-06 + 6 109.47 0.00055815 +---------------- Step 1235000 ----- CPU = 4062.8996 (sec) ---------------- +TotEng = -3375.5771 KinEng = 638.6807 Temp = 294.8589 +PotEng = -4014.2578 E_bond = 0.9128 E_angle = 2.4461 +E_dihed = 0.1050 E_impro = 0.0000 E_vdwl = 746.4149 +E_coul = 14745.2348 E_long = -19509.3714 Press = -753.5233 +Volume = 10922.3051 +SHAKE stats (type/ave/delta) on step 1240000 + 2 1.09008 5.31575e-06 + 4 0.945068 0 + 5 1.00007 9.03351e-06 + 6 109.47 0.000771018 +---------------- Step 1240000 ----- CPU = 4079.3528 (sec) ---------------- +TotEng = -3307.3720 KinEng = 673.3710 Temp = 310.8744 +PotEng = -3980.7430 E_bond = 0.5832 E_angle = 1.3126 +E_dihed = 0.0459 E_impro = 0.0000 E_vdwl = 812.4842 +E_coul = 14713.9100 E_long = -19509.0790 Press = 940.8002 +Volume = 11038.6618 +SHAKE stats (type/ave/delta) on step 1245000 + 2 1.09005 2.22863e-06 + 4 0.945041 0 + 5 1.00004 1.08672e-05 + 6 109.47 0.000607471 +---------------- Step 1245000 ----- CPU = 4096.3559 (sec) ---------------- +TotEng = -3329.2929 KinEng = 650.1761 Temp = 300.1660 +PotEng = -3979.4690 E_bond = 0.1792 E_angle = 2.9720 +E_dihed = 1.2032 E_impro = 0.0000 E_vdwl = 782.8168 +E_coul = 14745.3584 E_long = -19511.9986 Press = 357.8996 +Volume = 11034.5208 +SHAKE stats (type/ave/delta) on step 1250000 + 2 1.09003 1.75233e-06 + 4 0.945026 0 + 5 1.00003 1.87382e-05 + 6 109.47 0.00240497 +---------------- Step 1250000 ----- CPU = 4112.4912 (sec) ---------------- +TotEng = -3377.1064 KinEng = 642.1419 Temp = 296.4568 +PotEng = -4019.2483 E_bond = 0.2348 E_angle = 2.6435 +E_dihed = 0.0900 E_impro = 0.0000 E_vdwl = 805.1487 +E_coul = 14686.0317 E_long = -19513.3970 Press = 397.5666 +Volume = 11006.9292 +SHAKE stats (type/ave/delta) on step 1255000 + 2 1.09014 3.96723e-08 + 4 0.945124 0 + 5 1.00013 3.76994e-06 + 6 109.47 0.000346836 +---------------- Step 1255000 ----- CPU = 4128.0848 (sec) ---------------- +TotEng = -3330.0573 KinEng = 650.1238 Temp = 300.1418 +PotEng = -3980.1811 E_bond = 0.9421 E_angle = 2.8057 +E_dihed = 1.9481 E_impro = 0.0000 E_vdwl = 794.8077 +E_coul = 14729.4919 E_long = -19510.1766 Press = 369.7460 +Volume = 11173.8471 +SHAKE stats (type/ave/delta) on step 1260000 + 2 1.08992 2.19627e-06 + 4 0.944927 0 + 5 0.999925 7.15442e-06 + 6 109.47 0.000713246 +---------------- Step 1260000 ----- CPU = 4143.3095 (sec) ---------------- +TotEng = -3340.0391 KinEng = 656.3663 Temp = 303.0238 +PotEng = -3996.4055 E_bond = 0.3397 E_angle = 4.7720 +E_dihed = 0.7802 E_impro = 0.0000 E_vdwl = 799.5178 +E_coul = 14712.6268 E_long = -19514.4420 Press = 858.6152 +Volume = 10824.5699 +SHAKE stats (type/ave/delta) on step 1265000 + 2 1.09001 6.50018e-07 + 4 0.945006 0 + 5 1.00001 8.16393e-06 + 6 109.47 0.000631302 +---------------- Step 1265000 ----- CPU = 4158.6967 (sec) ---------------- +TotEng = -3317.4314 KinEng = 692.5194 Temp = 319.7145 +PotEng = -4009.9507 E_bond = 0.0599 E_angle = 5.8964 +E_dihed = 1.5204 E_impro = 0.0000 E_vdwl = 696.2283 +E_coul = 14797.1459 E_long = -19510.8016 Press = -1180.5719 +Volume = 10843.3225 +SHAKE stats (type/ave/delta) on step 1270000 + 2 1.09005 3.32452e-06 + 4 0.945041 0 + 5 1.00004 1.23018e-05 + 6 109.47 0.00132588 +---------------- Step 1270000 ----- CPU = 4173.9009 (sec) ---------------- +TotEng = -3354.0268 KinEng = 644.7746 Temp = 297.6723 +PotEng = -3998.8014 E_bond = 0.2350 E_angle = 3.7200 +E_dihed = 0.1696 E_impro = 0.0000 E_vdwl = 795.9048 +E_coul = 14713.7330 E_long = -19512.5638 Press = 755.5971 +Volume = 10779.9053 +SHAKE stats (type/ave/delta) on step 1275000 + 2 1.09012 1.22915e-06 + 4 0.945106 0 + 5 1.00011 4.27305e-06 + 6 109.47 0.000381594 +---------------- Step 1275000 ----- CPU = 4189.1273 (sec) ---------------- +TotEng = -3339.5825 KinEng = 663.3894 Temp = 306.2662 +PotEng = -4002.9719 E_bond = 0.2896 E_angle = 1.4150 +E_dihed = 0.1048 E_impro = 0.0000 E_vdwl = 762.9918 +E_coul = 14744.6096 E_long = -19512.3827 Press = 51.3486 +Volume = 10876.8331 +SHAKE stats (type/ave/delta) on step 1280000 + 2 1.08993 1.10275e-07 + 4 0.944938 0 + 5 0.999935 3.61685e-06 + 6 109.47 0.000349043 +---------------- Step 1280000 ----- CPU = 4205.9533 (sec) ---------------- +TotEng = -3327.3115 KinEng = 639.4149 Temp = 295.1979 +PotEng = -3966.7264 E_bond = 0.8477 E_angle = 4.1561 +E_dihed = 0.2279 E_impro = 0.0000 E_vdwl = 727.7035 +E_coul = 14809.3814 E_long = -19509.0429 Press = -539.7441 +Volume = 10932.8841 +SHAKE stats (type/ave/delta) on step 1285000 + 2 1.08998 1.33599e-07 + 4 0.94498 0 + 5 0.999979 3.53295e-06 + 6 109.47 0.000381119 +---------------- Step 1285000 ----- CPU = 4223.1642 (sec) ---------------- +TotEng = -3309.7965 KinEng = 681.8449 Temp = 314.7865 +PotEng = -3991.6414 E_bond = 0.4160 E_angle = 3.3326 +E_dihed = 0.3573 E_impro = 0.0000 E_vdwl = 699.4438 +E_coul = 14815.9830 E_long = -19511.1742 Press = -1412.7923 +Volume = 11013.2291 +SHAKE stats (type/ave/delta) on step 1290000 + 2 1.09007 5.1326e-07 + 4 0.94506 0 + 5 1.00006 8.5538e-06 + 6 109.47 0.000485333 +---------------- Step 1290000 ----- CPU = 4239.9089 (sec) ---------------- +TotEng = -3286.5769 KinEng = 651.0955 Temp = 300.5905 +PotEng = -3937.6724 E_bond = 0.5045 E_angle = 2.5481 +E_dihed = 1.2859 E_impro = 0.0000 E_vdwl = 744.1147 +E_coul = 14825.3852 E_long = -19511.5109 Press = -115.0227 +Volume = 11103.2531 +SHAKE stats (type/ave/delta) on step 1295000 + 2 1.08984 9.5923e-07 + 4 0.94486 0 + 5 0.999851 4.201e-06 + 6 109.47 0.000424283 +---------------- Step 1295000 ----- CPU = 4256.2453 (sec) ---------------- +TotEng = -3360.6946 KinEng = 607.9673 Temp = 280.6795 +PotEng = -3968.6618 E_bond = 0.0711 E_angle = 2.1179 +E_dihed = 1.3436 E_impro = 0.0000 E_vdwl = 782.3572 +E_coul = 14757.2147 E_long = -19511.7664 Press = 237.2891 +Volume = 10939.0622 +SHAKE stats (type/ave/delta) on step 1300000 + 2 1.09 8.10765e-08 + 4 0.945 0 + 5 1 3.46997e-06 + 6 109.47 0.000328789 +---------------- Step 1300000 ----- CPU = 4274.0669 (sec) ---------------- +TotEng = -3292.9692 KinEng = 652.6199 Temp = 301.2942 +PotEng = -3945.5891 E_bond = 0.0114 E_angle = 4.0290 +E_dihed = 0.3009 E_impro = 0.0000 E_vdwl = 711.2669 +E_coul = 14847.0658 E_long = -19508.2631 Press = -937.9886 +Volume = 11111.8658 +SHAKE stats (type/ave/delta) on step 1305000 + 2 1.08992 1.99337e-07 + 4 0.944929 1.55431e-15 + 5 0.999925 4.63987e-06 + 6 109.47 0.000447061 +---------------- Step 1305000 ----- CPU = 4291.4549 (sec) ---------------- +TotEng = -3329.5120 KinEng = 639.3403 Temp = 295.1634 +PotEng = -3968.8523 E_bond = 0.5207 E_angle = 3.2695 +E_dihed = 0.0771 E_impro = 0.0000 E_vdwl = 773.8483 +E_coul = 14766.5800 E_long = -19513.1478 Press = -62.8292 +Volume = 11190.0635 +SHAKE stats (type/ave/delta) on step 1310000 + 2 1.08996 2.7475e-07 + 4 0.944966 0 + 5 0.999964 4.62268e-06 + 6 109.47 0.0003615 +---------------- Step 1310000 ----- CPU = 4308.5016 (sec) ---------------- +TotEng = -3345.9710 KinEng = 635.8105 Temp = 293.5338 +PotEng = -3981.7815 E_bond = 0.0958 E_angle = 6.7976 +E_dihed = 0.1157 E_impro = 0.0000 E_vdwl = 792.7906 +E_coul = 14731.6454 E_long = -19513.2265 Press = 538.5291 +Volume = 11018.6303 +SHAKE stats (type/ave/delta) on step 1315000 + 2 1.08994 8.09638e-07 + 4 0.944946 0 + 5 0.999944 4.06715e-06 + 6 109.47 0.000408182 +---------------- Step 1315000 ----- CPU = 4324.9888 (sec) ---------------- +TotEng = -3249.2563 KinEng = 667.4977 Temp = 308.1628 +PotEng = -3916.7540 E_bond = 0.2753 E_angle = 5.4248 +E_dihed = 0.1912 E_impro = 0.0000 E_vdwl = 743.4788 +E_coul = 14845.3627 E_long = -19511.4869 Press = 398.7626 +Volume = 10941.3865 +SHAKE stats (type/ave/delta) on step 1320000 + 2 1.09 2.49049e-07 + 4 0.945002 0 + 5 1 4.61368e-06 + 6 109.47 0.000476868 +---------------- Step 1320000 ----- CPU = 4341.4371 (sec) ---------------- +TotEng = -3341.9017 KinEng = 639.8268 Temp = 295.3880 +PotEng = -3981.7285 E_bond = 1.4238 E_angle = 4.5686 +E_dihed = 1.5789 E_impro = 0.0000 E_vdwl = 703.0048 +E_coul = 14820.1874 E_long = -19512.4919 Press = -1583.4236 +Volume = 11164.2960 +SHAKE stats (type/ave/delta) on step 1325000 + 2 1.08996 1.64601e-06 + 4 0.944969 0 + 5 0.999969 1.19193e-05 + 6 109.47 0.000934042 +---------------- Step 1325000 ----- CPU = 4358.3516 (sec) ---------------- +TotEng = -3312.6059 KinEng = 680.6177 Temp = 314.2199 +PotEng = -3993.2236 E_bond = 0.5983 E_angle = 3.6581 +E_dihed = 1.3102 E_impro = 0.0000 E_vdwl = 810.0835 +E_coul = 14702.6151 E_long = -19511.4888 Press = 542.9704 +Volume = 11001.0002 +SHAKE stats (type/ave/delta) on step 1330000 + 2 1.09009 2.15071e-06 + 4 0.945078 0 + 5 1.00008 6.44079e-06 + 6 109.47 0.000484171 +---------------- Step 1330000 ----- CPU = 4375.3198 (sec) ---------------- +TotEng = -3320.0241 KinEng = 678.9788 Temp = 313.4633 +PotEng = -3999.0028 E_bond = 0.4529 E_angle = 1.6625 +E_dihed = 0.0884 E_impro = 0.0000 E_vdwl = 785.8691 +E_coul = 14725.7948 E_long = -19512.8705 Press = 497.8118 +Volume = 10810.0197 +SHAKE stats (type/ave/delta) on step 1335000 + 2 1.09002 5.11293e-07 + 4 0.945017 0 + 5 1.00002 7.00015e-06 + 6 109.47 0.000701367 +---------------- Step 1335000 ----- CPU = 4392.2276 (sec) ---------------- +TotEng = -3346.6344 KinEng = 628.6727 Temp = 290.2385 +PotEng = -3975.3071 E_bond = 0.5108 E_angle = 4.2151 +E_dihed = 1.5910 E_impro = 0.0000 E_vdwl = 765.2717 +E_coul = 14766.7463 E_long = -19513.6421 Press = -187.2133 +Volume = 11058.6043 +SHAKE stats (type/ave/delta) on step 1340000 + 2 1.09013 2.01836e-07 + 4 0.945115 0 + 5 1.00012 4.20579e-06 + 6 109.47 0.000384135 +---------------- Step 1340000 ----- CPU = 4409.8858 (sec) ---------------- +TotEng = -3379.6473 KinEng = 667.1140 Temp = 307.9857 +PotEng = -4046.7613 E_bond = 0.5782 E_angle = 5.1320 +E_dihed = 0.3365 E_impro = 0.0000 E_vdwl = 746.0514 +E_coul = 14713.8993 E_long = -19512.7587 Press = -1040.7709 +Volume = 11032.1502 +SHAKE stats (type/ave/delta) on step 1345000 + 2 1.09007 1.28196e-06 + 4 0.945057 0 + 5 1.00006 1.67316e-05 + 6 109.47 0.00133545 +---------------- Step 1345000 ----- CPU = 4426.4615 (sec) ---------------- +TotEng = -3343.7795 KinEng = 648.6506 Temp = 299.4617 +PotEng = -3992.4301 E_bond = 0.1684 E_angle = 1.6593 +E_dihed = 0.4351 E_impro = 0.0000 E_vdwl = 737.0015 +E_coul = 14778.8537 E_long = -19510.5481 Press = -648.6633 +Volume = 11012.2338 +SHAKE stats (type/ave/delta) on step 1350000 + 2 1.08994 1.49856e-06 + 4 0.944946 0 + 5 0.999943 7.90197e-06 + 6 109.47 0.000648912 +---------------- Step 1350000 ----- CPU = 4443.0909 (sec) ---------------- +TotEng = -3335.5277 KinEng = 656.5740 Temp = 303.1197 +PotEng = -3992.1016 E_bond = 0.4678 E_angle = 3.2575 +E_dihed = 0.6200 E_impro = 0.0000 E_vdwl = 804.2716 +E_coul = 14711.4991 E_long = -19512.2175 Press = 887.8891 +Volume = 10938.6673 +SHAKE stats (type/ave/delta) on step 1355000 + 2 1.08988 1.26019e-07 + 4 0.944895 0 + 5 0.99989 4.2558e-06 + 6 109.47 0.000375147 +---------------- Step 1355000 ----- CPU = 4459.6801 (sec) ---------------- +TotEng = -3274.7270 KinEng = 645.3893 Temp = 297.9560 +PotEng = -3920.1163 E_bond = 0.5614 E_angle = 1.7896 +E_dihed = 1.1020 E_impro = 0.0000 E_vdwl = 762.4661 +E_coul = 14826.1755 E_long = -19512.2109 Press = 475.7372 +Volume = 10999.0791 +SHAKE stats (type/ave/delta) on step 1360000 + 2 1.09002 2.07039e-06 + 4 0.945014 0 + 5 1.00002 5.22601e-06 + 6 109.47 0.000569496 +---------------- Step 1360000 ----- CPU = 4476.4050 (sec) ---------------- +TotEng = -3336.4621 KinEng = 630.7791 Temp = 291.2110 +PotEng = -3967.2412 E_bond = 0.5600 E_angle = 2.6657 +E_dihed = 0.6278 E_impro = 0.0000 E_vdwl = 750.9996 +E_coul = 14790.6575 E_long = -19512.7517 Press = -529.0266 +Volume = 11257.8501 +SHAKE stats (type/ave/delta) on step 1365000 + 2 1.08991 2.37986e-06 + 4 0.944919 0 + 5 0.999916 6.11161e-06 + 6 109.47 0.000629377 +---------------- Step 1365000 ----- CPU = 4493.1857 (sec) ---------------- +TotEng = -3371.2948 KinEng = 640.6440 Temp = 295.7653 +PotEng = -4011.9389 E_bond = 0.2083 E_angle = 2.2509 +E_dihed = 0.6433 E_impro = 0.0000 E_vdwl = 771.5768 +E_coul = 14724.9144 E_long = -19511.5326 Press = -163.9446 +Volume = 11037.3395 +SHAKE stats (type/ave/delta) on step 1370000 + 2 1.09004 2.09123e-07 + 4 0.945033 0 + 5 1.00004 3.72823e-06 + 6 109.47 0.000395174 +---------------- Step 1370000 ----- CPU = 4509.8336 (sec) ---------------- +TotEng = -3371.1083 KinEng = 637.4177 Temp = 294.2758 +PotEng = -4008.5260 E_bond = 0.5209 E_angle = 2.5176 +E_dihed = 1.7553 E_impro = 0.0000 E_vdwl = 787.5859 +E_coul = 14709.7804 E_long = -19510.6861 Press = 473.6130 +Volume = 10909.3442 +SHAKE stats (type/ave/delta) on step 1375000 + 2 1.08993 2.94153e-06 + 4 0.94494 0 + 5 0.999938 1.03332e-05 + 6 109.47 0.00128791 +---------------- Step 1375000 ----- CPU = 4526.4828 (sec) ---------------- +TotEng = -3376.3117 KinEng = 627.3979 Temp = 289.6500 +PotEng = -4003.7095 E_bond = 1.0980 E_angle = 2.8043 +E_dihed = 2.1035 E_impro = 0.0000 E_vdwl = 724.4394 +E_coul = 14777.4704 E_long = -19511.6251 Press = -573.2851 +Volume = 10849.4711 +SHAKE stats (type/ave/delta) on step 1380000 + 2 1.09002 1.07135e-06 + 4 0.945018 0 + 5 1.00002 8.43701e-06 + 6 109.47 0.000660947 +---------------- Step 1380000 ----- CPU = 4542.0079 (sec) ---------------- +TotEng = -3305.0042 KinEng = 664.6208 Temp = 306.8346 +PotEng = -3969.6249 E_bond = 0.2277 E_angle = 3.5079 +E_dihed = 1.9744 E_impro = 0.0000 E_vdwl = 798.6114 +E_coul = 14739.7758 E_long = -19513.7221 Press = 633.0909 +Volume = 11138.7893 +SHAKE stats (type/ave/delta) on step 1385000 + 2 1.09011 1.81331e-08 + 4 0.945095 0 + 5 1.0001 3.51298e-06 + 6 109.47 0.000352294 +---------------- Step 1385000 ----- CPU = 4557.7423 (sec) ---------------- +TotEng = -3336.5212 KinEng = 655.6242 Temp = 302.6812 +PotEng = -3992.1453 E_bond = 0.1235 E_angle = 4.9787 +E_dihed = 0.4289 E_impro = 0.0000 E_vdwl = 722.7586 +E_coul = 14791.9395 E_long = -19512.3745 Press = -976.7929 +Volume = 11060.4769 +SHAKE stats (type/ave/delta) on step 1390000 + 2 1.08994 5.10765e-07 + 4 0.94495 0 + 5 0.999948 4.40646e-06 + 6 109.47 0.00037591 +---------------- Step 1390000 ----- CPU = 4573.3808 (sec) ---------------- +TotEng = -3360.9543 KinEng = 637.1477 Temp = 294.1512 +PotEng = -3998.1020 E_bond = 1.1549 E_angle = 3.1026 +E_dihed = 0.5695 E_impro = 0.0000 E_vdwl = 845.1154 +E_coul = 14663.3461 E_long = -19511.3905 Press = 1001.8318 +Volume = 11140.8267 +SHAKE stats (type/ave/delta) on step 1395000 + 2 1.09004 1.0946e-06 + 4 0.945035 0 + 5 1.00004 5.15001e-06 + 6 109.47 0.000470357 +---------------- Step 1395000 ----- CPU = 4589.3492 (sec) ---------------- +TotEng = -3419.0157 KinEng = 617.7439 Temp = 285.1931 +PotEng = -4036.7597 E_bond = 2.0720 E_angle = 3.3480 +E_dihed = 0.6107 E_impro = 0.0000 E_vdwl = 805.6505 +E_coul = 14658.9929 E_long = -19507.4339 Press = 34.8216 +Volume = 11276.8955 +SHAKE stats (type/ave/delta) on step 1400000 + 2 1.08997 2.28824e-06 + 4 0.944976 0 + 5 0.999974 8.33078e-06 + 6 109.47 0.000972715 +---------------- Step 1400000 ----- CPU = 4605.1196 (sec) ---------------- +TotEng = -3363.0783 KinEng = 640.6159 Temp = 295.7523 +PotEng = -4003.6942 E_bond = 0.1921 E_angle = 6.4768 +E_dihed = 0.4797 E_impro = 0.0000 E_vdwl = 821.9320 +E_coul = 14679.4333 E_long = -19512.2081 Press = 1241.4700 +Volume = 10854.3208 +SHAKE stats (type/ave/delta) on step 1405000 + 2 1.08997 1.04288e-06 + 4 0.94497 0 + 5 0.999969 4.28725e-06 + 6 109.47 0.000412047 +---------------- Step 1405000 ----- CPU = 4621.9867 (sec) ---------------- +TotEng = -3315.5194 KinEng = 684.1495 Temp = 315.8504 +PotEng = -3999.6689 E_bond = 0.3572 E_angle = 4.6211 +E_dihed = 1.3301 E_impro = 0.0000 E_vdwl = 798.0987 +E_coul = 14707.4291 E_long = -19511.5052 Press = 859.0172 +Volume = 10826.2554 +SHAKE stats (type/ave/delta) on step 1410000 + 2 1.09003 2.00879e-06 + 4 0.945026 0 + 5 1.00003 4.59575e-06 + 6 109.47 0.000519838 +---------------- Step 1410000 ----- CPU = 4638.9673 (sec) ---------------- +TotEng = -3404.7531 KinEng = 642.6307 Temp = 296.6825 +PotEng = -4047.3838 E_bond = 0.4631 E_angle = 3.1914 +E_dihed = 0.2133 E_impro = 0.0000 E_vdwl = 794.9710 +E_coul = 14666.2760 E_long = -19512.4986 Press = 100.5795 +Volume = 10968.4983 +SHAKE stats (type/ave/delta) on step 1415000 + 2 1.08999 1.64442e-06 + 4 0.944993 0 + 5 0.999993 5.80841e-06 + 6 109.47 0.00038092 +---------------- Step 1415000 ----- CPU = 4656.1345 (sec) ---------------- +TotEng = -3345.7258 KinEng = 632.4381 Temp = 291.9769 +PotEng = -3978.1639 E_bond = 1.0650 E_angle = 2.9360 +E_dihed = 1.5773 E_impro = 0.0000 E_vdwl = 685.8524 +E_coul = 14841.6432 E_long = -19511.2378 Press = -1706.1382 +Volume = 11079.7242 +SHAKE stats (type/ave/delta) on step 1420000 + 2 1.09001 5.50219e-07 + 4 0.945009 0 + 5 1.00001 4.98462e-06 + 6 109.47 0.000451165 +---------------- Step 1420000 ----- CPU = 4672.5571 (sec) ---------------- +TotEng = -3344.9999 KinEng = 647.7443 Temp = 299.0433 +PotEng = -3992.7442 E_bond = 0.0642 E_angle = 4.6223 +E_dihed = 0.2127 E_impro = 0.0000 E_vdwl = 753.9884 +E_coul = 14758.5738 E_long = -19510.2056 Press = -289.0799 +Volume = 11004.3737 +SHAKE stats (type/ave/delta) on step 1425000 + 2 1.09003 1.80726e-06 + 4 0.945025 0 + 5 1.00003 6.13671e-06 + 6 109.47 0.000527727 +---------------- Step 1425000 ----- CPU = 4689.3576 (sec) ---------------- +TotEng = -3398.5093 KinEng = 620.2411 Temp = 286.3459 +PotEng = -4018.7505 E_bond = 0.0324 E_angle = 2.8965 +E_dihed = 0.3318 E_impro = 0.0000 E_vdwl = 770.5055 +E_coul = 14718.5696 E_long = -19511.0862 Press = -561.3880 +Volume = 11186.0265 +SHAKE stats (type/ave/delta) on step 1430000 + 2 1.09003 8.6165e-07 + 4 0.945029 7.77156e-16 + 5 1.00003 5.7192e-06 + 6 109.47 0.000526035 +---------------- Step 1430000 ----- CPU = 4706.1635 (sec) ---------------- +TotEng = -3356.6903 KinEng = 669.6625 Temp = 309.1622 +PotEng = -4026.3527 E_bond = 0.0916 E_angle = 2.4124 +E_dihed = 0.2874 E_impro = 0.0000 E_vdwl = 732.1952 +E_coul = 14748.5595 E_long = -19509.8988 Press = -595.0717 +Volume = 10785.5005 +SHAKE stats (type/ave/delta) on step 1435000 + 2 1.09 1.42764e-06 + 4 0.944999 0 + 5 0.999999 6.64548e-06 + 6 109.47 0.000503661 +---------------- Step 1435000 ----- CPU = 4722.9931 (sec) ---------------- +TotEng = -3345.4282 KinEng = 670.1845 Temp = 309.4032 +PotEng = -4015.6127 E_bond = 0.0599 E_angle = 3.5726 +E_dihed = 1.4346 E_impro = 0.0000 E_vdwl = 760.5222 +E_coul = 14729.8810 E_long = -19511.0831 Press = -600.7473 +Volume = 11189.1967 +SHAKE stats (type/ave/delta) on step 1440000 + 2 1.09004 3.7609e-06 + 4 0.945031 0 + 5 1.00003 1.47746e-05 + 6 109.47 0.001204 +---------------- Step 1440000 ----- CPU = 4740.1189 (sec) ---------------- +TotEng = -3341.7076 KinEng = 656.7635 Temp = 303.2072 +PotEng = -3998.4711 E_bond = 0.1697 E_angle = 4.2483 +E_dihed = 0.1342 E_impro = 0.0000 E_vdwl = 771.6964 +E_coul = 14735.6977 E_long = -19510.4174 Press = -191.5527 +Volume = 11119.0557 +SHAKE stats (type/ave/delta) on step 1445000 + 2 1.08999 1.07887e-06 + 4 0.944994 0 + 5 0.999994 5.31636e-06 + 6 109.47 0.000479929 +---------------- Step 1445000 ----- CPU = 4757.1296 (sec) ---------------- +TotEng = -3371.1122 KinEng = 665.2115 Temp = 307.1074 +PotEng = -4036.3237 E_bond = 0.3103 E_angle = 4.5777 +E_dihed = 0.9364 E_impro = 0.0000 E_vdwl = 762.2858 +E_coul = 14708.5166 E_long = -19512.9506 Press = -828.3593 +Volume = 11248.2110 +SHAKE stats (type/ave/delta) on step 1450000 + 2 1.09 2.67007e-06 + 4 0.945005 0 + 5 1.00001 6.90451e-06 + 6 109.47 0.000819737 +---------------- Step 1450000 ----- CPU = 4774.3728 (sec) ---------------- +TotEng = -3308.0790 KinEng = 665.5100 Temp = 307.2452 +PotEng = -3973.5891 E_bond = 0.3670 E_angle = 4.5005 +E_dihed = 0.3938 E_impro = 0.0000 E_vdwl = 764.8526 +E_coul = 14766.5780 E_long = -19510.2810 Press = 533.9428 +Volume = 10839.2006 +SHAKE stats (type/ave/delta) on step 1455000 + 2 1.09003 5.61628e-07 + 4 0.945028 0 + 5 1.00003 5.76872e-06 + 6 109.47 0.000836016 +---------------- Step 1455000 ----- CPU = 4791.7531 (sec) ---------------- +TotEng = -3297.2017 KinEng = 653.9874 Temp = 301.9255 +PotEng = -3951.1890 E_bond = 0.6270 E_angle = 3.4857 +E_dihed = 0.3373 E_impro = 0.0000 E_vdwl = 792.5570 +E_coul = 14763.6925 E_long = -19511.8885 Press = 951.0951 +Volume = 10953.7259 +SHAKE stats (type/ave/delta) on step 1460000 + 2 1.08993 2.94603e-07 + 4 0.944936 0 + 5 0.999933 6.06437e-06 + 6 109.47 0.000530265 +---------------- Step 1460000 ----- CPU = 4808.6547 (sec) ---------------- +TotEng = -3331.7842 KinEng = 661.7823 Temp = 305.5242 +PotEng = -3993.5664 E_bond = 0.6018 E_angle = 5.2940 +E_dihed = 0.8517 E_impro = 0.0000 E_vdwl = 735.2476 +E_coul = 14774.7236 E_long = -19510.2851 Press = -562.3979 +Volume = 10970.4133 +SHAKE stats (type/ave/delta) on step 1465000 + 2 1.09004 3.18131e-06 + 4 0.945036 0 + 5 1.00004 1.80921e-05 + 6 109.47 0.00120323 +---------------- Step 1465000 ----- CPU = 4825.9469 (sec) ---------------- +TotEng = -3298.3576 KinEng = 668.0210 Temp = 308.4044 +PotEng = -3966.3786 E_bond = 0.4990 E_angle = 2.6659 +E_dihed = 0.0362 E_impro = 0.0000 E_vdwl = 707.4518 +E_coul = 14835.8719 E_long = -19512.9033 Press = -435.1963 +Volume = 10795.1483 +SHAKE stats (type/ave/delta) on step 1470000 + 2 1.09004 2.53524e-07 + 4 0.945034 0 + 5 1.00004 4.38356e-06 + 6 109.47 0.00035154 +---------------- Step 1470000 ----- CPU = 4843.0570 (sec) ---------------- +TotEng = -3364.9706 KinEng = 678.2042 Temp = 313.1057 +PotEng = -4043.1749 E_bond = 0.1380 E_angle = 3.3396 +E_dihed = 3.6290 E_impro = 0.0000 E_vdwl = 785.3865 +E_coul = 14676.1706 E_long = -19511.8387 Press = 23.5872 +Volume = 10886.5849 +SHAKE stats (type/ave/delta) on step 1475000 + 2 1.08999 1.77067e-06 + 4 0.944989 0 + 5 0.99999 8.82264e-06 + 6 109.47 0.000814072 +---------------- Step 1475000 ----- CPU = 4859.9592 (sec) ---------------- +TotEng = -3330.0737 KinEng = 661.5195 Temp = 305.4029 +PotEng = -3991.5932 E_bond = 1.3434 E_angle = 4.5130 +E_dihed = 1.0185 E_impro = 0.0000 E_vdwl = 776.5688 +E_coul = 14735.4676 E_long = -19510.5045 Press = 354.3796 +Volume = 11018.4910 +SHAKE stats (type/ave/delta) on step 1480000 + 2 1.09002 2.23011e-06 + 4 0.945016 0 + 5 1.00002 1.10681e-05 + 6 109.47 0.00106556 +---------------- Step 1480000 ----- CPU = 4876.5918 (sec) ---------------- +TotEng = -3387.1743 KinEng = 644.1622 Temp = 297.3896 +PotEng = -4031.3365 E_bond = 0.5999 E_angle = 4.7436 +E_dihed = 0.1400 E_impro = 0.0000 E_vdwl = 766.0203 +E_coul = 14706.2320 E_long = -19509.0722 Press = -100.0568 +Volume = 10844.5646 +SHAKE stats (type/ave/delta) on step 1485000 + 2 1.09004 3.32366e-06 + 4 0.945036 0 + 5 1.00004 8.15329e-06 + 6 109.47 0.000672061 +---------------- Step 1485000 ----- CPU = 4894.1521 (sec) ---------------- +TotEng = -3347.3696 KinEng = 652.9891 Temp = 301.4647 +PotEng = -4000.3587 E_bond = 0.5612 E_angle = 3.6763 +E_dihed = 0.7914 E_impro = 0.0000 E_vdwl = 800.8070 +E_coul = 14705.1478 E_long = -19511.3424 Press = 711.9240 +Volume = 10890.2181 +SHAKE stats (type/ave/delta) on step 1490000 + 2 1.09008 1.10374e-06 + 4 0.945069 0 + 5 1.00007 8.40975e-06 + 6 109.47 0.000710973 +---------------- Step 1490000 ----- CPU = 4911.1434 (sec) ---------------- +TotEng = -3330.0096 KinEng = 673.4195 Temp = 310.8967 +PotEng = -4003.4291 E_bond = 0.7807 E_angle = 5.7890 +E_dihed = 1.2407 E_impro = 0.0000 E_vdwl = 717.7929 +E_coul = 14782.8979 E_long = -19511.9303 Press = -1124.5857 +Volume = 11019.9101 +SHAKE stats (type/ave/delta) on step 1495000 + 2 1.09 1.27613e-06 + 4 0.945004 0 + 5 1 8.03862e-06 + 6 109.47 0.000478975 +---------------- Step 1495000 ----- CPU = 4928.7740 (sec) ---------------- +TotEng = -3340.4628 KinEng = 689.0498 Temp = 318.1127 +PotEng = -4029.5126 E_bond = 1.4426 E_angle = 1.7661 +E_dihed = 0.4919 E_impro = 0.0000 E_vdwl = 807.7765 +E_coul = 14669.8743 E_long = -19510.8641 Press = 705.7548 +Volume = 10785.2964 +SHAKE stats (type/ave/delta) on step 1500000 + 2 1.09 2.6619e-07 + 4 0.945004 0 + 5 1 6.70489e-06 + 6 109.47 0.000606729 +---------------- Step 1500000 ----- CPU = 4945.1358 (sec) ---------------- +TotEng = -3357.5716 KinEng = 658.0766 Temp = 303.8134 +PotEng = -4015.6482 E_bond = 0.0480 E_angle = 4.5279 +E_dihed = 1.3284 E_impro = 0.0000 E_vdwl = 705.8331 +E_coul = 14784.2653 E_long = -19511.6509 Press = -1481.5557 +Volume = 11123.9014 +SHAKE stats (type/ave/delta) on step 1505000 + 2 1.08993 4.56309e-07 + 4 0.944938 0 + 5 0.999935 3.86808e-06 + 6 109.47 0.000390133 +---------------- Step 1505000 ----- CPU = 4960.7627 (sec) ---------------- +TotEng = -3326.6485 KinEng = 624.5387 Temp = 288.3300 +PotEng = -3951.1873 E_bond = 0.1192 E_angle = 5.8887 +E_dihed = 1.4379 E_impro = 0.0000 E_vdwl = 762.2533 +E_coul = 14791.0006 E_long = -19511.8869 Press = 138.7611 +Volume = 10956.6247 +SHAKE stats (type/ave/delta) on step 1510000 + 2 1.09003 3.89446e-07 + 4 0.945024 0 + 5 1.00003 5.38752e-06 + 6 109.47 0.000575378 +---------------- Step 1510000 ----- CPU = 4976.3769 (sec) ---------------- +TotEng = -3356.5624 KinEng = 649.6104 Temp = 299.9048 +PotEng = -4006.1728 E_bond = 0.4267 E_angle = 3.2960 +E_dihed = 0.1167 E_impro = 0.0000 E_vdwl = 784.7261 +E_coul = 14717.7689 E_long = -19512.5072 Press = 383.1598 +Volume = 10920.8748 +SHAKE stats (type/ave/delta) on step 1515000 + 2 1.08986 5.79269e-07 + 4 0.944878 0 + 5 0.999872 4.34952e-06 + 6 109.47 0.000371935 +---------------- Step 1515000 ----- CPU = 4992.1844 (sec) ---------------- +TotEng = -3311.4013 KinEng = 672.9869 Temp = 310.6970 +PotEng = -3984.3882 E_bond = 0.8598 E_angle = 5.3212 +E_dihed = 1.3753 E_impro = 0.0000 E_vdwl = 771.2639 +E_coul = 14750.1950 E_long = -19513.4033 Press = 354.2624 +Volume = 10826.0797 +SHAKE stats (type/ave/delta) on step 1520000 + 2 1.08996 6.15353e-07 + 4 0.944965 0 + 5 0.999964 5.63646e-06 + 6 109.47 0.000490335 +---------------- Step 1520000 ----- CPU = 5007.7850 (sec) ---------------- +TotEng = -3362.1391 KinEng = 659.1127 Temp = 304.2917 +PotEng = -4021.2518 E_bond = 0.1670 E_angle = 4.4238 +E_dihed = 1.4245 E_impro = 0.0000 E_vdwl = 812.7367 +E_coul = 14670.8368 E_long = -19510.8406 Press = 1038.5509 +Volume = 10805.5770 +SHAKE stats (type/ave/delta) on step 1525000 + 2 1.08999 1.77472e-06 + 4 0.944992 0 + 5 0.999991 5.68833e-06 + 6 109.47 0.000519422 +---------------- Step 1525000 ----- CPU = 5023.4137 (sec) ---------------- +TotEng = -3352.3694 KinEng = 649.5328 Temp = 299.8690 +PotEng = -4001.9022 E_bond = 0.3882 E_angle = 7.2478 +E_dihed = 0.9159 E_impro = 0.0000 E_vdwl = 747.2542 +E_coul = 14752.7180 E_long = -19510.4263 Press = -258.7759 +Volume = 10896.2845 +SHAKE stats (type/ave/delta) on step 1530000 + 2 1.08999 2.44445e-06 + 4 0.944992 0 + 5 0.999993 4.08206e-06 + 6 109.47 0.000514576 +---------------- Step 1530000 ----- CPU = 5040.4489 (sec) ---------------- +TotEng = -3359.0809 KinEng = 631.7198 Temp = 291.6453 +PotEng = -3990.8007 E_bond = 0.3683 E_angle = 4.5633 +E_dihed = 1.1730 E_impro = 0.0000 E_vdwl = 744.4486 +E_coul = 14769.6772 E_long = -19511.0311 Press = -499.9561 +Volume = 11140.8415 +SHAKE stats (type/ave/delta) on step 1535000 + 2 1.08999 4.12738e-07 + 4 0.944994 0 + 5 0.999995 3.84578e-06 + 6 109.47 0.00036088 +---------------- Step 1535000 ----- CPU = 5057.6720 (sec) ---------------- +TotEng = -3347.3954 KinEng = 636.7839 Temp = 293.9832 +PotEng = -3984.1793 E_bond = 2.2573 E_angle = 2.3546 +E_dihed = 2.2874 E_impro = 0.0000 E_vdwl = 789.3181 +E_coul = 14731.6054 E_long = -19512.0021 Press = 215.8477 +Volume = 10959.7521 +SHAKE stats (type/ave/delta) on step 1540000 + 2 1.09005 2.12023e-06 + 4 0.945044 0 + 5 1.00005 8.88747e-06 + 6 109.47 0.000822795 +---------------- Step 1540000 ----- CPU = 5074.5684 (sec) ---------------- +TotEng = -3321.0530 KinEng = 668.9883 Temp = 308.8510 +PotEng = -3990.0412 E_bond = 0.5671 E_angle = 2.9386 +E_dihed = 0.1711 E_impro = 0.0000 E_vdwl = 776.9020 +E_coul = 14740.9206 E_long = -19511.5406 Press = 159.0924 +Volume = 11096.1847 +SHAKE stats (type/ave/delta) on step 1545000 + 2 1.08988 1.89029e-06 + 4 0.944895 0 + 5 0.99989 6.67236e-06 + 6 109.47 0.000724623 +---------------- Step 1545000 ----- CPU = 5091.0342 (sec) ---------------- +TotEng = -3349.7184 KinEng = 653.9314 Temp = 301.8997 +PotEng = -4003.6498 E_bond = 0.0282 E_angle = 2.3169 +E_dihed = 0.1166 E_impro = 0.0000 E_vdwl = 815.2879 +E_coul = 14690.3978 E_long = -19511.7973 Press = 920.7949 +Volume = 10992.8621 +SHAKE stats (type/ave/delta) on step 1550000 + 2 1.08996 2.27753e-06 + 4 0.944972 7.77156e-16 + 5 0.999966 9.54065e-06 + 6 109.47 0.000783414 +---------------- Step 1550000 ----- CPU = 5107.9717 (sec) ---------------- +TotEng = -3329.6839 KinEng = 655.3843 Temp = 302.5704 +PotEng = -3985.0682 E_bond = 0.2091 E_angle = 2.8091 +E_dihed = 0.0740 E_impro = 0.0000 E_vdwl = 762.6817 +E_coul = 14759.9800 E_long = -19510.8221 Press = -200.4377 +Volume = 11100.1570 +SHAKE stats (type/ave/delta) on step 1555000 + 2 1.0901 6.56419e-07 + 4 0.945082 0 + 5 1.00009 5.8052e-06 + 6 109.47 0.000489048 +---------------- Step 1555000 ----- CPU = 5125.3255 (sec) ---------------- +TotEng = -3314.6086 KinEng = 645.2326 Temp = 297.8837 +PotEng = -3959.8412 E_bond = 0.0367 E_angle = 2.5868 +E_dihed = 0.7841 E_impro = 0.0000 E_vdwl = 812.2033 +E_coul = 14732.6057 E_long = -19508.0578 Press = 548.9424 +Volume = 11241.3404 +SHAKE stats (type/ave/delta) on step 1560000 + 2 1.0901 3.96821e-06 + 4 0.945086 0 + 5 1.00009 1.03107e-05 + 6 109.47 0.000651399 +---------------- Step 1560000 ----- CPU = 5142.4561 (sec) ---------------- +TotEng = -3367.9175 KinEng = 636.2696 Temp = 293.7458 +PotEng = -4004.1870 E_bond = 0.1138 E_angle = 4.4702 +E_dihed = 1.2103 E_impro = 0.0000 E_vdwl = 714.4289 +E_coul = 14787.2105 E_long = -19511.6206 Press = -1240.1552 +Volume = 11001.1893 +SHAKE stats (type/ave/delta) on step 1565000 + 2 1.09006 7.0968e-07 + 4 0.945055 0 + 5 1.00006 6.13396e-06 + 6 109.47 0.000498819 +---------------- Step 1565000 ----- CPU = 5159.6268 (sec) ---------------- +TotEng = -3394.4147 KinEng = 648.1403 Temp = 299.2261 +PotEng = -4042.5550 E_bond = 0.3180 E_angle = 2.4041 +E_dihed = 1.0388 E_impro = 0.0000 E_vdwl = 811.7877 +E_coul = 14651.4709 E_long = -19509.5745 Press = 835.1614 +Volume = 10763.1207 +SHAKE stats (type/ave/delta) on step 1570000 + 2 1.08984 1.11103e-06 + 4 0.944863 0 + 5 0.999856 7.34246e-06 + 6 109.47 0.000685819 +---------------- Step 1570000 ----- CPU = 5176.5891 (sec) ---------------- +TotEng = -3274.2840 KinEng = 701.9707 Temp = 324.0779 +PotEng = -3976.2547 E_bond = 0.3692 E_angle = 6.2032 +E_dihed = 0.7305 E_impro = 0.0000 E_vdwl = 763.4079 +E_coul = 14764.7971 E_long = -19511.7627 Press = 235.8734 +Volume = 10924.3217 +SHAKE stats (type/ave/delta) on step 1575000 + 2 1.08994 6.37307e-06 + 4 0.94495 0 + 5 0.999948 1.52975e-05 + 6 109.47 0.00142953 +---------------- Step 1575000 ----- CPU = 5193.4628 (sec) ---------------- +TotEng = -3359.6749 KinEng = 633.2036 Temp = 292.3303 +PotEng = -3992.8785 E_bond = 0.2324 E_angle = 3.5638 +E_dihed = 0.0389 E_impro = 0.0000 E_vdwl = 728.4018 +E_coul = 14786.1559 E_long = -19511.2713 Press = -1080.7124 +Volume = 11154.6396 +SHAKE stats (type/ave/delta) on step 1580000 + 2 1.08998 3.49438e-07 + 4 0.944982 0 + 5 0.999982 4.75616e-06 + 6 109.47 0.00041482 +---------------- Step 1580000 ----- CPU = 5210.3783 (sec) ---------------- +TotEng = -3311.2834 KinEng = 678.8945 Temp = 313.4244 +PotEng = -3990.1779 E_bond = 1.0571 E_angle = 3.8654 +E_dihed = 0.2461 E_impro = 0.0000 E_vdwl = 799.6578 +E_coul = 14714.6395 E_long = -19509.6438 Press = 673.8405 +Volume = 11073.8422 +SHAKE stats (type/ave/delta) on step 1585000 + 2 1.09006 1.81753e-06 + 4 0.945049 0 + 5 1.00005 1.1571e-05 + 6 109.47 0.000897374 +---------------- Step 1585000 ----- CPU = 5227.0300 (sec) ---------------- +TotEng = -3288.1563 KinEng = 673.2831 Temp = 310.8337 +PotEng = -3961.4394 E_bond = 0.4066 E_angle = 5.4528 +E_dihed = 0.4085 E_impro = 0.0000 E_vdwl = 720.8861 +E_coul = 14820.3724 E_long = -19508.9658 Press = -927.4179 +Volume = 11071.9948 +SHAKE stats (type/ave/delta) on step 1590000 + 2 1.09006 6.25667e-08 + 4 0.945053 0 + 5 1.00006 3.71206e-06 + 6 109.47 0.000338569 +---------------- Step 1590000 ----- CPU = 5243.6417 (sec) ---------------- +TotEng = -3268.5159 KinEng = 669.1437 Temp = 308.9227 +PotEng = -3937.6596 E_bond = 2.2356 E_angle = 3.2959 +E_dihed = 1.6050 E_impro = 0.0000 E_vdwl = 728.6985 +E_coul = 14837.4876 E_long = -19510.9822 Press = -483.8740 +Volume = 10988.3789 +SHAKE stats (type/ave/delta) on step 1595000 + 2 1.09005 2.90893e-06 + 4 0.945045 0 + 5 1.00005 1.08055e-05 + 6 109.47 0.000970603 +---------------- Step 1595000 ----- CPU = 5260.7989 (sec) ---------------- +TotEng = -3415.5456 KinEng = 630.2480 Temp = 290.9658 +PotEng = -4045.7935 E_bond = 0.1341 E_angle = 2.8348 +E_dihed = 0.3901 E_impro = 0.0000 E_vdwl = 718.6158 +E_coul = 14746.6582 E_long = -19514.4264 Press = -1474.4312 +Volume = 11005.0703 +SHAKE stats (type/ave/delta) on step 1600000 + 2 1.08986 1.3146e-06 + 4 0.944879 0 + 5 0.999874 1.04078e-05 + 6 109.47 0.000854068 +---------------- Step 1600000 ----- CPU = 5277.5590 (sec) ---------------- +TotEng = -3318.0703 KinEng = 642.1582 Temp = 296.4644 +PotEng = -3960.2286 E_bond = 1.0943 E_angle = 3.9434 +E_dihed = 0.2616 E_impro = 0.0000 E_vdwl = 789.7179 +E_coul = 14754.9881 E_long = -19510.2338 Press = 108.0960 +Volume = 11277.8324 +SHAKE stats (type/ave/delta) on step 1605000 + 2 1.08995 7.13141e-07 + 4 0.944961 0 + 5 0.999958 4.44848e-06 + 6 109.47 0.000416084 +---------------- Step 1605000 ----- CPU = 5294.3241 (sec) ---------------- +TotEng = -3354.4063 KinEng = 645.9999 Temp = 298.2380 +PotEng = -4000.4062 E_bond = 0.0353 E_angle = 4.9333 +E_dihed = 1.1554 E_impro = 0.0000 E_vdwl = 805.6135 +E_coul = 14699.3875 E_long = -19511.5311 Press = 677.9926 +Volume = 10990.9982 +SHAKE stats (type/ave/delta) on step 1610000 + 2 1.09002 3.15144e-06 + 4 0.945022 0 + 5 1.00002 1.40003e-05 + 6 109.47 0.00128645 +---------------- Step 1610000 ----- CPU = 5310.7560 (sec) ---------------- +TotEng = -3366.1967 KinEng = 626.7723 Temp = 289.3611 +PotEng = -3992.9690 E_bond = 0.0239 E_angle = 4.1724 +E_dihed = 0.7622 E_impro = 0.0000 E_vdwl = 786.1754 +E_coul = 14725.9486 E_long = -19510.0515 Press = 329.3927 +Volume = 10919.0335 +SHAKE stats (type/ave/delta) on step 1615000 + 2 1.08994 3.28874e-06 + 4 0.94495 0 + 5 0.999947 9.23108e-06 + 6 109.47 0.00077618 +---------------- Step 1615000 ----- CPU = 5327.5998 (sec) ---------------- +TotEng = -3366.5581 KinEng = 649.5779 Temp = 299.8898 +PotEng = -4016.1360 E_bond = 1.4314 E_angle = 3.0221 +E_dihed = 0.5648 E_impro = 0.0000 E_vdwl = 795.0188 +E_coul = 14694.9165 E_long = -19511.0895 Press = 158.7157 +Volume = 10969.5819 +SHAKE stats (type/ave/delta) on step 1620000 + 2 1.09005 8.77982e-07 + 4 0.94504 0 + 5 1.00004 4.23366e-06 + 6 109.47 0.000414789 +---------------- Step 1620000 ----- CPU = 5344.7565 (sec) ---------------- +TotEng = -3372.7346 KinEng = 660.2807 Temp = 304.8310 +PotEng = -4033.0153 E_bond = 0.3098 E_angle = 5.9725 +E_dihed = 0.6560 E_impro = 0.0000 E_vdwl = 737.5920 +E_coul = 14736.4706 E_long = -19514.0162 Press = -808.4806 +Volume = 10887.7456 +SHAKE stats (type/ave/delta) on step 1625000 + 2 1.08992 2.91545e-07 + 4 0.944932 0 + 5 0.999929 5.18996e-06 + 6 109.47 0.000404676 +---------------- Step 1625000 ----- CPU = 5362.3167 (sec) ---------------- +TotEng = -3421.4745 KinEng = 619.2858 Temp = 285.9049 +PotEng = -4040.7602 E_bond = 0.7124 E_angle = 6.5862 +E_dihed = 1.3782 E_impro = 0.0000 E_vdwl = 764.9103 +E_coul = 14697.7343 E_long = -19512.0816 Press = 301.4357 +Volume = 10600.0727 +SHAKE stats (type/ave/delta) on step 1630000 + 2 1.09003 3.36745e-06 + 4 0.945029 0 + 5 1.00003 1.4341e-05 + 6 109.47 0.000816005 +---------------- Step 1630000 ----- CPU = 5377.8428 (sec) ---------------- +TotEng = -3332.7050 KinEng = 669.6876 Temp = 309.1738 +PotEng = -4002.3927 E_bond = 1.6760 E_angle = 6.5830 +E_dihed = 0.7907 E_impro = 0.0000 E_vdwl = 809.4883 +E_coul = 14691.5002 E_long = -19512.4309 Press = 718.1223 +Volume = 10987.8774 +SHAKE stats (type/ave/delta) on step 1635000 + 2 1.08981 1.79623e-06 + 4 0.944839 0 + 5 0.999829 8.52723e-06 + 6 109.47 0.000823389 +---------------- Step 1635000 ----- CPU = 5393.2130 (sec) ---------------- +TotEng = -3391.0752 KinEng = 641.2008 Temp = 296.0224 +PotEng = -4032.2761 E_bond = 0.3314 E_angle = 5.2583 +E_dihed = 0.2201 E_impro = 0.0000 E_vdwl = 816.0251 +E_coul = 14655.8345 E_long = -19509.9454 Press = 799.4655 +Volume = 10905.3135 +SHAKE stats (type/ave/delta) on step 1640000 + 2 1.09001 9.03675e-07 + 4 0.945006 0 + 5 1.00001 4.87189e-06 + 6 109.47 0.000532824 +---------------- Step 1640000 ----- CPU = 5408.3835 (sec) ---------------- +TotEng = -3352.0332 KinEng = 638.8396 Temp = 294.9323 +PotEng = -3990.8728 E_bond = 1.0321 E_angle = 3.9937 +E_dihed = 0.7137 E_impro = 0.0000 E_vdwl = 799.3665 +E_coul = 14717.3254 E_long = -19513.3042 Press = 543.2657 +Volume = 11013.9249 +SHAKE stats (type/ave/delta) on step 1645000 + 2 1.09 1.52627e-06 + 4 0.945001 0 + 5 1 4.9211e-06 + 6 109.47 0.000492965 +---------------- Step 1645000 ----- CPU = 5423.3963 (sec) ---------------- +TotEng = -3341.7694 KinEng = 670.0589 Temp = 309.3452 +PotEng = -4011.8283 E_bond = 0.4004 E_angle = 4.0821 +E_dihed = 1.3736 E_impro = 0.0000 E_vdwl = 794.3560 +E_coul = 14702.6196 E_long = -19514.6601 Press = 372.0511 +Volume = 10976.2991 +SHAKE stats (type/ave/delta) on step 1650000 + 2 1.09002 1.43881e-06 + 4 0.945017 0 + 5 1.00002 7.48946e-06 + 6 109.47 0.000684706 +---------------- Step 1650000 ----- CPU = 5438.4414 (sec) ---------------- +TotEng = -3292.1356 KinEng = 674.4865 Temp = 311.3893 +PotEng = -3966.6221 E_bond = 1.1335 E_angle = 3.8953 +E_dihed = 0.9270 E_impro = 0.0000 E_vdwl = 750.1577 +E_coul = 14787.6687 E_long = -19510.4044 Press = -315.3220 +Volume = 11018.5450 +SHAKE stats (type/ave/delta) on step 1655000 + 2 1.08998 7.49069e-07 + 4 0.944982 0 + 5 0.999982 4.52476e-06 + 6 109.47 0.000373337 +---------------- Step 1655000 ----- CPU = 5454.8824 (sec) ---------------- +TotEng = -3318.0214 KinEng = 663.7802 Temp = 306.4466 +PotEng = -3981.8016 E_bond = 0.2145 E_angle = 6.3681 +E_dihed = 0.4890 E_impro = 0.0000 E_vdwl = 807.8784 +E_coul = 14715.3390 E_long = -19512.0907 Press = 872.1735 +Volume = 10850.1581 +SHAKE stats (type/ave/delta) on step 1660000 + 2 1.08997 2.52895e-06 + 4 0.944972 0 + 5 0.999971 1.27576e-05 + 6 109.47 0.00087048 +---------------- Step 1660000 ----- CPU = 5471.7498 (sec) ---------------- +TotEng = -3296.6427 KinEng = 659.2938 Temp = 304.3753 +PotEng = -3955.9365 E_bond = 0.2621 E_angle = 4.7056 +E_dihed = 0.6596 E_impro = 0.0000 E_vdwl = 700.2381 +E_coul = 14851.3863 E_long = -19513.1882 Press = -1184.8399 +Volume = 11124.8522 +SHAKE stats (type/ave/delta) on step 1665000 + 2 1.09001 3.26895e-06 + 4 0.945003 0 + 5 1 5.64206e-06 + 6 109.47 0.000634067 +---------------- Step 1665000 ----- CPU = 5488.7397 (sec) ---------------- +TotEng = -3331.4338 KinEng = 668.1690 Temp = 308.4727 +PotEng = -3999.6027 E_bond = 1.1099 E_angle = 5.1357 +E_dihed = 1.0282 E_impro = 0.0000 E_vdwl = 810.1013 +E_coul = 14695.7993 E_long = -19512.7772 Press = 668.4926 +Volume = 10966.2894 +SHAKE stats (type/ave/delta) on step 1670000 + 2 1.08996 1.5487e-06 + 4 0.944964 0 + 5 0.999962 5.97774e-06 + 6 109.47 0.000461667 +---------------- Step 1670000 ----- CPU = 5505.5216 (sec) ---------------- +TotEng = -3322.7261 KinEng = 647.4846 Temp = 298.9234 +PotEng = -3970.2108 E_bond = 0.0501 E_angle = 3.9012 +E_dihed = 1.2632 E_impro = 0.0000 E_vdwl = 744.7793 +E_coul = 14790.9451 E_long = -19511.1498 Press = -614.1045 +Volume = 11095.8640 +SHAKE stats (type/ave/delta) on step 1675000 + 2 1.08999 7.26985e-07 + 4 0.944993 0 + 5 0.999993 4.23e-06 + 6 109.47 0.000369392 +---------------- Step 1675000 ----- CPU = 5522.5547 (sec) ---------------- +TotEng = -3377.2793 KinEng = 656.4698 Temp = 303.0716 +PotEng = -4033.7492 E_bond = 1.3112 E_angle = 4.1470 +E_dihed = 1.1318 E_impro = 0.0000 E_vdwl = 759.3931 +E_coul = 14710.1295 E_long = -19509.8619 Press = -295.0212 +Volume = 10756.2157 +SHAKE stats (type/ave/delta) on step 1680000 + 2 1.08996 1.51042e-06 + 4 0.944968 0 + 5 0.999966 5.41613e-06 + 6 109.47 0.000564416 +---------------- Step 1680000 ----- CPU = 5539.3350 (sec) ---------------- +TotEng = -3328.2173 KinEng = 671.4419 Temp = 309.9837 +PotEng = -3999.6592 E_bond = 0.1848 E_angle = 3.9643 +E_dihed = 0.6865 E_impro = 0.0000 E_vdwl = 776.4096 +E_coul = 14729.2793 E_long = -19510.1838 Press = 129.3956 +Volume = 11065.8052 +SHAKE stats (type/ave/delta) on step 1685000 + 2 1.08991 2.07159e-06 + 4 0.944924 0 + 5 0.99992 5.45498e-06 + 6 109.47 0.000627154 +---------------- Step 1685000 ----- CPU = 5556.1582 (sec) ---------------- +TotEng = -3352.5382 KinEng = 644.0858 Temp = 297.3543 +PotEng = -3996.6240 E_bond = 1.3998 E_angle = 3.8947 +E_dihed = 0.8410 E_impro = 0.0000 E_vdwl = 773.3862 +E_coul = 14735.0214 E_long = -19511.1671 Press = -299.0852 +Volume = 11073.2521 +SHAKE stats (type/ave/delta) on step 1690000 + 2 1.09009 1.59032e-06 + 4 0.945081 0 + 5 1.00009 1.13748e-05 + 6 109.47 0.000979151 +---------------- Step 1690000 ----- CPU = 5572.5998 (sec) ---------------- +TotEng = -3332.6600 KinEng = 668.2825 Temp = 308.5251 +PotEng = -4000.9425 E_bond = 0.0630 E_angle = 5.8055 +E_dihed = 0.4116 E_impro = 0.0000 E_vdwl = 739.3078 +E_coul = 14763.8278 E_long = -19510.3583 Press = -671.7009 +Volume = 10996.0940 +SHAKE stats (type/ave/delta) on step 1695000 + 2 1.09008 5.2161e-07 + 4 0.945073 0 + 5 1.00008 7.46266e-06 + 6 109.47 0.000519396 +---------------- Step 1695000 ----- CPU = 5589.7674 (sec) ---------------- +TotEng = -3354.8809 KinEng = 632.1948 Temp = 291.8646 +PotEng = -3987.0758 E_bond = 1.2056 E_angle = 5.2277 +E_dihed = 0.9380 E_impro = 0.0000 E_vdwl = 727.2634 +E_coul = 14791.3613 E_long = -19513.0718 Press = -719.4575 +Volume = 10792.8994 +SHAKE stats (type/ave/delta) on step 1700000 + 2 1.09005 1.23171e-06 + 4 0.945039 0 + 5 1.00004 4.15801e-06 + 6 109.47 0.000405567 +---------------- Step 1700000 ----- CPU = 5606.4839 (sec) ---------------- +TotEng = -3334.2237 KinEng = 647.6063 Temp = 298.9796 +PotEng = -3981.8301 E_bond = 0.9008 E_angle = 6.2423 +E_dihed = 0.5710 E_impro = 0.0000 E_vdwl = 780.8285 +E_coul = 14740.0812 E_long = -19510.4539 Press = 377.1120 +Volume = 10984.4252 +SHAKE stats (type/ave/delta) on step 1705000 + 2 1.09009 1.91783e-06 + 4 0.94508 0 + 5 1.00009 4.75885e-06 + 6 109.47 0.000427262 +---------------- Step 1705000 ----- CPU = 5623.2182 (sec) ---------------- +TotEng = -3332.6864 KinEng = 631.3246 Temp = 291.4628 +PotEng = -3964.0110 E_bond = 0.3776 E_angle = 3.3181 +E_dihed = 1.1761 E_impro = 0.0000 E_vdwl = 741.3019 +E_coul = 14800.1523 E_long = -19510.3371 Press = -294.2137 +Volume = 10966.7739 +SHAKE stats (type/ave/delta) on step 1710000 + 2 1.09 3.73478e-06 + 4 0.944996 0 + 5 0.999997 9.53855e-06 + 6 109.47 0.000756086 +---------------- Step 1710000 ----- CPU = 5639.9790 (sec) ---------------- +TotEng = -3317.2747 KinEng = 664.5980 Temp = 306.8241 +PotEng = -3981.8727 E_bond = 0.1316 E_angle = 4.7901 +E_dihed = 0.7802 E_impro = 0.0000 E_vdwl = 762.2711 +E_coul = 14761.7747 E_long = -19511.6204 Press = 325.7106 +Volume = 10827.0998 +SHAKE stats (type/ave/delta) on step 1715000 + 2 1.08998 2.2701e-06 + 4 0.944984 0 + 5 0.999985 1.04154e-05 + 6 109.47 0.00102543 +---------------- Step 1715000 ----- CPU = 5656.4254 (sec) ---------------- +TotEng = -3280.5862 KinEng = 672.3153 Temp = 310.3870 +PotEng = -3952.9015 E_bond = 0.3842 E_angle = 6.9063 +E_dihed = 0.3639 E_impro = 0.0000 E_vdwl = 762.0356 +E_coul = 14788.8428 E_long = -19511.4343 Press = 654.8402 +Volume = 10893.5795 +SHAKE stats (type/ave/delta) on step 1720000 + 2 1.08986 1.2506e-06 + 4 0.944878 0 + 5 0.999872 4.23106e-06 + 6 109.47 0.000395388 +---------------- Step 1720000 ----- CPU = 5673.1495 (sec) ---------------- +TotEng = -3317.0696 KinEng = 665.7248 Temp = 307.3443 +PotEng = -3982.7944 E_bond = 0.1294 E_angle = 5.8089 +E_dihed = 0.1016 E_impro = 0.0000 E_vdwl = 777.2145 +E_coul = 14746.2605 E_long = -19512.3093 Press = 556.3452 +Volume = 10825.6129 +SHAKE stats (type/ave/delta) on step 1725000 + 2 1.08997 9.8251e-07 + 4 0.944977 0 + 5 0.999977 5.46769e-06 + 6 109.47 0.000585078 +---------------- Step 1725000 ----- CPU = 5689.6357 (sec) ---------------- +TotEng = -3322.3481 KinEng = 661.3910 Temp = 305.3435 +PotEng = -3983.7391 E_bond = 1.0308 E_angle = 3.9123 +E_dihed = 0.2203 E_impro = 0.0000 E_vdwl = 747.3260 +E_coul = 14775.0117 E_long = -19511.2402 Press = -139.4299 +Volume = 10977.8446 +SHAKE stats (type/ave/delta) on step 1730000 + 2 1.09002 7.41951e-07 + 4 0.945021 0 + 5 1.00002 5.04075e-06 + 6 109.47 0.000413302 +---------------- Step 1730000 ----- CPU = 5706.5767 (sec) ---------------- +TotEng = -3414.8904 KinEng = 612.5945 Temp = 282.8157 +PotEng = -4027.4850 E_bond = 0.5863 E_angle = 2.2000 +E_dihed = 1.3526 E_impro = 0.0000 E_vdwl = 838.7335 +E_coul = 14641.9144 E_long = -19512.2718 Press = 1223.2118 +Volume = 10761.7746 +SHAKE stats (type/ave/delta) on step 1735000 + 2 1.08999 1.17416e-06 + 4 0.944993 0 + 5 0.999995 6.64843e-06 + 6 109.47 0.000465263 +---------------- Step 1735000 ----- CPU = 5723.3446 (sec) ---------------- +TotEng = -3360.3550 KinEng = 649.6880 Temp = 299.9406 +PotEng = -4010.0430 E_bond = 1.2029 E_angle = 4.8410 +E_dihed = 0.5820 E_impro = 0.0000 E_vdwl = 723.1093 +E_coul = 14770.0471 E_long = -19509.8252 Press = -849.1191 +Volume = 10999.1445 +SHAKE stats (type/ave/delta) on step 1740000 + 2 1.08998 5.44072e-06 + 4 0.944985 0 + 5 0.999985 1.03496e-05 + 6 109.47 0.00104709 +---------------- Step 1740000 ----- CPU = 5739.9615 (sec) ---------------- +TotEng = -3343.2639 KinEng = 671.3584 Temp = 309.9452 +PotEng = -4014.6223 E_bond = 0.7019 E_angle = 3.9140 +E_dihed = 0.1826 E_impro = 0.0000 E_vdwl = 819.5227 +E_coul = 14674.2347 E_long = -19513.1783 Press = 993.3058 +Volume = 10778.2778 +SHAKE stats (type/ave/delta) on step 1745000 + 2 1.08999 8.96128e-06 + 4 0.944989 0 + 5 0.99999 9.22237e-06 + 6 109.47 0.000819993 +---------------- Step 1745000 ----- CPU = 5756.7322 (sec) ---------------- +TotEng = -3317.8753 KinEng = 669.0369 Temp = 308.8734 +PotEng = -3986.9122 E_bond = 0.0518 E_angle = 3.1900 +E_dihed = 0.1903 E_impro = 0.0000 E_vdwl = 780.2854 +E_coul = 14740.3694 E_long = -19510.9990 Press = 210.7819 +Volume = 11091.0660 +SHAKE stats (type/ave/delta) on step 1750000 + 2 1.08999 6.22038e-07 + 4 0.944995 0 + 5 0.999996 5.2028e-06 + 6 109.47 0.000453639 +---------------- Step 1750000 ----- CPU = 5773.7753 (sec) ---------------- +TotEng = -3301.4133 KinEng = 652.3218 Temp = 301.1566 +PotEng = -3953.7350 E_bond = 0.6671 E_angle = 7.7193 +E_dihed = 0.5621 E_impro = 0.0000 E_vdwl = 769.2211 +E_coul = 14779.2963 E_long = -19511.2008 Press = 414.4191 +Volume = 11014.7104 +SHAKE stats (type/ave/delta) on step 1755000 + 2 1.08998 2.94642e-06 + 4 0.944984 0 + 5 0.999983 5.52846e-06 + 6 109.47 0.00042064 +---------------- Step 1755000 ----- CPU = 5789.6461 (sec) ---------------- +TotEng = -3344.8928 KinEng = 651.2675 Temp = 300.6699 +PotEng = -3996.1603 E_bond = 0.5342 E_angle = 5.3231 +E_dihed = 0.1947 E_impro = 0.0000 E_vdwl = 775.9907 +E_coul = 14735.0265 E_long = -19513.2295 Press = -105.1762 +Volume = 11253.9893 +SHAKE stats (type/ave/delta) on step 1760000 + 2 1.09001 1.02862e-06 + 4 0.945011 0 + 5 1.00001 5.47433e-06 + 6 109.47 0.000455424 +---------------- Step 1760000 ----- CPU = 5805.3910 (sec) ---------------- +TotEng = -3349.2897 KinEng = 669.4520 Temp = 309.0651 +PotEng = -4018.7417 E_bond = 0.4849 E_angle = 7.5577 +E_dihed = 1.9652 E_impro = 0.0000 E_vdwl = 748.9715 +E_coul = 14734.1173 E_long = -19511.8383 Press = -379.0152 +Volume = 10842.9388 +SHAKE stats (type/ave/delta) on step 1765000 + 2 1.09004 4.44806e-06 + 4 0.945032 0 + 5 1.00003 5.01779e-06 + 6 109.47 0.000480955 +---------------- Step 1765000 ----- CPU = 5820.8919 (sec) ---------------- +TotEng = -3395.4542 KinEng = 625.1122 Temp = 288.5947 +PotEng = -4020.5664 E_bond = 0.1801 E_angle = 8.6049 +E_dihed = 0.2784 E_impro = 0.0000 E_vdwl = 841.3612 +E_coul = 14641.2611 E_long = -19512.2520 Press = 1490.7729 +Volume = 10743.3275 +SHAKE stats (type/ave/delta) on step 1770000 + 2 1.08998 1.063e-06 + 4 0.944982 0 + 5 0.999987 8.20287e-06 + 6 109.47 0.000565292 +---------------- Step 1770000 ----- CPU = 5836.9991 (sec) ---------------- +TotEng = -3307.8120 KinEng = 669.2143 Temp = 308.9553 +PotEng = -3977.0263 E_bond = 1.2807 E_angle = 9.1992 +E_dihed = 1.4167 E_impro = 0.0000 E_vdwl = 772.5038 +E_coul = 14749.6289 E_long = -19511.0556 Press = -59.1633 +Volume = 11036.7826 +SHAKE stats (type/ave/delta) on step 1775000 + 2 1.09001 2.26224e-06 + 4 0.945011 0 + 5 1.00001 7.48713e-06 + 6 109.47 0.000779651 +---------------- Step 1775000 ----- CPU = 5852.5345 (sec) ---------------- +TotEng = -3397.7655 KinEng = 632.4243 Temp = 291.9705 +PotEng = -4030.1898 E_bond = 0.4265 E_angle = 5.5396 +E_dihed = 2.2268 E_impro = 0.0000 E_vdwl = 756.6747 +E_coul = 14715.4314 E_long = -19510.4887 Press = -837.2111 +Volume = 11064.7176 +SHAKE stats (type/ave/delta) on step 1780000 + 2 1.09001 4.22633e-06 + 4 0.945011 0 + 5 1.00001 1.09799e-05 + 6 109.47 0.000905272 +---------------- Step 1780000 ----- CPU = 5869.4086 (sec) ---------------- +TotEng = -3406.4754 KinEng = 628.0582 Temp = 289.9548 +PotEng = -4034.5336 E_bond = 1.5207 E_angle = 3.0580 +E_dihed = 0.0947 E_impro = 0.0000 E_vdwl = 842.6943 +E_coul = 14629.2936 E_long = -19511.1948 Press = 1596.9091 +Volume = 10808.5712 +SHAKE stats (type/ave/delta) on step 1785000 + 2 1.09004 3.04458e-06 + 4 0.945038 0 + 5 1.00004 1.3759e-05 + 6 109.47 0.000929018 +---------------- Step 1785000 ----- CPU = 5886.8346 (sec) ---------------- +TotEng = -3346.8396 KinEng = 646.1657 Temp = 298.3145 +PotEng = -3993.0054 E_bond = 0.0386 E_angle = 6.5786 +E_dihed = 0.3009 E_impro = 0.0000 E_vdwl = 830.4230 +E_coul = 14680.3380 E_long = -19510.6845 Press = 1167.1917 +Volume = 11030.6861 +SHAKE stats (type/ave/delta) on step 1790000 + 2 1.09002 3.41589e-06 + 4 0.945015 0 + 5 1.00002 8.07166e-06 + 6 109.47 0.000639397 +---------------- Step 1790000 ----- CPU = 5903.5869 (sec) ---------------- +TotEng = -3371.8038 KinEng = 647.2833 Temp = 298.8305 +PotEng = -4019.0872 E_bond = 0.3582 E_angle = 3.6170 +E_dihed = 0.1317 E_impro = 0.0000 E_vdwl = 677.1455 +E_coul = 14812.1140 E_long = -19512.4535 Press = -2026.0376 +Volume = 10890.1360 +SHAKE stats (type/ave/delta) on step 1795000 + 2 1.08997 4.3909e-07 + 4 0.944973 0 + 5 0.999972 5.26141e-06 + 6 109.47 0.000407298 +---------------- Step 1795000 ----- CPU = 5920.4680 (sec) ---------------- +TotEng = -3381.1775 KinEng = 621.7724 Temp = 287.0529 +PotEng = -4002.9499 E_bond = 2.5617 E_angle = 6.4459 +E_dihed = 0.3083 E_impro = 0.0000 E_vdwl = 802.1063 +E_coul = 14698.3677 E_long = -19512.7399 Press = 1015.1343 +Volume = 10657.4568 +SHAKE stats (type/ave/delta) on step 1800000 + 2 1.08999 1.10978e-06 + 4 0.944994 0 + 5 0.999994 8.07335e-06 + 6 109.47 0.000813219 +---------------- Step 1800000 ----- CPU = 5937.1838 (sec) ---------------- +TotEng = -3395.4735 KinEng = 660.1220 Temp = 304.7577 +PotEng = -4055.5955 E_bond = 0.3833 E_angle = 3.6526 +E_dihed = 0.3948 E_impro = 0.0000 E_vdwl = 791.7851 +E_coul = 14660.0452 E_long = -19511.8565 Press = 146.7861 +Volume = 10881.6869 +SHAKE stats (type/ave/delta) on step 1805000 + 2 1.09001 4.13987e-07 + 4 0.945006 0 + 5 1.00001 4.37943e-06 + 6 109.47 0.0004036 +---------------- Step 1805000 ----- CPU = 5953.6377 (sec) ---------------- +TotEng = -3340.0140 KinEng = 652.9657 Temp = 301.4538 +PotEng = -3992.9796 E_bond = 0.2026 E_angle = 3.0234 +E_dihed = 0.5174 E_impro = 0.0000 E_vdwl = 825.8794 +E_coul = 14689.5141 E_long = -19512.1166 Press = 1022.4454 +Volume = 11066.6003 +SHAKE stats (type/ave/delta) on step 1810000 + 2 1.08999 9.11034e-07 + 4 0.94499 0 + 5 0.99999 4.10517e-06 + 6 109.47 0.000430999 +---------------- Step 1810000 ----- CPU = 5970.5710 (sec) ---------------- +TotEng = -3323.5275 KinEng = 658.6071 Temp = 304.0583 +PotEng = -3982.1347 E_bond = 0.6092 E_angle = 2.5665 +E_dihed = 1.4227 E_impro = 0.0000 E_vdwl = 724.6514 +E_coul = 14800.7086 E_long = -19512.0931 Press = -949.8543 +Volume = 11157.4241 +SHAKE stats (type/ave/delta) on step 1815000 + 2 1.08991 9.7506e-07 + 4 0.944919 0 + 5 0.999915 4.12247e-06 + 6 109.47 0.000369308 +---------------- Step 1815000 ----- CPU = 5987.2883 (sec) ---------------- +TotEng = -3334.2385 KinEng = 663.6389 Temp = 306.3813 +PotEng = -3997.8774 E_bond = 0.1043 E_angle = 3.9315 +E_dihed = 0.9728 E_impro = 0.0000 E_vdwl = 802.1289 +E_coul = 14707.5280 E_long = -19512.5429 Press = 811.0911 +Volume = 10847.6467 +SHAKE stats (type/ave/delta) on step 1820000 + 2 1.08986 1.27823e-06 + 4 0.94488 0 + 5 0.999874 5.96343e-06 + 6 109.47 0.000482001 +---------------- Step 1820000 ----- CPU = 6004.2558 (sec) ---------------- +TotEng = -3287.0352 KinEng = 683.8351 Temp = 315.7053 +PotEng = -3970.8703 E_bond = 0.0209 E_angle = 4.0541 +E_dihed = 0.7891 E_impro = 0.0000 E_vdwl = 756.6203 +E_coul = 14775.3061 E_long = -19507.6608 Press = 0.1638 +Volume = 10917.6258 +SHAKE stats (type/ave/delta) on step 1825000 + 2 1.09003 1.01367e-06 + 4 0.945027 0 + 5 1.00003 7.29969e-06 + 6 109.47 0.000509151 +---------------- Step 1825000 ----- CPU = 6021.0924 (sec) ---------------- +TotEng = -3336.6244 KinEng = 661.7187 Temp = 305.4948 +PotEng = -3998.3430 E_bond = 1.0313 E_angle = 3.5405 +E_dihed = 0.1214 E_impro = 0.0000 E_vdwl = 784.8466 +E_coul = 14723.1674 E_long = -19511.0503 Press = 604.1980 +Volume = 10812.1843 +SHAKE stats (type/ave/delta) on step 1830000 + 2 1.08999 1.05375e-06 + 4 0.944989 0 + 5 0.99999 6.47387e-06 + 6 109.47 0.000508737 +---------------- Step 1830000 ----- CPU = 6037.5767 (sec) ---------------- +TotEng = -3388.4947 KinEng = 603.9320 Temp = 278.8165 +PotEng = -3992.4267 E_bond = 0.4935 E_angle = 2.8864 +E_dihed = 0.8171 E_impro = 0.0000 E_vdwl = 779.1878 +E_coul = 14734.6825 E_long = -19510.4941 Press = -270.9553 +Volume = 11233.2540 +SHAKE stats (type/ave/delta) on step 1835000 + 2 1.09005 4.14968e-06 + 4 0.945048 0 + 5 1.00005 1.27391e-05 + 6 109.47 0.000759367 +---------------- Step 1835000 ----- CPU = 6053.8766 (sec) ---------------- +TotEng = -3402.1123 KinEng = 645.3450 Temp = 297.9356 +PotEng = -4047.4572 E_bond = 0.1374 E_angle = 6.1717 +E_dihed = 0.2858 E_impro = 0.0000 E_vdwl = 762.4949 +E_coul = 14696.7745 E_long = -19513.3215 Press = -408.1644 +Volume = 10921.4874 +SHAKE stats (type/ave/delta) on step 1840000 + 2 1.08991 4.23329e-06 + 4 0.944923 0 + 5 0.999916 1.73263e-05 + 6 109.47 0.00136795 +---------------- Step 1840000 ----- CPU = 6069.9356 (sec) ---------------- +TotEng = -3349.9983 KinEng = 631.7414 Temp = 291.6552 +PotEng = -3981.7397 E_bond = 0.7362 E_angle = 2.3886 +E_dihed = 1.1886 E_impro = 0.0000 E_vdwl = 741.9361 +E_coul = 14782.0382 E_long = -19510.0275 Press = -872.0242 +Volume = 11124.9156 +SHAKE stats (type/ave/delta) on step 1845000 + 2 1.08996 2.48701e-06 + 4 0.944962 0 + 5 0.999961 1.01657e-05 + 6 109.47 0.000910341 +---------------- Step 1845000 ----- CPU = 6086.2888 (sec) ---------------- +TotEng = -3315.4353 KinEng = 674.5803 Temp = 311.4326 +PotEng = -3990.0156 E_bond = 0.4535 E_angle = 3.8574 +E_dihed = 0.6437 E_impro = 0.0000 E_vdwl = 765.3198 +E_coul = 14753.4322 E_long = -19513.7223 Press = -85.1221 +Volume = 10954.1768 +SHAKE stats (type/ave/delta) on step 1850000 + 2 1.08996 2.42457e-06 + 4 0.944967 0 + 5 0.999965 8.34447e-06 + 6 109.47 0.000690861 +---------------- Step 1850000 ----- CPU = 6102.7913 (sec) ---------------- +TotEng = -3360.8553 KinEng = 664.5701 Temp = 306.8113 +PotEng = -4025.4255 E_bond = 0.2054 E_angle = 4.7548 +E_dihed = 0.2668 E_impro = 0.0000 E_vdwl = 781.0175 +E_coul = 14697.5638 E_long = -19509.2337 Press = 143.2742 +Volume = 10846.6688 +SHAKE stats (type/ave/delta) on step 1855000 + 2 1.08998 2.08669e-06 + 4 0.944981 0 + 5 0.99998 8.32655e-06 + 6 109.47 0.000623304 +---------------- Step 1855000 ----- CPU = 6119.6503 (sec) ---------------- +TotEng = -3389.6775 KinEng = 638.3948 Temp = 294.7269 +PotEng = -4028.0723 E_bond = 0.9073 E_angle = 4.4354 +E_dihed = 1.0048 E_impro = 0.0000 E_vdwl = 773.6489 +E_coul = 14702.7564 E_long = -19510.8253 Press = -401.3632 +Volume = 11036.7306 +SHAKE stats (type/ave/delta) on step 1860000 + 2 1.09004 1.58933e-06 + 4 0.945037 0 + 5 1.00004 6.02242e-06 + 6 109.47 0.000661737 +---------------- Step 1860000 ----- CPU = 6136.4990 (sec) ---------------- +TotEng = -3326.7596 KinEng = 684.0751 Temp = 315.8161 +PotEng = -4010.8347 E_bond = 1.5424 E_angle = 1.9571 +E_dihed = 1.4206 E_impro = 0.0000 E_vdwl = 716.9011 +E_coul = 14779.3941 E_long = -19512.0500 Press = -880.8201 +Volume = 10904.3854 +SHAKE stats (type/ave/delta) on step 1865000 + 2 1.08999 1.42924e-06 + 4 0.944994 0 + 5 0.999995 4.75534e-06 + 6 109.47 0.000445128 +---------------- Step 1865000 ----- CPU = 6153.2434 (sec) ---------------- +TotEng = -3330.2333 KinEng = 646.4032 Temp = 298.4241 +PotEng = -3976.6365 E_bond = 1.0941 E_angle = 4.0137 +E_dihed = 0.9160 E_impro = 0.0000 E_vdwl = 806.0393 +E_coul = 14723.6556 E_long = -19512.3552 Press = 1187.2926 +Volume = 10732.5845 +SHAKE stats (type/ave/delta) on step 1870000 + 2 1.09007 1.77836e-06 + 4 0.945065 0 + 5 1.00007 7.33082e-06 + 6 109.47 0.000602247 +---------------- Step 1870000 ----- CPU = 6169.6787 (sec) ---------------- +TotEng = -3333.6995 KinEng = 638.0045 Temp = 294.5467 +PotEng = -3971.7039 E_bond = 0.4605 E_angle = 2.3505 +E_dihed = 0.3200 E_impro = 0.0000 E_vdwl = 810.5625 +E_coul = 14722.5830 E_long = -19507.9805 Press = 1108.5871 +Volume = 10947.1695 +SHAKE stats (type/ave/delta) on step 1875000 + 2 1.08992 5.12634e-07 + 4 0.944933 0 + 5 0.99993 4.14764e-06 + 6 109.47 0.000363176 +---------------- Step 1875000 ----- CPU = 6186.1790 (sec) ---------------- +TotEng = -3413.0209 KinEng = 623.0621 Temp = 287.6483 +PotEng = -4036.0830 E_bond = 0.4842 E_angle = 2.7504 +E_dihed = 0.5622 E_impro = 0.0000 E_vdwl = 800.9328 +E_coul = 14670.2781 E_long = -19511.0908 Press = 251.5897 +Volume = 11076.2156 +SHAKE stats (type/ave/delta) on step 1880000 + 2 1.08986 4.19538e-07 + 4 0.944876 0 + 5 0.99987 4.75864e-06 + 6 109.47 0.000545248 +---------------- Step 1880000 ----- CPU = 6201.8256 (sec) ---------------- +TotEng = -3342.6503 KinEng = 657.0358 Temp = 303.3329 +PotEng = -3999.6862 E_bond = 0.2127 E_angle = 2.4129 +E_dihed = 0.2307 E_impro = 0.0000 E_vdwl = 758.3671 +E_coul = 14751.6229 E_long = -19512.5324 Press = -203.4720 +Volume = 11029.0598 +SHAKE stats (type/ave/delta) on step 1885000 + 2 1.09011 3.55543e-08 + 4 0.945092 0 + 5 1.0001 3.42239e-06 + 6 109.47 0.000346806 +---------------- Step 1885000 ----- CPU = 6217.9910 (sec) ---------------- +TotEng = -3345.8401 KinEng = 653.7697 Temp = 301.8250 +PotEng = -3999.6098 E_bond = 0.9297 E_angle = 4.2092 +E_dihed = 0.2509 E_impro = 0.0000 E_vdwl = 750.4711 +E_coul = 14756.7356 E_long = -19512.2064 Press = -157.6544 +Volume = 10894.8150 +SHAKE stats (type/ave/delta) on step 1890000 + 2 1.09 2.95717e-07 + 4 0.945002 0 + 5 1 4.66319e-06 + 6 109.47 0.000412476 +---------------- Step 1890000 ----- CPU = 6233.4165 (sec) ---------------- +TotEng = -3268.0542 KinEng = 681.0696 Temp = 314.4285 +PotEng = -3949.1238 E_bond = 0.8175 E_angle = 2.9030 +E_dihed = 1.2326 E_impro = 0.0000 E_vdwl = 726.3924 +E_coul = 14831.3204 E_long = -19511.7897 Press = -663.9049 +Volume = 11061.6548 +SHAKE stats (type/ave/delta) on step 1895000 + 2 1.08995 8.0852e-07 + 4 0.94496 0 + 5 0.999958 6.48099e-06 + 6 109.47 0.000541785 +---------------- Step 1895000 ----- CPU = 6248.8725 (sec) ---------------- +TotEng = -3367.4580 KinEng = 663.3756 Temp = 306.2598 +PotEng = -4030.8336 E_bond = 0.0406 E_angle = 2.0757 +E_dihed = 0.1996 E_impro = 0.0000 E_vdwl = 714.3061 +E_coul = 14764.0315 E_long = -19511.4871 Press = -1083.3810 +Volume = 10834.7001 +SHAKE stats (type/ave/delta) on step 1900000 + 2 1.09008 2.05204e-06 + 4 0.945065 0 + 5 1.00007 7.57725e-06 + 6 109.47 0.000946941 +---------------- Step 1900000 ----- CPU = 6264.0268 (sec) ---------------- +TotEng = -3390.3579 KinEng = 612.4367 Temp = 282.7429 +PotEng = -4002.7946 E_bond = 2.1644 E_angle = 1.9514 +E_dihed = 0.8372 E_impro = 0.0000 E_vdwl = 775.9001 +E_coul = 14729.5018 E_long = -19513.1494 Press = -63.5644 +Volume = 10945.8378 +SHAKE stats (type/ave/delta) on step 1905000 + 2 1.09004 9.4131e-07 + 4 0.94503 0 + 5 1.00003 4.21267e-06 + 6 109.47 0.00045403 +---------------- Step 1905000 ----- CPU = 6280.3524 (sec) ---------------- +TotEng = -3369.6338 KinEng = 646.6652 Temp = 298.5451 +PotEng = -4016.2990 E_bond = 0.3056 E_angle = 1.0813 +E_dihed = 0.6573 E_impro = 0.0000 E_vdwl = 772.8842 +E_coul = 14721.7761 E_long = -19513.0035 Press = 151.7364 +Volume = 10835.2641 +SHAKE stats (type/ave/delta) on step 1910000 + 2 1.09005 1.00007e-06 + 4 0.945041 0 + 5 1.00004 4.58951e-06 + 6 109.47 0.00053268 +---------------- Step 1910000 ----- CPU = 6296.6717 (sec) ---------------- +TotEng = -3390.2411 KinEng = 649.8936 Temp = 300.0355 +PotEng = -4040.1347 E_bond = 0.9579 E_angle = 3.7232 +E_dihed = 0.3167 E_impro = 0.0000 E_vdwl = 728.8780 +E_coul = 14737.0575 E_long = -19511.0679 Press = -1359.1274 +Volume = 11103.6002 +SHAKE stats (type/ave/delta) on step 1915000 + 2 1.08986 8.94922e-07 + 4 0.944878 0 + 5 0.999873 4.67114e-06 + 6 109.47 0.000420519 +---------------- Step 1915000 ----- CPU = 6313.1060 (sec) ---------------- +TotEng = -3318.3936 KinEng = 641.4667 Temp = 296.1451 +PotEng = -3959.8604 E_bond = 0.3880 E_angle = 1.9104 +E_dihed = 1.0954 E_impro = 0.0000 E_vdwl = 793.4530 +E_coul = 14754.3119 E_long = -19511.0191 Press = 957.1988 +Volume = 10855.7052 +SHAKE stats (type/ave/delta) on step 1920000 + 2 1.09002 2.36816e-06 + 4 0.945017 0 + 5 1.00002 9.87474e-06 + 6 109.47 0.000830717 +---------------- Step 1920000 ----- CPU = 6329.7178 (sec) ---------------- +TotEng = -3340.3835 KinEng = 639.6087 Temp = 295.2874 +PotEng = -3979.9923 E_bond = 0.5550 E_angle = 4.1923 +E_dihed = 0.1355 E_impro = 0.0000 E_vdwl = 825.4439 +E_coul = 14703.7240 E_long = -19514.0429 Press = 1306.9406 +Volume = 11083.0536 +SHAKE stats (type/ave/delta) on step 1925000 + 2 1.08996 2.84609e-06 + 4 0.944967 0 + 5 0.999966 1.5484e-05 + 6 109.47 0.00168325 +---------------- Step 1925000 ----- CPU = 6346.6501 (sec) ---------------- +TotEng = -3408.3755 KinEng = 605.9272 Temp = 279.7377 +PotEng = -4014.3027 E_bond = 0.2723 E_angle = 1.5951 +E_dihed = 0.1231 E_impro = 0.0000 E_vdwl = 780.1005 +E_coul = 14716.4330 E_long = -19512.8268 Press = -191.3898 +Volume = 11027.1794 +SHAKE stats (type/ave/delta) on step 1930000 + 2 1.09 1.93513e-07 + 4 0.944996 0 + 5 0.999997 4.737e-06 + 6 109.47 0.000332225 +---------------- Step 1930000 ----- CPU = 6363.3032 (sec) ---------------- +TotEng = -3419.7283 KinEng = 638.6684 Temp = 294.8532 +PotEng = -4058.3967 E_bond = 0.0563 E_angle = 4.1818 +E_dihed = 0.3166 E_impro = 0.0000 E_vdwl = 762.9103 +E_coul = 14688.2645 E_long = -19514.1261 Press = -764.3229 +Volume = 10983.5402 +SHAKE stats (type/ave/delta) on step 1935000 + 2 1.08996 5.27161e-07 + 4 0.944962 0 + 5 0.999961 5.62967e-06 + 6 109.47 0.000447952 +---------------- Step 1935000 ----- CPU = 6380.1047 (sec) ---------------- +TotEng = -3337.8367 KinEng = 649.3621 Temp = 299.7902 +PotEng = -3987.1988 E_bond = 0.2550 E_angle = 4.3441 +E_dihed = 0.7617 E_impro = 0.0000 E_vdwl = 770.5168 +E_coul = 14749.4709 E_long = -19512.5473 Press = -211.7633 +Volume = 11188.0503 +SHAKE stats (type/ave/delta) on step 1940000 + 2 1.08997 2.01781e-07 + 4 0.944977 0 + 5 0.999977 5.27798e-06 + 6 109.47 0.00058318 +---------------- Step 1940000 ----- CPU = 6396.7932 (sec) ---------------- +TotEng = -3378.7966 KinEng = 636.2137 Temp = 293.7199 +PotEng = -4015.0102 E_bond = 0.1592 E_angle = 4.9828 +E_dihed = 0.4262 E_impro = 0.0000 E_vdwl = 788.4836 +E_coul = 14702.8648 E_long = -19511.9268 Press = -19.0946 +Volume = 11077.8809 +SHAKE stats (type/ave/delta) on step 1945000 + 2 1.09002 1.4701e-06 + 4 0.945013 0 + 5 1.00001 8.886e-06 + 6 109.47 0.00111802 +---------------- Step 1945000 ----- CPU = 6413.7938 (sec) ---------------- +TotEng = -3420.2031 KinEng = 654.1661 Temp = 302.0080 +PotEng = -4074.3692 E_bond = 0.4580 E_angle = 2.9935 +E_dihed = 0.9754 E_impro = 0.0000 E_vdwl = 762.7256 +E_coul = 14669.1270 E_long = -19510.6487 Press = -469.8140 +Volume = 10814.9971 +SHAKE stats (type/ave/delta) on step 1950000 + 2 1.09014 7.30325e-07 + 4 0.945123 0 + 5 1.00013 6.33701e-06 + 6 109.47 0.000612406 +---------------- Step 1950000 ----- CPU = 6430.9659 (sec) ---------------- +TotEng = -3376.7629 KinEng = 609.0875 Temp = 281.1966 +PotEng = -3985.8504 E_bond = 0.1761 E_angle = 3.7016 +E_dihed = 1.3416 E_impro = 0.0000 E_vdwl = 770.6387 +E_coul = 14749.8028 E_long = -19511.5112 Press = 278.8013 +Volume = 10968.6569 +SHAKE stats (type/ave/delta) on step 1955000 + 2 1.08998 1.48468e-07 + 4 0.94498 0 + 5 0.99998 3.73217e-06 + 6 109.47 0.000480051 +---------------- Step 1955000 ----- CPU = 6448.3114 (sec) ---------------- +TotEng = -3321.0039 KinEng = 633.0808 Temp = 292.2736 +PotEng = -3954.0847 E_bond = 3.6844 E_angle = 3.4744 +E_dihed = 1.1021 E_impro = 0.0000 E_vdwl = 777.4326 +E_coul = 14772.2736 E_long = -19512.0517 Press = 693.4869 +Volume = 10789.0521 +SHAKE stats (type/ave/delta) on step 1960000 + 2 1.0901 4.99726e-07 + 4 0.945085 0 + 5 1.00009 5.57919e-06 + 6 109.47 0.000495648 +---------------- Step 1960000 ----- CPU = 6465.8916 (sec) ---------------- +TotEng = -3318.7492 KinEng = 662.6386 Temp = 305.9195 +PotEng = -3981.3878 E_bond = 1.2305 E_angle = 3.5560 +E_dihed = 0.2364 E_impro = 0.0000 E_vdwl = 724.0190 +E_coul = 14802.3309 E_long = -19512.7606 Press = -404.7056 +Volume = 10701.8092 +SHAKE stats (type/ave/delta) on step 1965000 + 2 1.08997 3.07324e-06 + 4 0.944976 0 + 5 0.999978 1.3546e-05 + 6 109.47 0.00129362 +---------------- Step 1965000 ----- CPU = 6483.1345 (sec) ---------------- +TotEng = -3413.0454 KinEng = 616.8794 Temp = 284.7939 +PotEng = -4029.9248 E_bond = 0.2306 E_angle = 3.9826 +E_dihed = 0.2964 E_impro = 0.0000 E_vdwl = 747.9056 +E_coul = 14730.9453 E_long = -19513.2853 Press = -408.2787 +Volume = 10741.5262 +SHAKE stats (type/ave/delta) on step 1970000 + 2 1.08989 2.30901e-07 + 4 0.944902 0 + 5 0.999897 3.26377e-06 + 6 109.47 0.00036734 +---------------- Step 1970000 ----- CPU = 6499.5811 (sec) ---------------- +TotEng = -3368.4365 KinEng = 638.4154 Temp = 294.7364 +PotEng = -4006.8519 E_bond = 0.0384 E_angle = 1.6043 +E_dihed = 0.8572 E_impro = 0.0000 E_vdwl = 798.4551 +E_coul = 14704.3980 E_long = -19512.2049 Press = 555.7354 +Volume = 10869.4128 +SHAKE stats (type/ave/delta) on step 1975000 + 2 1.0899 1.46704e-07 + 4 0.944911 0 + 5 0.999906 4.98048e-06 + 6 109.47 0.000416649 +---------------- Step 1975000 ----- CPU = 6516.0451 (sec) ---------------- +TotEng = -3304.9518 KinEng = 656.5985 Temp = 303.1310 +PotEng = -3961.5503 E_bond = 0.0219 E_angle = 4.6168 +E_dihed = 0.9068 E_impro = 0.0000 E_vdwl = 769.1442 +E_coul = 14776.4159 E_long = -19512.6558 Press = 588.3129 +Volume = 10732.9053 +SHAKE stats (type/ave/delta) on step 1980000 + 2 1.0899 1.6323e-06 + 4 0.944913 0 + 5 0.999909 1.17229e-05 + 6 109.47 0.000787998 +---------------- Step 1980000 ----- CPU = 6532.6919 (sec) ---------------- +TotEng = -3368.3145 KinEng = 604.7414 Temp = 279.1902 +PotEng = -3973.0559 E_bond = 2.6222 E_angle = 2.8302 +E_dihed = 1.4423 E_impro = 0.0000 E_vdwl = 703.2093 +E_coul = 14828.5242 E_long = -19511.6841 Press = -1196.1222 +Volume = 11064.7050 +SHAKE stats (type/ave/delta) on step 1985000 + 2 1.08988 1.93539e-06 + 4 0.944893 0 + 5 0.999887 6.01261e-06 + 6 109.47 0.000631023 +---------------- Step 1985000 ----- CPU = 6549.2017 (sec) ---------------- +TotEng = -3310.9103 KinEng = 678.9499 Temp = 313.4499 +PotEng = -3989.8603 E_bond = 0.7019 E_angle = 2.8634 +E_dihed = 0.5568 E_impro = 0.0000 E_vdwl = 781.9117 +E_coul = 14736.3696 E_long = -19512.2637 Press = 31.9553 +Volume = 11046.6706 +SHAKE stats (type/ave/delta) on step 1990000 + 2 1.09002 1.09982e-07 + 4 0.945018 0 + 5 1.00002 4.45731e-06 + 6 109.47 0.000349509 +---------------- Step 1990000 ----- CPU = 6565.9362 (sec) ---------------- +TotEng = -3356.8097 KinEng = 638.5644 Temp = 294.8052 +PotEng = -3995.3741 E_bond = 0.0890 E_angle = 1.6410 +E_dihed = 0.1482 E_impro = 0.0000 E_vdwl = 733.2787 +E_coul = 14780.9666 E_long = -19511.4976 Press = -737.9108 +Volume = 10945.8784 +SHAKE stats (type/ave/delta) on step 1995000 + 2 1.08979 2.83458e-07 + 4 0.944817 0 + 5 0.999807 4.15407e-06 + 6 109.47 0.000372194 +---------------- Step 1995000 ----- CPU = 6582.7736 (sec) ---------------- +TotEng = -3375.8344 KinEng = 624.3968 Temp = 288.2645 +PotEng = -4000.2312 E_bond = 0.1706 E_angle = 2.2810 +E_dihed = 1.0771 E_impro = 0.0000 E_vdwl = 801.2163 +E_coul = 14707.1073 E_long = -19512.0836 Press = 528.0814 +Volume = 10936.5990 +SHAKE stats (type/ave/delta) on step 2000000 + 2 1.0899 1.61811e-06 + 4 0.944917 0 + 5 0.999913 8.89618e-06 + 6 109.47 0.000664296 +---------------- Step 2000000 ----- CPU = 6599.2434 (sec) ---------------- +TotEng = -3303.5021 KinEng = 668.3174 Temp = 308.5412 +PotEng = -3971.8194 E_bond = 0.5456 E_angle = 4.1823 +E_dihed = 1.4825 E_impro = 0.0000 E_vdwl = 754.2972 +E_coul = 14778.8344 E_long = -19511.1616 Press = -820.8377 +Volume = 11375.2720 +SHAKE stats (type/ave/delta) on step 2005000 + 2 1.08992 9.13089e-07 + 4 0.944932 0 + 5 0.999929 1.08304e-05 + 6 109.47 0.000740484 +---------------- Step 2005000 ----- CPU = 6614.7189 (sec) ---------------- +TotEng = -3326.6445 KinEng = 656.8381 Temp = 303.2416 +PotEng = -3983.4826 E_bond = 0.1414 E_angle = 7.0850 +E_dihed = 1.5248 E_impro = 0.0000 E_vdwl = 763.1925 +E_coul = 14754.7345 E_long = -19510.1608 Press = -74.5278 +Volume = 11065.9162 +SHAKE stats (type/ave/delta) on step 2010000 + 2 1.08993 5.86183e-08 + 4 0.944939 0 + 5 0.999937 4.48647e-06 + 6 109.47 0.000360749 +---------------- Step 2010000 ----- CPU = 6630.4206 (sec) ---------------- +TotEng = -3317.2882 KinEng = 689.1978 Temp = 318.1811 +PotEng = -4006.4860 E_bond = 0.7918 E_angle = 4.0042 +E_dihed = 0.9402 E_impro = 0.0000 E_vdwl = 781.8497 +E_coul = 14718.2492 E_long = -19512.3211 Press = 3.9850 +Volume = 11125.7271 +SHAKE stats (type/ave/delta) on step 2015000 + 2 1.08992 7.27297e-07 + 4 0.94493 0 + 5 0.999927 5.95361e-06 + 6 109.47 0.000533561 +---------------- Step 2015000 ----- CPU = 6645.8649 (sec) ---------------- +TotEng = -3353.7431 KinEng = 668.7161 Temp = 308.7253 +PotEng = -4022.4592 E_bond = 0.8560 E_angle = 2.0724 +E_dihed = 1.0321 E_impro = 0.0000 E_vdwl = 804.8374 +E_coul = 14682.0229 E_long = -19513.2799 Press = 571.1476 +Volume = 11038.2912 +SHAKE stats (type/ave/delta) on step 2020000 + 2 1.09004 6.41371e-06 + 4 0.945034 0 + 5 1.00004 1.65963e-05 + 6 109.47 0.00164011 +---------------- Step 2020000 ----- CPU = 6661.2298 (sec) ---------------- +TotEng = -3358.4293 KinEng = 672.3815 Temp = 310.4175 +PotEng = -4030.8108 E_bond = 1.0203 E_angle = 3.9201 +E_dihed = 1.3722 E_impro = 0.0000 E_vdwl = 708.6454 +E_coul = 14765.2414 E_long = -19511.0102 Press = -1352.4597 +Volume = 10894.4237 +SHAKE stats (type/ave/delta) on step 2025000 + 2 1.09004 9.50027e-07 + 4 0.945033 0 + 5 1.00004 6.78281e-06 + 6 109.47 0.000618777 +---------------- Step 2025000 ----- CPU = 6676.4840 (sec) ---------------- +TotEng = -3312.4007 KinEng = 669.8683 Temp = 309.2572 +PotEng = -3982.2690 E_bond = 0.3038 E_angle = 3.8928 +E_dihed = 0.1310 E_impro = 0.0000 E_vdwl = 786.7376 +E_coul = 14737.3028 E_long = -19510.6370 Press = 620.8818 +Volume = 10797.5887 +SHAKE stats (type/ave/delta) on step 2030000 + 2 1.09004 1.8774e-06 + 4 0.945038 0 + 5 1.00004 6.76473e-06 + 6 109.47 0.000696526 +---------------- Step 2030000 ----- CPU = 6692.8729 (sec) ---------------- +TotEng = -3255.7256 KinEng = 635.9091 Temp = 293.5793 +PotEng = -3891.6347 E_bond = 1.5297 E_angle = 5.1364 +E_dihed = 0.1895 E_impro = 0.0000 E_vdwl = 680.8214 +E_coul = 14931.3981 E_long = -19510.7098 Press = -775.2504 +Volume = 10861.2314 +SHAKE stats (type/ave/delta) on step 2035000 + 2 1.09 1.65261e-06 + 4 0.944999 0 + 5 1 8.86545e-06 + 6 109.47 0.000652926 +---------------- Step 2035000 ----- CPU = 6709.3956 (sec) ---------------- +TotEng = -3311.3788 KinEng = 669.0827 Temp = 308.8946 +PotEng = -3980.4615 E_bond = 0.4687 E_angle = 5.7520 +E_dihed = 0.3396 E_impro = 0.0000 E_vdwl = 795.6444 +E_coul = 14727.6557 E_long = -19510.3219 Press = 500.6096 +Volume = 11161.8085 +SHAKE stats (type/ave/delta) on step 2040000 + 2 1.08989 2.26101e-06 + 4 0.944903 0 + 5 0.999898 6.68504e-06 + 6 109.47 0.000521516 +---------------- Step 2040000 ----- CPU = 6725.9079 (sec) ---------------- +TotEng = -3315.8916 KinEng = 630.2413 Temp = 290.9627 +PotEng = -3946.1328 E_bond = 1.0757 E_angle = 5.1655 +E_dihed = 0.5871 E_impro = 0.0000 E_vdwl = 729.4047 +E_coul = 14828.2100 E_long = -19510.5758 Press = -723.2509 +Volume = 11204.1665 +SHAKE stats (type/ave/delta) on step 2045000 + 2 1.09007 9.38291e-07 + 4 0.945065 0 + 5 1.00007 8.60052e-06 + 6 109.47 0.000774308 +---------------- Step 2045000 ----- CPU = 6742.3711 (sec) ---------------- +TotEng = -3360.3237 KinEng = 627.8304 Temp = 289.8497 +PotEng = -3988.1542 E_bond = 0.0749 E_angle = 4.9626 +E_dihed = 0.1600 E_impro = 0.0000 E_vdwl = 761.5831 +E_coul = 14756.8552 E_long = -19511.7900 Press = -155.2502 +Volume = 10925.7957 +SHAKE stats (type/ave/delta) on step 2050000 + 2 1.08999 8.0654e-07 + 4 0.944994 0 + 5 0.999994 9.19963e-06 + 6 109.47 0.000746602 +---------------- Step 2050000 ----- CPU = 6758.7668 (sec) ---------------- +TotEng = -3331.0365 KinEng = 671.2489 Temp = 309.8946 +PotEng = -4002.2853 E_bond = 2.1205 E_angle = 3.9064 +E_dihed = 0.7248 E_impro = 0.0000 E_vdwl = 734.0738 +E_coul = 14768.3019 E_long = -19511.4127 Press = -200.4542 +Volume = 10715.9227 +SHAKE stats (type/ave/delta) on step 2055000 + 2 1.09008 1.14923e-06 + 4 0.945068 0 + 5 1.00007 7.45819e-06 + 6 109.47 0.000558633 +---------------- Step 2055000 ----- CPU = 6774.9611 (sec) ---------------- +TotEng = -3375.6013 KinEng = 645.0161 Temp = 297.7838 +PotEng = -4020.6174 E_bond = 0.0787 E_angle = 3.1411 +E_dihed = 0.4679 E_impro = 0.0000 E_vdwl = 760.1986 +E_coul = 14726.2592 E_long = -19510.7629 Press = -249.1597 +Volume = 10930.9517 +SHAKE stats (type/ave/delta) on step 2060000 + 2 1.09 1.64818e-06 + 4 0.945003 0 + 5 1 8.6375e-06 + 6 109.47 0.000762168 +---------------- Step 2060000 ----- CPU = 6790.9493 (sec) ---------------- +TotEng = -3389.3605 KinEng = 646.7117 Temp = 298.5666 +PotEng = -4036.0722 E_bond = 0.7687 E_angle = 5.6309 +E_dihed = 1.3766 E_impro = 0.0000 E_vdwl = 788.6075 +E_coul = 14681.8646 E_long = -19514.3205 Press = -247.9644 +Volume = 11107.7181 +SHAKE stats (type/ave/delta) on step 2065000 + 2 1.09 1.0024e-06 + 4 0.945002 0 + 5 1 5.37811e-06 + 6 109.47 0.000411224 +---------------- Step 2065000 ----- CPU = 6807.4384 (sec) ---------------- +TotEng = -3325.4620 KinEng = 660.5502 Temp = 304.9554 +PotEng = -3986.0123 E_bond = 0.5517 E_angle = 3.5530 +E_dihed = 0.2012 E_impro = 0.0000 E_vdwl = 749.4812 +E_coul = 14773.0569 E_long = -19512.8562 Press = -481.8974 +Volume = 11033.3030 +SHAKE stats (type/ave/delta) on step 2070000 + 2 1.08995 2.021e-06 + 4 0.94496 0 + 5 0.999959 1.02328e-05 + 6 109.47 0.000933059 +---------------- Step 2070000 ----- CPU = 6823.9080 (sec) ---------------- +TotEng = -3355.0552 KinEng = 634.2660 Temp = 292.8208 +PotEng = -3989.3212 E_bond = 0.6592 E_angle = 4.5766 +E_dihed = 1.7735 E_impro = 0.0000 E_vdwl = 798.1230 +E_coul = 14717.6843 E_long = -19512.1379 Press = 884.5812 +Volume = 10771.0432 +SHAKE stats (type/ave/delta) on step 2075000 + 2 1.09005 4.2869e-07 + 4 0.945043 0 + 5 1.00005 4.53533e-06 + 6 109.47 0.000468027 +---------------- Step 2075000 ----- CPU = 6840.4418 (sec) ---------------- +TotEng = -3340.9245 KinEng = 638.7180 Temp = 294.8761 +PotEng = -3979.6425 E_bond = 1.3299 E_angle = 4.3148 +E_dihed = 0.5129 E_impro = 0.0000 E_vdwl = 700.5735 +E_coul = 14826.5806 E_long = -19512.9541 Press = -1864.5155 +Volume = 11216.3182 +SHAKE stats (type/ave/delta) on step 2080000 + 2 1.08989 1.88189e-06 + 4 0.944902 0 + 5 0.999898 5.95718e-06 + 6 109.47 0.000781305 +---------------- Step 2080000 ----- CPU = 6856.9546 (sec) ---------------- +TotEng = -3374.2918 KinEng = 665.8435 Temp = 307.3991 +PotEng = -4040.1354 E_bond = 1.0422 E_angle = 2.3561 +E_dihed = 0.9032 E_impro = 0.0000 E_vdwl = 739.6634 +E_coul = 14724.8651 E_long = -19508.9654 Press = -779.3082 +Volume = 10893.5306 +SHAKE stats (type/ave/delta) on step 2085000 + 2 1.09003 1.55592e-06 + 4 0.945023 0 + 5 1.00003 6.26506e-06 + 6 109.47 0.000701372 +---------------- Step 2085000 ----- CPU = 6873.4929 (sec) ---------------- +TotEng = -3327.5714 KinEng = 664.3295 Temp = 306.7002 +PotEng = -3991.9009 E_bond = 1.9135 E_angle = 5.4831 +E_dihed = 1.2872 E_impro = 0.0000 E_vdwl = 754.3941 +E_coul = 14753.8134 E_long = -19508.7922 Press = -24.7718 +Volume = 10903.5013 +SHAKE stats (type/ave/delta) on step 2090000 + 2 1.08997 5.22296e-07 + 4 0.944975 0 + 5 0.999974 5.85966e-06 + 6 109.47 0.000460519 +---------------- Step 2090000 ----- CPU = 6889.9807 (sec) ---------------- +TotEng = -3331.4355 KinEng = 659.1870 Temp = 304.3260 +PotEng = -3990.6224 E_bond = 0.8227 E_angle = 4.8331 +E_dihed = 1.3431 E_impro = 0.0000 E_vdwl = 751.2158 +E_coul = 14765.4645 E_long = -19514.3017 Press = -392.1298 +Volume = 11095.9079 +SHAKE stats (type/ave/delta) on step 2095000 + 2 1.08993 7.55031e-07 + 4 0.944938 0 + 5 0.999935 6.03406e-06 + 6 109.47 0.000435085 +---------------- Step 2095000 ----- CPU = 6906.4878 (sec) ---------------- +TotEng = -3382.8787 KinEng = 641.2443 Temp = 296.0424 +PotEng = -4024.1230 E_bond = 0.4222 E_angle = 7.2412 +E_dihed = 0.4037 E_impro = 0.0000 E_vdwl = 846.6877 +E_coul = 14631.6852 E_long = -19510.5630 Press = 1069.6973 +Volume = 11102.3350 +SHAKE stats (type/ave/delta) on step 2100000 + 2 1.09003 9.18338e-07 + 4 0.945025 0 + 5 1.00003 3.98848e-06 + 6 109.47 0.000427326 +---------------- Step 2100000 ----- CPU = 6923.0933 (sec) ---------------- +TotEng = -3319.8232 KinEng = 636.5571 Temp = 293.8785 +PotEng = -3956.3804 E_bond = 1.2098 E_angle = 4.8052 +E_dihed = 0.4435 E_impro = 0.0000 E_vdwl = 758.2532 +E_coul = 14792.8240 E_long = -19513.9160 Press = -266.5782 +Volume = 11058.9951 +SHAKE stats (type/ave/delta) on step 2105000 + 2 1.08996 1.11745e-06 + 4 0.944965 0 + 5 0.999964 5.20504e-06 + 6 109.47 0.000543108 +---------------- Step 2105000 ----- CPU = 6939.7697 (sec) ---------------- +TotEng = -3249.0017 KinEng = 662.8215 Temp = 306.0040 +PotEng = -3911.8233 E_bond = 0.2952 E_angle = 3.9603 +E_dihed = 0.1986 E_impro = 0.0000 E_vdwl = 734.5168 +E_coul = 14858.9324 E_long = -19509.7265 Press = -262.8250 +Volume = 11138.4182 +SHAKE stats (type/ave/delta) on step 2110000 + 2 1.09006 3.69276e-06 + 4 0.945055 0 + 5 1.00006 9.45829e-06 + 6 109.47 0.000951951 +---------------- Step 2110000 ----- CPU = 6956.7510 (sec) ---------------- +TotEng = -3427.7392 KinEng = 652.7335 Temp = 301.3466 +PotEng = -4080.4727 E_bond = 0.0024 E_angle = 5.3476 +E_dihed = 0.4044 E_impro = 0.0000 E_vdwl = 758.2092 +E_coul = 14668.0999 E_long = -19512.5361 Press = -758.5565 +Volume = 10921.3522 +SHAKE stats (type/ave/delta) on step 2115000 + 2 1.09 1.06979e-06 + 4 0.945 0 + 5 1 6.50905e-06 + 6 109.47 0.000544789 +---------------- Step 2115000 ----- CPU = 6973.6956 (sec) ---------------- +TotEng = -3347.5213 KinEng = 660.9306 Temp = 305.1310 +PotEng = -4008.4519 E_bond = 1.0689 E_angle = 4.2128 +E_dihed = 0.3574 E_impro = 0.0000 E_vdwl = 760.9394 +E_coul = 14736.2373 E_long = -19511.2678 Press = -543.1429 +Volume = 11145.1508 +SHAKE stats (type/ave/delta) on step 2120000 + 2 1.09001 2.47325e-06 + 4 0.94501 0 + 5 1.00001 7.04276e-06 + 6 109.47 0.000519549 +---------------- Step 2120000 ----- CPU = 6990.6180 (sec) ---------------- +TotEng = -3381.1367 KinEng = 616.0473 Temp = 284.4098 +PotEng = -3997.1840 E_bond = 0.0871 E_angle = 4.1665 +E_dihed = 0.4973 E_impro = 0.0000 E_vdwl = 757.6911 +E_coul = 14749.5324 E_long = -19509.1584 Press = -447.6729 +Volume = 11039.1997 +SHAKE stats (type/ave/delta) on step 2125000 + 2 1.08996 2.34101e-07 + 4 0.944966 0 + 5 0.999965 3.39569e-06 + 6 109.47 0.000352313 +---------------- Step 2125000 ----- CPU = 7007.5831 (sec) ---------------- +TotEng = -3345.8077 KinEng = 650.5348 Temp = 300.3316 +PotEng = -3996.3425 E_bond = 0.0013 E_angle = 6.7886 +E_dihed = 1.1543 E_impro = 0.0000 E_vdwl = 702.1009 +E_coul = 14804.9102 E_long = -19511.2978 Press = -1146.9373 +Volume = 10949.3248 +SHAKE stats (type/ave/delta) on step 2130000 + 2 1.09012 2.34405e-06 + 4 0.945104 0 + 5 1.00011 5.93524e-06 + 6 109.47 0.000418236 +---------------- Step 2130000 ----- CPU = 7023.3132 (sec) ---------------- +TotEng = -3372.6054 KinEng = 641.6594 Temp = 296.2341 +PotEng = -4014.2648 E_bond = 0.2719 E_angle = 4.4212 +E_dihed = 0.3250 E_impro = 0.0000 E_vdwl = 760.5570 +E_coul = 14730.6093 E_long = -19510.4492 Press = -316.1642 +Volume = 11065.6750 +SHAKE stats (type/ave/delta) on step 2135000 + 2 1.08998 2.19288e-06 + 4 0.944983 0 + 5 0.999982 5.94064e-06 + 6 109.47 0.000577224 +---------------- Step 2135000 ----- CPU = 7038.9533 (sec) ---------------- +TotEng = -3317.2920 KinEng = 647.7524 Temp = 299.0470 +PotEng = -3965.0444 E_bond = 0.2683 E_angle = 7.6485 +E_dihed = 0.1332 E_impro = 0.0000 E_vdwl = 749.8749 +E_coul = 14788.3290 E_long = -19511.2983 Press = -391.0497 +Volume = 11104.0579 +SHAKE stats (type/ave/delta) on step 2140000 + 2 1.08994 5.85899e-07 + 4 0.944951 0 + 5 0.999949 3.8853e-06 + 6 109.47 0.000379124 +---------------- Step 2140000 ----- CPU = 7054.5571 (sec) ---------------- +TotEng = -3344.6136 KinEng = 654.5254 Temp = 302.1739 +PotEng = -3999.1390 E_bond = 0.0434 E_angle = 2.8739 +E_dihed = 0.1674 E_impro = 0.0000 E_vdwl = 753.0116 +E_coul = 14759.7053 E_long = -19514.9406 Press = -338.0558 +Volume = 11043.0178 +SHAKE stats (type/ave/delta) on step 2145000 + 2 1.09002 3.25593e-07 + 4 0.945017 0 + 5 1.00002 3.91649e-06 + 6 109.47 0.000385553 +---------------- Step 2145000 ----- CPU = 7069.7512 (sec) ---------------- +TotEng = -3301.4495 KinEng = 651.6105 Temp = 300.8282 +PotEng = -3953.0600 E_bond = 1.1082 E_angle = 7.3340 +E_dihed = 0.3445 E_impro = 0.0000 E_vdwl = 714.1201 +E_coul = 14832.8783 E_long = -19508.8451 Press = -1089.4137 +Volume = 11043.0026 +SHAKE stats (type/ave/delta) on step 2150000 + 2 1.08995 1.45625e-06 + 4 0.944957 0 + 5 0.999955 7.04183e-06 + 6 109.47 0.000787706 +---------------- Step 2150000 ----- CPU = 7084.8673 (sec) ---------------- +TotEng = -3355.0501 KinEng = 652.0678 Temp = 301.0393 +PotEng = -4007.1179 E_bond = 1.9156 E_angle = 2.0869 +E_dihed = 0.2596 E_impro = 0.0000 E_vdwl = 760.6793 +E_coul = 14741.4431 E_long = -19513.5024 Press = 387.9165 +Volume = 10800.3131 +SHAKE stats (type/ave/delta) on step 2155000 + 2 1.09019 4.86059e-07 + 4 0.945161 0 + 5 1.00017 4.97655e-06 + 6 109.47 0.000396439 +---------------- Step 2155000 ----- CPU = 7100.9070 (sec) ---------------- +TotEng = -3320.8885 KinEng = 645.4184 Temp = 297.9695 +PotEng = -3966.3069 E_bond = 0.0544 E_angle = 5.3441 +E_dihed = 1.9110 E_impro = 0.0000 E_vdwl = 700.4922 +E_coul = 14836.5902 E_long = -19510.6989 Press = -1053.0282 +Volume = 10947.0325 +SHAKE stats (type/ave/delta) on step 2160000 + 2 1.09002 2.50644e-06 + 4 0.94502 0 + 5 1.00002 9.89236e-06 + 6 109.47 0.000993539 +---------------- Step 2160000 ----- CPU = 7117.5604 (sec) ---------------- +TotEng = -3323.1040 KinEng = 634.8153 Temp = 293.0744 +PotEng = -3957.9193 E_bond = 2.0570 E_angle = 3.9943 +E_dihed = 1.4726 E_impro = 0.0000 E_vdwl = 701.3485 +E_coul = 14843.1531 E_long = -19509.9448 Press = -1479.4202 +Volume = 11052.8346 +SHAKE stats (type/ave/delta) on step 2165000 + 2 1.09004 8.64495e-07 + 4 0.945033 0 + 5 1.00004 5.31673e-06 + 6 109.47 0.000499385 +---------------- Step 2165000 ----- CPU = 7134.6983 (sec) ---------------- +TotEng = -3402.6025 KinEng = 650.7805 Temp = 300.4450 +PotEng = -4053.3829 E_bond = 1.6998 E_angle = 3.0704 +E_dihed = 0.2697 E_impro = 0.0000 E_vdwl = 761.3278 +E_coul = 14689.6708 E_long = -19509.4214 Press = -927.5845 +Volume = 11291.8472 +SHAKE stats (type/ave/delta) on step 2170000 + 2 1.08998 1.59593e-07 + 4 0.944982 0 + 5 0.999982 5.60691e-06 + 6 109.47 0.000359423 +---------------- Step 2170000 ----- CPU = 7151.6271 (sec) ---------------- +TotEng = -3309.4792 KinEng = 665.2887 Temp = 307.1430 +PotEng = -3974.7679 E_bond = 0.4459 E_angle = 4.5921 +E_dihed = 0.5707 E_impro = 0.0000 E_vdwl = 733.6340 +E_coul = 14798.5765 E_long = -19512.5873 Press = -845.7246 +Volume = 10989.1774 +SHAKE stats (type/ave/delta) on step 2175000 + 2 1.08997 3.08246e-08 + 4 0.944972 1.55431e-15 + 5 0.999972 4.1338e-06 + 6 109.47 0.000383419 +---------------- Step 2175000 ----- CPU = 7168.1787 (sec) ---------------- +TotEng = -3349.0893 KinEng = 670.7946 Temp = 309.6849 +PotEng = -4019.8840 E_bond = 0.1811 E_angle = 3.2891 +E_dihed = 0.2203 E_impro = 0.0000 E_vdwl = 778.4882 +E_coul = 14706.6215 E_long = -19508.6842 Press = -44.7913 +Volume = 11045.2823 +SHAKE stats (type/ave/delta) on step 2180000 + 2 1.08995 1.02261e-06 + 4 0.944958 0 + 5 0.999957 9.78234e-06 + 6 109.47 0.00071011 +---------------- Step 2180000 ----- CPU = 7184.7588 (sec) ---------------- +TotEng = -3411.9610 KinEng = 602.2460 Temp = 278.0381 +PotEng = -4014.2069 E_bond = 0.2172 E_angle = 4.4574 +E_dihed = 0.3588 E_impro = 0.0000 E_vdwl = 768.5731 +E_coul = 14722.5467 E_long = -19510.3602 Press = -581.6204 +Volume = 11176.2236 +SHAKE stats (type/ave/delta) on step 2185000 + 2 1.08986 1.8893e-06 + 4 0.94488 0 + 5 0.999874 7.83423e-06 + 6 109.47 0.000779773 +---------------- Step 2185000 ----- CPU = 7201.2567 (sec) ---------------- +TotEng = -3338.8403 KinEng = 646.4387 Temp = 298.4405 +PotEng = -3985.2790 E_bond = 0.2246 E_angle = 2.8743 +E_dihed = 0.6693 E_impro = 0.0000 E_vdwl = 766.5649 +E_coul = 14756.3410 E_long = -19511.9531 Press = -120.6141 +Volume = 11098.1898 +SHAKE stats (type/ave/delta) on step 2190000 + 2 1.08999 1.9369e-06 + 4 0.944991 0 + 5 0.999992 5.98951e-06 + 6 109.47 0.000662089 +---------------- Step 2190000 ----- CPU = 7218.1108 (sec) ---------------- +TotEng = -3348.9371 KinEng = 663.3017 Temp = 306.2257 +PotEng = -4012.2388 E_bond = 1.8714 E_angle = 2.0287 +E_dihed = 0.6721 E_impro = 0.0000 E_vdwl = 742.5523 +E_coul = 14752.8707 E_long = -19512.2339 Press = -293.9876 +Volume = 10799.4250 +SHAKE stats (type/ave/delta) on step 2195000 + 2 1.08996 8.57696e-07 + 4 0.944968 0 + 5 0.999966 8.11592e-06 + 6 109.47 0.000931669 +---------------- Step 2195000 ----- CPU = 7235.0902 (sec) ---------------- +TotEng = -3385.9372 KinEng = 632.6277 Temp = 292.0644 +PotEng = -4018.5649 E_bond = 0.0267 E_angle = 3.6159 +E_dihed = 0.3153 E_impro = 0.0000 E_vdwl = 812.6217 +E_coul = 14677.7534 E_long = -19512.8980 Press = 829.8772 +Volume = 10762.6101 +SHAKE stats (type/ave/delta) on step 2200000 + 2 1.09001 2.87976e-06 + 4 0.945011 0 + 5 1.00001 1.01524e-05 + 6 109.47 0.00100662 +---------------- Step 2200000 ----- CPU = 7251.8902 (sec) ---------------- +TotEng = -3340.2461 KinEng = 646.4533 Temp = 298.4473 +PotEng = -3986.6994 E_bond = 0.0978 E_angle = 2.5774 +E_dihed = 1.3500 E_impro = 0.0000 E_vdwl = 863.8515 +E_coul = 14656.1211 E_long = -19510.6972 Press = 1805.1466 +Volume = 10951.6259 +SHAKE stats (type/ave/delta) on step 2205000 + 2 1.09002 2.43018e-06 + 4 0.945015 0 + 5 1.00002 1.05573e-05 + 6 109.47 0.000686955 +---------------- Step 2205000 ----- CPU = 7268.9157 (sec) ---------------- +TotEng = -3317.3373 KinEng = 648.3292 Temp = 299.3133 +PotEng = -3965.6664 E_bond = 0.3295 E_angle = 3.7801 +E_dihed = 0.8136 E_impro = 0.0000 E_vdwl = 738.7482 +E_coul = 14800.0734 E_long = -19509.4114 Press = -204.0888 +Volume = 10863.9330 +SHAKE stats (type/ave/delta) on step 2210000 + 2 1.09001 5.9768e-07 + 4 0.945008 0 + 5 1.00001 4.87442e-06 + 6 109.47 0.000432223 +---------------- Step 2210000 ----- CPU = 7285.7496 (sec) ---------------- +TotEng = -3373.1059 KinEng = 644.5394 Temp = 297.5637 +PotEng = -4017.6453 E_bond = 0.3673 E_angle = 6.4312 +E_dihed = 1.0848 E_impro = 0.0000 E_vdwl = 803.9387 +E_coul = 14681.1777 E_long = -19510.6451 Press = 422.1299 +Volume = 10974.3890 +SHAKE stats (type/ave/delta) on step 2215000 + 2 1.0901 2.90079e-06 + 4 0.945092 0 + 5 1.0001 6.5598e-06 + 6 109.47 0.000595545 +---------------- Step 2215000 ----- CPU = 7302.7648 (sec) ---------------- +TotEng = -3355.5756 KinEng = 654.9156 Temp = 302.3541 +PotEng = -4010.4913 E_bond = 0.7470 E_angle = 3.2403 +E_dihed = 0.6189 E_impro = 0.0000 E_vdwl = 780.0247 +E_coul = 14716.5361 E_long = -19511.6582 Press = -92.6586 +Volume = 11045.9866 +SHAKE stats (type/ave/delta) on step 2220000 + 2 1.08998 2.5922e-06 + 4 0.944987 0 + 5 0.999987 1.05262e-05 + 6 109.47 0.000650247 +---------------- Step 2220000 ----- CPU = 7319.9049 (sec) ---------------- +TotEng = -3347.8681 KinEng = 647.3091 Temp = 298.8424 +PotEng = -3995.1772 E_bond = 0.0635 E_angle = 4.0804 +E_dihed = 0.7005 E_impro = 0.0000 E_vdwl = 829.2893 +E_coul = 14683.0652 E_long = -19512.3761 Press = 1223.2191 +Volume = 10954.7237 +SHAKE stats (type/ave/delta) on step 2225000 + 2 1.08997 1.77956e-06 + 4 0.944977 0 + 5 0.999977 1.11477e-05 + 6 109.47 0.000851507 +---------------- Step 2225000 ----- CPU = 7336.4679 (sec) ---------------- +TotEng = -3328.0103 KinEng = 674.2216 Temp = 311.2670 +PotEng = -4002.2319 E_bond = 0.5057 E_angle = 3.9360 +E_dihed = 0.2482 E_impro = 0.0000 E_vdwl = 724.1475 +E_coul = 14780.2041 E_long = -19511.2734 Press = -1073.5892 +Volume = 11179.1856 +SHAKE stats (type/ave/delta) on step 2230000 + 2 1.09001 1.10988e-06 + 4 0.945006 0 + 5 1.00001 7.02409e-06 + 6 109.47 0.000585852 +---------------- Step 2230000 ----- CPU = 7352.5684 (sec) ---------------- +TotEng = -3322.6616 KinEng = 686.6770 Temp = 317.0173 +PotEng = -4009.3386 E_bond = 0.2957 E_angle = 5.2905 +E_dihed = 1.0261 E_impro = 0.0000 E_vdwl = 742.1240 +E_coul = 14751.6920 E_long = -19509.7669 Press = -397.3695 +Volume = 10865.0144 +SHAKE stats (type/ave/delta) on step 2235000 + 2 1.08993 7.41621e-07 + 4 0.94494 0 + 5 0.999937 3.89517e-06 + 6 109.47 0.000377526 +---------------- Step 2235000 ----- CPU = 7368.5681 (sec) ---------------- +TotEng = -3329.0646 KinEng = 634.0188 Temp = 292.7067 +PotEng = -3963.0834 E_bond = 0.2854 E_angle = 6.4871 +E_dihed = 0.1860 E_impro = 0.0000 E_vdwl = 741.1124 +E_coul = 14800.1833 E_long = -19511.3376 Press = -392.8817 +Volume = 11096.7759 +SHAKE stats (type/ave/delta) on step 2240000 + 2 1.09004 5.11962e-08 + 4 0.945036 0 + 5 1.00004 4.02713e-06 + 6 109.47 0.000362547 +---------------- Step 2240000 ----- CPU = 7385.5352 (sec) ---------------- +TotEng = -3358.9449 KinEng = 631.7013 Temp = 291.6367 +PotEng = -3990.6463 E_bond = 0.7008 E_angle = 7.0095 +E_dihed = 0.7389 E_impro = 0.0000 E_vdwl = 713.1320 +E_coul = 14799.2753 E_long = -19511.5028 Press = -1571.8393 +Volume = 11172.7182 +SHAKE stats (type/ave/delta) on step 2245000 + 2 1.09012 5.39575e-07 + 4 0.945106 0 + 5 1.00011 5.45589e-06 + 6 109.47 0.000479413 +---------------- Step 2245000 ----- CPU = 7402.5501 (sec) ---------------- +TotEng = -3382.8597 KinEng = 652.6793 Temp = 301.3216 +PotEng = -4035.5389 E_bond = 0.5987 E_angle = 3.0263 +E_dihed = 1.3046 E_impro = 0.0000 E_vdwl = 785.6608 +E_coul = 14689.0560 E_long = -19515.1852 Press = 173.1286 +Volume = 10793.0648 +SHAKE stats (type/ave/delta) on step 2250000 + 2 1.09015 6.11511e-07 + 4 0.945132 1.11022e-15 + 5 1.00014 4.12491e-06 + 6 109.47 0.000380253 +---------------- Step 2250000 ----- CPU = 7419.2621 (sec) ---------------- +TotEng = -3276.4266 KinEng = 651.4122 Temp = 300.7366 +PotEng = -3927.8388 E_bond = 0.0719 E_angle = 5.2908 +E_dihed = 1.0738 E_impro = 0.0000 E_vdwl = 749.5850 +E_coul = 14822.6606 E_long = -19506.5210 Press = 245.3642 +Volume = 10873.1745 +SHAKE stats (type/ave/delta) on step 2255000 + 2 1.09019 4.94101e-07 + 4 0.945161 0 + 5 1.00017 6.32468e-06 + 6 109.47 0.000636753 +---------------- Step 2255000 ----- CPU = 7434.5342 (sec) ---------------- +TotEng = -3247.1446 KinEng = 644.8506 Temp = 297.7074 +PotEng = -3891.9952 E_bond = 0.7289 E_angle = 4.9529 +E_dihed = 1.8462 E_impro = 0.0000 E_vdwl = 801.5963 +E_coul = 14812.6436 E_long = -19513.7631 Press = 1584.9650 +Volume = 10854.6088 +SHAKE stats (type/ave/delta) on step 2260000 + 2 1.08991 3.88303e-07 + 4 0.94492 0 + 5 0.999916 3.8758e-06 + 6 109.47 0.000421211 +---------------- Step 2260000 ----- CPU = 7449.9812 (sec) ---------------- +TotEng = -3325.3746 KinEng = 661.0130 Temp = 305.1690 +PotEng = -3986.3876 E_bond = 0.4244 E_angle = 5.0941 +E_dihed = 0.8285 E_impro = 0.0000 E_vdwl = 718.0766 +E_coul = 14803.3513 E_long = -19514.1626 Press = -741.6908 +Volume = 10907.6169 +SHAKE stats (type/ave/delta) on step 2265000 + 2 1.08986 4.253e-07 + 4 0.944876 0 + 5 0.99987 4.77009e-06 + 6 109.47 0.000524697 +---------------- Step 2265000 ----- CPU = 7465.9662 (sec) ---------------- +TotEng = -3338.4854 KinEng = 650.4819 Temp = 300.3072 +PotEng = -3988.9673 E_bond = 1.5520 E_angle = 7.0943 +E_dihed = 1.1238 E_impro = 0.0000 E_vdwl = 775.6668 +E_coul = 14737.9933 E_long = -19512.3975 Press = 139.2486 +Volume = 11056.8253 +SHAKE stats (type/ave/delta) on step 2270000 + 2 1.09001 1.66654e-06 + 4 0.945012 0 + 5 1.00001 6.8688e-06 + 6 109.47 0.000648747 +---------------- Step 2270000 ----- CPU = 7481.7629 (sec) ---------------- +TotEng = -3360.4242 KinEng = 622.6866 Temp = 287.4749 +PotEng = -3983.1108 E_bond = 0.1782 E_angle = 1.8026 +E_dihed = 0.2492 E_impro = 0.0000 E_vdwl = 748.9086 +E_coul = 14777.2247 E_long = -19511.4742 Press = -376.7132 +Volume = 11040.4986 +SHAKE stats (type/ave/delta) on step 2275000 + 2 1.09001 1.03796e-06 + 4 0.945004 0 + 5 1.00001 7.01964e-06 + 6 109.47 0.000550738 +---------------- Step 2275000 ----- CPU = 7497.4068 (sec) ---------------- +TotEng = -3355.9305 KinEng = 642.0885 Temp = 296.4322 +PotEng = -3998.0191 E_bond = 0.0052 E_angle = 5.6306 +E_dihed = 1.0987 E_impro = 0.0000 E_vdwl = 716.1626 +E_coul = 14787.1068 E_long = -19508.0229 Press = -817.4756 +Volume = 10730.2180 +SHAKE stats (type/ave/delta) on step 2280000 + 2 1.09016 6.67235e-07 + 4 0.945135 0 + 5 1.00015 8.05339e-06 + 6 109.47 0.000592295 +---------------- Step 2280000 ----- CPU = 7514.5220 (sec) ---------------- +TotEng = -3371.7446 KinEng = 634.5977 Temp = 292.9739 +PotEng = -4006.3423 E_bond = 0.3685 E_angle = 2.3983 +E_dihed = 0.6073 E_impro = 0.0000 E_vdwl = 771.7948 +E_coul = 14733.7925 E_long = -19515.3036 Press = -244.0570 +Volume = 11043.9117 +SHAKE stats (type/ave/delta) on step 2285000 + 2 1.08993 9.34874e-08 + 4 0.944943 0 + 5 0.999941 4.82679e-06 + 6 109.47 0.000380374 +---------------- Step 2285000 ----- CPU = 7531.8304 (sec) ---------------- +TotEng = -3364.9087 KinEng = 633.3223 Temp = 292.3851 +PotEng = -3998.2310 E_bond = 0.1269 E_angle = 1.9440 +E_dihed = 0.2225 E_impro = 0.0000 E_vdwl = 747.0193 +E_coul = 14766.7998 E_long = -19514.3434 Press = -73.7784 +Volume = 10795.4490 +SHAKE stats (type/ave/delta) on step 2290000 + 2 1.09009 1.83658e-06 + 4 0.945076 0 + 5 1.00008 1.11802e-05 + 6 109.47 0.000954322 +---------------- Step 2290000 ----- CPU = 7548.9648 (sec) ---------------- +TotEng = -3349.3813 KinEng = 662.5040 Temp = 305.8574 +PotEng = -4011.8853 E_bond = 1.1707 E_angle = 3.0034 +E_dihed = 0.1200 E_impro = 0.0000 E_vdwl = 782.5981 +E_coul = 14711.9635 E_long = -19510.7410 Press = 369.8092 +Volume = 10895.7838 +SHAKE stats (type/ave/delta) on step 2295000 + 2 1.09016 4.03449e-07 + 4 0.945138 0 + 5 1.00015 5.34165e-06 + 6 109.47 0.000509314 +---------------- Step 2295000 ----- CPU = 7566.1587 (sec) ---------------- +TotEng = -3347.8769 KinEng = 656.1158 Temp = 302.9081 +PotEng = -4003.9927 E_bond = 0.6896 E_angle = 3.1834 +E_dihed = 0.4284 E_impro = 0.0000 E_vdwl = 757.1483 +E_coul = 14744.4697 E_long = -19509.9120 Press = -123.9757 +Volume = 10971.0925 +SHAKE stats (type/ave/delta) on step 2300000 + 2 1.08993 3.99973e-07 + 4 0.944937 0 + 5 0.999934 4.18436e-06 + 6 109.47 0.000426241 +---------------- Step 2300000 ----- CPU = 7583.0467 (sec) ---------------- +TotEng = -3258.6601 KinEng = 715.1087 Temp = 330.1433 +PotEng = -3973.7688 E_bond = 0.7860 E_angle = 4.3374 +E_dihed = 0.9335 E_impro = 0.0000 E_vdwl = 762.7554 +E_coul = 14768.3578 E_long = -19510.9389 Press = 163.2607 +Volume = 10944.2745 +SHAKE stats (type/ave/delta) on step 2305000 + 2 1.09006 7.99548e-07 + 4 0.945053 0 + 5 1.00006 4.43166e-06 + 6 109.47 0.000400429 +---------------- Step 2305000 ----- CPU = 7599.8556 (sec) ---------------- +TotEng = -3376.3841 KinEng = 645.7423 Temp = 298.1190 +PotEng = -4022.1264 E_bond = 0.6590 E_angle = 3.8933 +E_dihed = 0.2024 E_impro = 0.0000 E_vdwl = 782.5538 +E_coul = 14702.2251 E_long = -19511.6600 Press = -68.1785 +Volume = 11003.9890 +SHAKE stats (type/ave/delta) on step 2310000 + 2 1.08992 1.90703e-06 + 4 0.944931 0 + 5 0.999929 7.02564e-06 + 6 109.47 0.00066118 +---------------- Step 2310000 ----- CPU = 7616.6957 (sec) ---------------- +TotEng = -3395.0170 KinEng = 634.7641 Temp = 293.0507 +PotEng = -4029.7810 E_bond = 0.3918 E_angle = 3.3302 +E_dihed = 1.0799 E_impro = 0.0000 E_vdwl = 803.0415 +E_coul = 14673.2661 E_long = -19510.8905 Press = 625.2607 +Volume = 10931.4526 +SHAKE stats (type/ave/delta) on step 2315000 + 2 1.08983 1.7098e-06 + 4 0.944854 0 + 5 0.999846 8.71044e-06 + 6 109.47 0.00060087 +---------------- Step 2315000 ----- CPU = 7633.5183 (sec) ---------------- +TotEng = -3288.6717 KinEng = 651.4103 Temp = 300.7358 +PotEng = -3940.0820 E_bond = 0.1354 E_angle = 2.9324 +E_dihed = 0.2195 E_impro = 0.0000 E_vdwl = 802.1006 +E_coul = 14761.7652 E_long = -19507.2352 Press = 1202.4123 +Volume = 10911.4436 +SHAKE stats (type/ave/delta) on step 2320000 + 2 1.0899 9.5974e-07 + 4 0.944913 0 + 5 0.999911 8.25306e-06 + 6 109.47 0.000696874 +---------------- Step 2320000 ----- CPU = 7650.4130 (sec) ---------------- +TotEng = -3333.9011 KinEng = 627.1221 Temp = 289.5227 +PotEng = -3961.0233 E_bond = 0.0152 E_angle = 3.2017 +E_dihed = 0.3468 E_impro = 0.0000 E_vdwl = 696.5600 +E_coul = 14852.2860 E_long = -19513.4330 Press = -942.5840 +Volume = 10886.4456 +SHAKE stats (type/ave/delta) on step 2325000 + 2 1.08994 2.88023e-06 + 4 0.944948 0 + 5 0.999946 9.34567e-06 + 6 109.47 0.000890166 +---------------- Step 2325000 ----- CPU = 7668.1443 (sec) ---------------- +TotEng = -3319.2002 KinEng = 662.3341 Temp = 305.7789 +PotEng = -3981.5343 E_bond = 0.1689 E_angle = 3.0691 +E_dihed = 0.1042 E_impro = 0.0000 E_vdwl = 727.2639 +E_coul = 14797.4693 E_long = -19509.6097 Press = -574.2034 +Volume = 10960.1550 +SHAKE stats (type/ave/delta) on step 2330000 + 2 1.0899 9.67982e-07 + 4 0.944914 0 + 5 0.99991 3.7771e-06 + 6 109.47 0.000463426 +---------------- Step 2330000 ----- CPU = 7684.8062 (sec) ---------------- +TotEng = -3311.4102 KinEng = 668.3098 Temp = 308.5377 +PotEng = -3979.7200 E_bond = 0.5338 E_angle = 2.1320 +E_dihed = 0.2971 E_impro = 0.0000 E_vdwl = 714.3440 +E_coul = 14813.4114 E_long = -19510.4382 Press = -859.7667 +Volume = 10960.1718 +SHAKE stats (type/ave/delta) on step 2335000 + 2 1.09005 1.49745e-06 + 4 0.945046 0 + 5 1.00005 5.07988e-06 + 6 109.47 0.00058337 +---------------- Step 2335000 ----- CPU = 7702.1635 (sec) ---------------- +TotEng = -3319.6309 KinEng = 662.2824 Temp = 305.7551 +PotEng = -3981.9134 E_bond = 1.2236 E_angle = 2.8155 +E_dihed = 0.6398 E_impro = 0.0000 E_vdwl = 732.6696 +E_coul = 14790.5061 E_long = -19509.7680 Press = -69.2268 +Volume = 10700.9555 +SHAKE stats (type/ave/delta) on step 2340000 + 2 1.09003 3.67633e-07 + 4 0.945029 0 + 5 1.00003 3.88224e-06 + 6 109.47 0.000348713 +---------------- Step 2340000 ----- CPU = 7718.8170 (sec) ---------------- +TotEng = -3339.6482 KinEng = 642.5144 Temp = 296.6288 +PotEng = -3982.1626 E_bond = 0.5664 E_angle = 1.2656 +E_dihed = 0.6237 E_impro = 0.0000 E_vdwl = 730.5593 +E_coul = 14794.1572 E_long = -19509.3348 Press = -581.6387 +Volume = 11036.8374 +SHAKE stats (type/ave/delta) on step 2345000 + 2 1.09005 2.43892e-07 + 4 0.945046 0 + 5 1.00005 3.82813e-06 + 6 109.47 0.000410002 +---------------- Step 2345000 ----- CPU = 7735.7562 (sec) ---------------- +TotEng = -3305.0263 KinEng = 675.9810 Temp = 312.0793 +PotEng = -3981.0073 E_bond = 0.1118 E_angle = 3.4403 +E_dihed = 1.3019 E_impro = 0.0000 E_vdwl = 744.5216 +E_coul = 14782.5429 E_long = -19512.9258 Press = -272.0008 +Volume = 11057.3587 +SHAKE stats (type/ave/delta) on step 2350000 + 2 1.09008 4.61678e-07 + 4 0.945073 0 + 5 1.00008 3.84904e-06 + 6 109.47 0.000350841 +---------------- Step 2350000 ----- CPU = 7751.9559 (sec) ---------------- +TotEng = -3348.9015 KinEng = 634.9372 Temp = 293.1306 +PotEng = -3983.8387 E_bond = 1.5754 E_angle = 4.5247 +E_dihed = 0.0634 E_impro = 0.0000 E_vdwl = 739.0015 +E_coul = 14783.4789 E_long = -19512.4824 Press = -2.0180 +Volume = 10765.0999 +SHAKE stats (type/ave/delta) on step 2355000 + 2 1.09016 4.44161e-07 + 4 0.94514 0 + 5 1.00015 3.77968e-06 + 6 109.47 0.000426588 +---------------- Step 2355000 ----- CPU = 7768.3135 (sec) ---------------- +TotEng = -3307.5319 KinEng = 661.8702 Temp = 305.5648 +PotEng = -3969.4022 E_bond = 1.0023 E_angle = 3.9520 +E_dihed = 1.7594 E_impro = 0.0000 E_vdwl = 747.0020 +E_coul = 14788.3130 E_long = -19511.4308 Press = -333.1660 +Volume = 11012.9498 +SHAKE stats (type/ave/delta) on step 2360000 + 2 1.09004 4.01336e-06 + 4 0.945039 0 + 5 1.00004 9.59861e-06 + 6 109.47 0.0010319 +---------------- Step 2360000 ----- CPU = 7784.8278 (sec) ---------------- +TotEng = -3379.0886 KinEng = 636.2612 Temp = 293.7419 +PotEng = -4015.3498 E_bond = 0.4076 E_angle = 6.8003 +E_dihed = 0.3277 E_impro = 0.0000 E_vdwl = 782.4524 +E_coul = 14705.8947 E_long = -19511.2323 Press = -345.9638 +Volume = 11172.2516 +SHAKE stats (type/ave/delta) on step 2365000 + 2 1.08988 6.67315e-06 + 4 0.944901 0 + 5 0.999893 8.80395e-06 + 6 109.47 0.00102701 +---------------- Step 2365000 ----- CPU = 7801.1893 (sec) ---------------- +TotEng = -3382.2518 KinEng = 643.4949 Temp = 297.0815 +PotEng = -4025.7467 E_bond = 0.4029 E_angle = 4.7562 +E_dihed = 0.4395 E_impro = 0.0000 E_vdwl = 804.6748 +E_coul = 14678.6084 E_long = -19514.6285 Press = 694.4564 +Volume = 10898.2362 +SHAKE stats (type/ave/delta) on step 2370000 + 2 1.08999 8.77792e-07 + 4 0.94499 0 + 5 0.99999 3.47679e-06 + 6 109.47 0.000391494 +---------------- Step 2370000 ----- CPU = 7817.8697 (sec) ---------------- +TotEng = -3349.6036 KinEng = 650.2645 Temp = 300.2068 +PotEng = -3999.8680 E_bond = 0.8405 E_angle = 3.0076 +E_dihed = 0.4050 E_impro = 0.0000 E_vdwl = 790.9808 +E_coul = 14717.8903 E_long = -19512.9922 Press = 482.7137 +Volume = 11036.1177 +SHAKE stats (type/ave/delta) on step 2375000 + 2 1.0899 1.50355e-06 + 4 0.944909 0 + 5 0.999905 3.76658e-06 + 6 109.47 0.000383507 +---------------- Step 2375000 ----- CPU = 7834.5548 (sec) ---------------- +TotEng = -3323.4039 KinEng = 659.7949 Temp = 304.6067 +PotEng = -3983.1988 E_bond = 0.7935 E_angle = 3.4385 +E_dihed = 0.1116 E_impro = 0.0000 E_vdwl = 766.9427 +E_coul = 14756.5138 E_long = -19510.9989 Press = 232.2734 +Volume = 11078.9119 +SHAKE stats (type/ave/delta) on step 2380000 + 2 1.08992 7.64164e-07 + 4 0.944928 0 + 5 0.999925 5.78322e-06 + 6 109.47 0.000703636 +---------------- Step 2380000 ----- CPU = 7849.5714 (sec) ---------------- +TotEng = -3388.8570 KinEng = 631.5964 Temp = 291.5883 +PotEng = -4020.4534 E_bond = 0.1151 E_angle = 7.2266 +E_dihed = 0.2337 E_impro = 0.0000 E_vdwl = 810.2263 +E_coul = 14673.2970 E_long = -19511.5521 Press = 571.1572 +Volume = 10921.6045 +SHAKE stats (type/ave/delta) on step 2385000 + 2 1.09002 6.24492e-07 + 4 0.945016 0 + 5 1.00002 4.97756e-06 + 6 109.47 0.000448533 +---------------- Step 2385000 ----- CPU = 7864.7464 (sec) ---------------- +TotEng = -3380.3285 KinEng = 629.1012 Temp = 290.4363 +PotEng = -4009.4297 E_bond = 0.2561 E_angle = 5.9776 +E_dihed = 0.9036 E_impro = 0.0000 E_vdwl = 781.4969 +E_coul = 14716.1986 E_long = -19514.2625 Press = 82.4451 +Volume = 10929.3402 +SHAKE stats (type/ave/delta) on step 2390000 + 2 1.09003 2.14587e-06 + 4 0.945026 0 + 5 1.00003 8.09459e-06 + 6 109.47 0.000694253 +---------------- Step 2390000 ----- CPU = 7880.2377 (sec) ---------------- +TotEng = -3316.0124 KinEng = 672.8948 Temp = 310.6545 +PotEng = -3988.9072 E_bond = 0.1803 E_angle = 5.4365 +E_dihed = 0.2854 E_impro = 0.0000 E_vdwl = 831.9342 +E_coul = 14687.6139 E_long = -19514.3574 Press = 1164.0252 +Volume = 11064.3018 +SHAKE stats (type/ave/delta) on step 2395000 + 2 1.0899 2.21582e-07 + 4 0.944916 0 + 5 0.999912 4.3312e-06 + 6 109.47 0.000350865 +---------------- Step 2395000 ----- CPU = 7895.4394 (sec) ---------------- +TotEng = -3372.4318 KinEng = 632.2362 Temp = 291.8837 +PotEng = -4004.6680 E_bond = 0.3651 E_angle = 3.2349 +E_dihed = 1.1200 E_impro = 0.0000 E_vdwl = 749.5128 +E_coul = 14751.6928 E_long = -19510.5937 Press = -859.8524 +Volume = 11286.3160 +SHAKE stats (type/ave/delta) on step 2400000 + 2 1.09006 1.63263e-06 + 4 0.945049 0 + 5 1.00005 6.99652e-06 + 6 109.47 0.000551527 +---------------- Step 2400000 ----- CPU = 7911.1693 (sec) ---------------- +TotEng = -3432.7804 KinEng = 614.3235 Temp = 283.6139 +PotEng = -4047.1039 E_bond = 2.3070 E_angle = 2.1689 +E_dihed = 0.4588 E_impro = 0.0000 E_vdwl = 737.9489 +E_coul = 14721.4518 E_long = -19511.4393 Press = -725.3280 +Volume = 10965.0593 +SHAKE stats (type/ave/delta) on step 2405000 + 2 1.08992 1.67244e-06 + 4 0.944934 0 + 5 0.999932 1.04096e-05 + 6 109.47 0.000904696 +---------------- Step 2405000 ----- CPU = 7928.0180 (sec) ---------------- +TotEng = -3348.6223 KinEng = 656.9904 Temp = 303.3119 +PotEng = -4005.6127 E_bond = 0.4604 E_angle = 4.8098 +E_dihed = 0.4553 E_impro = 0.0000 E_vdwl = 749.7900 +E_coul = 14751.6442 E_long = -19512.7725 Press = -333.2014 +Volume = 10917.7040 +SHAKE stats (type/ave/delta) on step 2410000 + 2 1.08993 1.49739e-06 + 4 0.944937 0 + 5 0.999934 5.9177e-06 + 6 109.47 0.00045783 +---------------- Step 2410000 ----- CPU = 7944.7302 (sec) ---------------- +TotEng = -3362.4090 KinEng = 667.8057 Temp = 308.3050 +PotEng = -4030.2147 E_bond = 1.1105 E_angle = 5.5827 +E_dihed = 0.2283 E_impro = 0.0000 E_vdwl = 747.5708 +E_coul = 14729.0757 E_long = -19513.7828 Press = -270.8462 +Volume = 10827.0818 +SHAKE stats (type/ave/delta) on step 2415000 + 2 1.0901 1.60651e-06 + 4 0.945091 0 + 5 1.0001 1.18409e-05 + 6 109.47 0.000792685 +---------------- Step 2415000 ----- CPU = 7961.4345 (sec) ---------------- +TotEng = -3345.8306 KinEng = 667.5893 Temp = 308.2051 +PotEng = -4013.4199 E_bond = 1.1733 E_angle = 4.3072 +E_dihed = 0.1475 E_impro = 0.0000 E_vdwl = 741.0729 +E_coul = 14752.0192 E_long = -19512.1400 Press = -567.9530 +Volume = 10976.2561 +SHAKE stats (type/ave/delta) on step 2420000 + 2 1.09007 2.63366e-07 + 4 0.945064 0 + 5 1.00007 5.40119e-06 + 6 109.47 0.000357236 +---------------- Step 2420000 ----- CPU = 7978.0479 (sec) ---------------- +TotEng = -3362.1797 KinEng = 645.6956 Temp = 298.0975 +PotEng = -4007.8754 E_bond = 0.0501 E_angle = 3.5793 +E_dihed = 0.4507 E_impro = 0.0000 E_vdwl = 805.0945 +E_coul = 14694.7537 E_long = -19511.8037 Press = 688.3778 +Volume = 10908.3348 +SHAKE stats (type/ave/delta) on step 2425000 + 2 1.09012 9.79231e-08 + 4 0.945108 0 + 5 1.00012 3.3352e-06 + 6 109.47 0.000368694 +---------------- Step 2425000 ----- CPU = 7995.2433 (sec) ---------------- +TotEng = -3366.4605 KinEng = 635.8621 Temp = 293.5577 +PotEng = -4002.3227 E_bond = 0.1061 E_angle = 3.5977 +E_dihed = 1.1273 E_impro = 0.0000 E_vdwl = 786.6073 +E_coul = 14717.1627 E_long = -19510.9237 Press = 284.1108 +Volume = 10882.1481 +SHAKE stats (type/ave/delta) on step 2430000 + 2 1.09004 1.93926e-06 + 4 0.945036 0 + 5 1.00004 6.08662e-06 + 6 109.47 0.000510297 +---------------- Step 2430000 ----- CPU = 8012.6214 (sec) ---------------- +TotEng = -3366.6830 KinEng = 621.4523 Temp = 286.9051 +PotEng = -3988.1353 E_bond = 2.0405 E_angle = 2.6133 +E_dihed = 0.5686 E_impro = 0.0000 E_vdwl = 760.9360 +E_coul = 14757.5671 E_long = -19511.8608 Press = -351.7155 +Volume = 10953.7842 +SHAKE stats (type/ave/delta) on step 2435000 + 2 1.08995 2.68157e-06 + 4 0.944958 0 + 5 0.999957 6.91952e-06 + 6 109.47 0.000832026 +---------------- Step 2435000 ----- CPU = 8029.8833 (sec) ---------------- +TotEng = -3362.9025 KinEng = 655.6318 Temp = 302.6847 +PotEng = -4018.5342 E_bond = 0.3322 E_angle = 4.5969 +E_dihed = 1.8394 E_impro = 0.0000 E_vdwl = 793.6436 +E_coul = 14694.0334 E_long = -19512.9797 Press = 285.5034 +Volume = 10989.7902 +SHAKE stats (type/ave/delta) on step 2440000 + 2 1.08999 1.2868e-06 + 4 0.944989 0 + 5 0.999989 8.02105e-06 + 6 109.47 0.000782924 +---------------- Step 2440000 ----- CPU = 8047.1029 (sec) ---------------- +TotEng = -3319.8497 KinEng = 678.0402 Temp = 313.0299 +PotEng = -3997.8899 E_bond = 0.1328 E_angle = 3.1599 +E_dihed = 0.5884 E_impro = 0.0000 E_vdwl = 791.6143 +E_coul = 14718.5283 E_long = -19511.9135 Press = -17.8912 +Volume = 11245.9545 +SHAKE stats (type/ave/delta) on step 2445000 + 2 1.09001 1.14245e-07 + 4 0.945009 0 + 5 1.00001 3.90532e-06 + 6 109.47 0.00036211 +---------------- Step 2445000 ----- CPU = 8064.3811 (sec) ---------------- +TotEng = -3390.1568 KinEng = 661.4850 Temp = 305.3869 +PotEng = -4051.6418 E_bond = 1.0695 E_angle = 2.2572 +E_dihed = 0.9502 E_impro = 0.0000 E_vdwl = 779.1705 +E_coul = 14676.5827 E_long = -19511.6720 Press = -311.6090 +Volume = 10892.4263 +SHAKE stats (type/ave/delta) on step 2450000 + 2 1.09005 1.09593e-06 + 4 0.945045 0 + 5 1.00005 5.78459e-06 + 6 109.47 0.00044433 +---------------- Step 2450000 ----- CPU = 8081.5269 (sec) ---------------- +TotEng = -3396.7302 KinEng = 597.1958 Temp = 275.7066 +PotEng = -3993.9260 E_bond = 0.2908 E_angle = 4.3531 +E_dihed = 0.9276 E_impro = 0.0000 E_vdwl = 738.7807 +E_coul = 14773.6416 E_long = -19511.9198 Press = -563.0310 +Volume = 11016.0470 +SHAKE stats (type/ave/delta) on step 2455000 + 2 1.09004 4.00279e-06 + 4 0.945033 0 + 5 1.00003 9.21636e-06 + 6 109.47 0.00104712 +---------------- Step 2455000 ----- CPU = 8098.2557 (sec) ---------------- +TotEng = -3376.4176 KinEng = 638.2912 Temp = 294.6791 +PotEng = -4014.7088 E_bond = 0.5810 E_angle = 2.8848 +E_dihed = 1.4788 E_impro = 0.0000 E_vdwl = 800.1760 +E_coul = 14691.3438 E_long = -19511.1732 Press = 316.9603 +Volume = 11124.1550 +SHAKE stats (type/ave/delta) on step 2460000 + 2 1.09008 1.94579e-06 + 4 0.945069 0 + 5 1.00007 9.13087e-06 + 6 109.47 0.000666893 +---------------- Step 2460000 ----- CPU = 8115.2080 (sec) ---------------- +TotEng = -3370.9639 KinEng = 637.6678 Temp = 294.3913 +PotEng = -4008.6316 E_bond = 0.2638 E_angle = 3.3350 +E_dihed = 0.3125 E_impro = 0.0000 E_vdwl = 774.3136 +E_coul = 14725.1035 E_long = -19511.9600 Press = 117.6711 +Volume = 11059.8670 +SHAKE stats (type/ave/delta) on step 2465000 + 2 1.08991 1.95549e-06 + 4 0.944925 0 + 5 0.999922 1.02331e-05 + 6 109.47 0.00132836 +---------------- Step 2465000 ----- CPU = 8132.3133 (sec) ---------------- +TotEng = -3366.8485 KinEng = 647.0079 Temp = 298.7033 +PotEng = -4013.8564 E_bond = 1.1491 E_angle = 4.0375 +E_dihed = 1.3499 E_impro = 0.0000 E_vdwl = 801.2999 +E_coul = 14690.4133 E_long = -19512.1062 Press = 614.5505 +Volume = 10728.2922 +SHAKE stats (type/ave/delta) on step 2470000 + 2 1.08995 1.44445e-06 + 4 0.944952 0 + 5 0.99995 7.35068e-06 + 6 109.47 0.000682224 +---------------- Step 2470000 ----- CPU = 8149.4243 (sec) ---------------- +TotEng = -3375.8772 KinEng = 623.0154 Temp = 287.6267 +PotEng = -3998.8926 E_bond = 0.2181 E_angle = 2.7979 +E_dihed = 0.7096 E_impro = 0.0000 E_vdwl = 731.9710 +E_coul = 14777.9898 E_long = -19512.5788 Press = -566.8376 +Volume = 10738.6902 +SHAKE stats (type/ave/delta) on step 2475000 + 2 1.08989 3.74968e-07 + 4 0.944909 0 + 5 0.999904 4.47089e-06 + 6 109.47 0.000383876 +---------------- Step 2475000 ----- CPU = 8166.5004 (sec) ---------------- +TotEng = -3292.9305 KinEng = 684.7539 Temp = 316.1295 +PotEng = -3977.6843 E_bond = 0.0105 E_angle = 6.7287 +E_dihed = 1.3178 E_impro = 0.0000 E_vdwl = 780.7382 +E_coul = 14747.1056 E_long = -19513.5851 Press = 727.4152 +Volume = 10784.7593 +SHAKE stats (type/ave/delta) on step 2480000 + 2 1.08998 3.73106e-07 + 4 0.944986 0 + 5 0.999986 4.70214e-06 + 6 109.47 0.000383575 +---------------- Step 2480000 ----- CPU = 8183.1388 (sec) ---------------- +TotEng = -3350.4274 KinEng = 652.5035 Temp = 301.2405 +PotEng = -4002.9309 E_bond = 1.9015 E_angle = 3.0163 +E_dihed = 0.2524 E_impro = 0.0000 E_vdwl = 767.5293 +E_coul = 14738.9808 E_long = -19514.6112 Press = -395.6791 +Volume = 11248.6992 +SHAKE stats (type/ave/delta) on step 2485000 + 2 1.09004 3.71562e-06 + 4 0.945038 0 + 5 1.00004 1.23622e-05 + 6 109.47 0.00105067 +---------------- Step 2485000 ----- CPU = 8199.9814 (sec) ---------------- +TotEng = -3380.5684 KinEng = 649.2651 Temp = 299.7454 +PotEng = -4029.8335 E_bond = 0.0238 E_angle = 8.2512 +E_dihed = 0.3770 E_impro = 0.0000 E_vdwl = 782.0012 +E_coul = 14689.0086 E_long = -19509.4954 Press = 408.8764 +Volume = 10606.7760 +SHAKE stats (type/ave/delta) on step 2490000 + 2 1.09003 1.64952e-06 + 4 0.94503 0 + 5 1.00003 4.7441e-06 + 6 109.47 0.000412265 +---------------- Step 2490000 ----- CPU = 8216.6657 (sec) ---------------- +TotEng = -3341.5162 KinEng = 635.5155 Temp = 293.3976 +PotEng = -3977.0317 E_bond = 1.2544 E_angle = 2.9422 +E_dihed = 0.8958 E_impro = 0.0000 E_vdwl = 731.7283 +E_coul = 14798.2964 E_long = -19512.1489 Press = -576.9018 +Volume = 11011.1773 +SHAKE stats (type/ave/delta) on step 2495000 + 2 1.09002 4.36315e-07 + 4 0.945014 0 + 5 1.00002 3.59312e-06 + 6 109.47 0.000376437 +---------------- Step 2495000 ----- CPU = 8233.7625 (sec) ---------------- +TotEng = -3334.9487 KinEng = 628.4278 Temp = 290.1255 +PotEng = -3963.3764 E_bond = 0.2841 E_angle = 7.7271 +E_dihed = 0.8288 E_impro = 0.0000 E_vdwl = 769.7780 +E_coul = 14768.5726 E_long = -19510.5671 Press = -260.7552 +Volume = 11198.0001 +SHAKE stats (type/ave/delta) on step 2500000 + 2 1.09009 2.55328e-07 + 4 0.945075 0 + 5 1.00008 3.89337e-06 + 6 109.47 0.000390604 +---------------- Step 2500000 ----- CPU = 8250.4717 (sec) ---------------- +TotEng = -3343.5390 KinEng = 654.0969 Temp = 301.9761 +PotEng = -3997.6359 E_bond = 0.6641 E_angle = 2.7762 +E_dihed = 0.4874 E_impro = 0.0000 E_vdwl = 740.9643 +E_coul = 14767.2750 E_long = -19509.8030 Press = -367.9831 +Volume = 10840.7313 +Loop time of 8250.47 on 6 procs for 2500000 steps with 1090 atoms -Pair time (%) = 3609.53 (52.4856) -Bond time (%) = 9.29917 (0.135218) -Kspce time (%) = 1266.11 (18.4103) -Neigh time (%) = 491.846 (7.15186) -Comm time (%) = 638.23 (9.28041) -Outpt time (%) = 0.227575 (0.00330914) -Other time (%) = 861.941 (12.5334) +Pair time (%) = 4671.19 (56.6173) +Bond time (%) = 13.5745 (0.16453) +Kspce time (%) = 1265.29 (15.336) +Neigh time (%) = 689.069 (8.35188) +Comm time (%) = 581.819 (7.05194) +Outpt time (%) = 0.104042 (0.00126105) +Other time (%) = 1029.42 (12.4771) -FFT time (% of Kspce) = 170.286 (13.4496) -FFT Gflps 3d (1d only) = 3.78239 53.1502 +Nlocal: 181.667 ave 196 max 170 min +Histogram: 1 1 1 0 0 1 1 0 0 1 +Nghost: 4924.67 ave 4990 max 4854 min +Histogram: 1 1 0 0 0 1 1 1 0 1 +Neighs: 66098.7 ave 70380 max 62265 min +Histogram: 1 0 1 1 1 0 0 0 1 1 -Nlocal: 136.25 ave 146 max 125 min -Histogram: 2 0 1 0 1 0 1 0 0 3 -Nghost: 4178 ave 4297 max 4069 min -Histogram: 2 0 0 1 0 3 0 0 1 1 -Neighs: 49252.6 ave 54792 max 44129 min -Histogram: 1 0 0 3 0 2 1 0 0 1 - -Total # of neighbors = 394021 -Ave neighs/atom = 361.487 +Total # of neighbors = 396592 +Ave neighs/atom = 363.846 Ave special neighs/atom = 2.05872 -Neighbor list builds = 206293 -Dangerous builds = 33155 +Neighbor list builds = 206217 +Dangerous builds = 32815 write_restart restart.*.lmp PPPM initialization ... - G vector (1/distance) = 0.267677 + G vector (1/distance) = 0.26783 grid = 12 12 12 stencil order = 5 - estimated absolute RMS force accuracy = 0.0259077 - estimated relative force accuracy = 7.80203e-05 + estimated absolute RMS force accuracy = 0.0257669 + estimated relative force accuracy = 7.75963e-05 using double precision FFTs - 3d grid and FFT values/proc = 2197 288 + 3d grid and FFT values/proc = 2717 288 write_data data.*.lmp PPPM initialization ... - G vector (1/distance) = 0.267677 + G vector (1/distance) = 0.26783 grid = 12 12 12 stencil order = 5 - estimated absolute RMS force accuracy = 0.0259077 - estimated relative force accuracy = 7.80203e-05 + estimated absolute RMS force accuracy = 0.0257669 + estimated relative force accuracy = 7.75963e-05 using double precision FFTs - 3d grid and FFT values/proc = 2197 288 + 3d grid and FFT values/proc = 2717 288 diff --git a/examples/USER/fep/CC-CO/fdti10/fdti10.lmp b/examples/USER/fep/CC-CO/fdti10/fdti10.lmp index bb99cd5bea..ed0cb2974c 100644 --- a/examples/USER/fep/CC-CO/fdti10/fdti10.lmp +++ b/examples/USER/fep/CC-CO/fdti10/fdti10.lmp @@ -1,22 +1,22 @@ # Time-averaged data for fix fFEP # TimeStep c_cFEP[1] c_cFEP[2] -125000 0.0627079 0.900432 -250000 0.0574303 0.908483 -375000 0.0448627 0.92783 -500000 0.0354542 0.942565 -625000 0.0262361 0.957186 -750000 0.0191283 0.968602 -875000 0.0143646 0.976313 -1000000 0.0119458 0.980266 -1125000 0.0101314 0.983245 -1250000 0.00746224 0.987643 -1375000 0.00571069 0.990536 -1500000 0.00391978 0.9935 -1625000 0.00247309 0.995906 -1750000 0.00100795 0.998349 -1875000 -0.000337302 1.0006 -2000000 -0.00185 1.00313 -2125000 -0.00317507 1.00536 -2250000 -0.00454804 1.00768 -2375000 -0.00589512 1.00995 -2500000 -0.00702757 1.01187 +125000 0.0632017 0.899723 +250000 0.0561376 0.910429 +375000 0.0471384 0.924277 +500000 0.0349153 0.943416 +625000 0.0244399 0.960071 +750000 0.019451 0.968073 +875000 0.0134728 0.977767 +1000000 0.011723 0.980628 +1125000 0.00945656 0.984351 +1250000 0.00790634 0.986905 +1375000 0.00564311 0.990642 +1500000 0.00376572 0.993753 +1625000 0.00238483 0.996053 +1750000 0.00085649 0.9986 +1875000 -0.000515888 1.0009 +2000000 -0.00151569 1.00257 +2125000 -0.00325174 1.00549 +2250000 -0.00472612 1.00798 +2375000 -0.00578231 1.00976 +2500000 -0.00729864 1.01233 diff --git a/examples/USER/fep/CC-CO/fdti10/in.fdti10.lmp b/examples/USER/fep/CC-CO/fdti10/in.fdti10.lmp index 568b55a861..13d710b507 100644 --- a/examples/USER/fep/CC-CO/fdti10/in.fdti10.lmp +++ b/examples/USER/fep/CC-CO/fdti10/in.fdti10.lmp @@ -67,7 +67,7 @@ neighbor 2.0 bin timestep 2.0 -# velocity all create ${temp} 12345 +velocity all create ${temp} 12345 thermo_style multi thermo ${nprint} diff --git a/examples/USER/fep/CC-CO/fdti10/log.lammps b/examples/USER/fep/CC-CO/fdti10/log.lammps index c53f414112..bc6b821e3b 100644 --- a/examples/USER/fep/CC-CO/fdti10/log.lammps +++ b/examples/USER/fep/CC-CO/fdti10/log.lammps @@ -1,4 +1,4 @@ -LAMMPS (11 Nov 2013) +LAMMPS (12 Apr 2014) # created by fftool units real @@ -11,14 +11,21 @@ dihedral_style opls special_bonds lj/coul 0.0 0.0 0.5 read_data data.1.lmp - 1 = max bonds/atom - 10 = max angles/atom - 12 = max dihedrals/atom orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438) - 2 by 2 by 2 MPI processor grid + 1 by 2 by 3 MPI processor grid + reading atoms ... 1090 atoms + scanning bonds ... + 1 = max bonds/atom + scanning angles ... + 10 = max angles/atom + scanning dihedrals ... + 12 = max dihedrals/atom + reading bonds ... 729 bonds + reading angles ... 377 angles + reading dihedrals ... 16 dihedrals 5 = max # of 1-2 neighbors 4 = max # of 1-3 neighbors @@ -82,7 +89,8 @@ neighbor 2.0 bin timestep 2.0 -# velocity all create ${temp} 12345 +velocity all create ${temp} 12345 +velocity all create 300 12345 thermo_style multi thermo ${nprint} @@ -109,594 +117,591 @@ PPPM initialization ... estimated absolute RMS force accuracy = 0.0169285 estimated relative force accuracy = 5.09797e-05 using double precision FFTs - 3d grid and FFT values/proc = 2744 512 + 3d grid and FFT values/proc = 3696 675 SHAKE stats (type/ave/delta) on step 0 2 1.09 4.99625e-06 4 0.945001 0 5 1 1.58341e-05 6 109.47 0.0012593 -Memory usage per processor = 9.53747 Mbytes +Memory usage per processor = 8.7571 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -266.5942 KinEng = 0.0000 Temp = 0.0000 +TotEng = 707.2365 KinEng = 973.8306 Temp = 449.5872 PotEng = -266.5942 E_bond = 0.0000 E_angle = 0.3094 E_dihed = 0.0001 E_impro = 0.0000 E_vdwl = -192.3381 -E_coul = 19401.7505 E_long = -19476.3160 Press = 407.3990 +E_coul = 19401.7505 E_long = -19476.3160 Press = 2836.9382 Volume = 19438.0383 SHAKE stats (type/ave/delta) on step 5000 - 2 1.08998 1.55203e-07 - 4 0.944979 0 - 5 0.999978 4.89533e-06 - 6 109.47 0.000421376 ----------------- Step 5000 ----- CPU = 12.9245 (sec) ---------------- -TotEng = -3383.4942 KinEng = 634.9394 Temp = 293.1317 -PotEng = -4018.4336 E_bond = 0.0365 E_angle = 3.5699 -E_dihed = 0.7006 E_impro = 0.0000 E_vdwl = 748.4963 -E_coul = 14906.7004 E_long = -19677.9374 Press = -406.3960 -Volume = 11087.1286 + 2 1.09004 1.14114e-07 + 4 0.945034 0 + 5 1.00004 4.56853e-06 + 6 109.47 0.000374186 +---------------- Step 5000 ----- CPU = 16.7965 (sec) ---------------- +TotEng = -3370.5433 KinEng = 681.7651 Temp = 314.7496 +PotEng = -4052.3083 E_bond = 0.0580 E_angle = 1.9392 +E_dihed = 0.9375 E_impro = 0.0000 E_vdwl = 774.2160 +E_coul = 14848.6798 E_long = -19678.1389 Press = 238.7204 +Volume = 10912.0286 SHAKE stats (type/ave/delta) on step 10000 - 2 1.09003 1.53239e-06 - 4 0.945028 0 - 5 1.00003 5.36239e-06 - 6 109.47 0.000435909 ----------------- Step 10000 ----- CPU = 26.3317 (sec) ---------------- -TotEng = -3345.7009 KinEng = 642.2332 Temp = 296.4990 -PotEng = -3987.9341 E_bond = 0.6767 E_angle = 4.4609 -E_dihed = 0.2467 E_impro = 0.0000 E_vdwl = 799.8138 -E_coul = 14887.3334 E_long = -19680.4656 Press = 552.5857 -Volume = 11122.4632 + 2 1.09001 1.37824e-06 + 4 0.945008 0 + 5 1.00001 5.50137e-06 + 6 109.47 0.000541084 +---------------- Step 10000 ----- CPU = 34.2396 (sec) ---------------- +TotEng = -3353.6198 KinEng = 665.2337 Temp = 307.1176 +PotEng = -4018.8535 E_bond = 0.7572 E_angle = 2.1829 +E_dihed = 2.4095 E_impro = 0.0000 E_vdwl = 795.8629 +E_coul = 14859.5486 E_long = -19679.6146 Press = 877.3928 +Volume = 10808.1035 SHAKE stats (type/ave/delta) on step 15000 - 2 1.09013 6.02464e-07 - 4 0.945114 0 - 5 1.00012 6.10861e-06 - 6 109.47 0.000626799 ----------------- Step 15000 ----- CPU = 40.6035 (sec) ---------------- -TotEng = -3382.4670 KinEng = 647.2520 Temp = 298.8160 -PotEng = -4029.7190 E_bond = 0.0095 E_angle = 3.0781 -E_dihed = 0.3451 E_impro = 0.0000 E_vdwl = 699.4619 -E_coul = 14946.7340 E_long = -19679.3476 Press = -1383.0799 -Volume = 11017.9983 + 2 1.09004 2.04066e-06 + 4 0.945034 0 + 5 1.00004 7.55143e-06 + 6 109.47 0.00056449 +---------------- Step 15000 ----- CPU = 51.7257 (sec) ---------------- +TotEng = -3370.0796 KinEng = 658.0987 Temp = 303.8236 +PotEng = -4028.1784 E_bond = 0.3944 E_angle = 1.5020 +E_dihed = 0.2649 E_impro = 0.0000 E_vdwl = 766.9618 +E_coul = 14881.9880 E_long = -19679.2895 Press = 167.1445 +Volume = 10924.5987 SHAKE stats (type/ave/delta) on step 20000 - 2 1.08996 6.9901e-07 - 4 0.944969 0 - 5 0.999968 5.19639e-06 - 6 109.47 0.000464438 ----------------- Step 20000 ----- CPU = 54.5168 (sec) ---------------- -TotEng = -3340.1098 KinEng = 653.7106 Temp = 301.7978 -PotEng = -3993.8204 E_bond = 0.5980 E_angle = 3.4706 -E_dihed = 0.6126 E_impro = 0.0000 E_vdwl = 761.2447 -E_coul = 14918.6014 E_long = -19678.3477 Press = 103.8673 -Volume = 10905.2641 + 2 1.08997 1.17664e-07 + 4 0.944976 0 + 5 0.999976 4.90604e-06 + 6 109.47 0.000396653 +---------------- Step 20000 ----- CPU = 69.3604 (sec) ---------------- +TotEng = -3401.0695 KinEng = 623.3932 Temp = 287.8011 +PotEng = -4024.4627 E_bond = 0.2185 E_angle = 3.5054 +E_dihed = 0.0830 E_impro = 0.0000 E_vdwl = 748.2341 +E_coul = 14902.0667 E_long = -19678.5704 Press = -524.4047 +Volume = 11134.1884 SHAKE stats (type/ave/delta) on step 25000 - 2 1.08999 8.31898e-07 - 4 0.944994 0 - 5 0.999995 5.24414e-06 - 6 109.47 0.000505141 ----------------- Step 25000 ----- CPU = 68.6490 (sec) ---------------- -TotEng = -3426.4304 KinEng = 606.3649 Temp = 279.9397 -PotEng = -4032.7954 E_bond = 0.0443 E_angle = 5.5551 -E_dihed = 0.5483 E_impro = 0.0000 E_vdwl = 727.2570 -E_coul = 14914.7425 E_long = -19680.9425 Press = -784.4818 -Volume = 10858.5036 -SHAKE stats (type/ave/delta) on step 30000 - 2 1.0901 1.15058e-06 - 4 0.945085 0 - 5 1.00009 9.92902e-06 - 6 109.47 0.000580593 ----------------- Step 30000 ----- CPU = 82.4860 (sec) ---------------- -TotEng = -3381.5229 KinEng = 645.5075 Temp = 298.0106 -PotEng = -4027.0303 E_bond = 1.0147 E_angle = 4.5064 -E_dihed = 0.7444 E_impro = 0.0000 E_vdwl = 731.0098 -E_coul = 14916.9920 E_long = -19681.2976 Press = -1326.4168 -Volume = 11257.3218 -SHAKE stats (type/ave/delta) on step 35000 - 2 1.08993 3.95473e-07 - 4 0.944942 1.66533e-15 - 5 0.999939 4.14112e-06 - 6 109.47 0.000451673 ----------------- Step 35000 ----- CPU = 96.5788 (sec) ---------------- -TotEng = -3409.2922 KinEng = 649.3395 Temp = 299.7797 -PotEng = -4058.6317 E_bond = 0.7021 E_angle = 2.6661 -E_dihed = 1.2541 E_impro = 0.0000 E_vdwl = 792.3219 -E_coul = 14825.9423 E_long = -19681.5182 Press = 100.5285 -Volume = 10906.6112 -SHAKE stats (type/ave/delta) on step 40000 - 2 1.08995 1.6058e-06 - 4 0.944957 0 - 5 0.999956 1.07313e-05 - 6 109.47 0.00115931 ----------------- Step 40000 ----- CPU = 111.9595 (sec) ---------------- -TotEng = -3441.9406 KinEng = 642.0275 Temp = 296.4040 -PotEng = -4083.9681 E_bond = 0.6100 E_angle = 3.0456 -E_dihed = 0.7014 E_impro = 0.0000 E_vdwl = 792.6662 -E_coul = 14801.0926 E_long = -19682.0840 Press = 118.3098 -Volume = 10963.8694 -SHAKE stats (type/ave/delta) on step 45000 - 2 1.08998 1.04599e-06 - 4 0.944986 0 - 5 0.999986 5.35186e-06 - 6 109.47 0.000627756 ----------------- Step 45000 ----- CPU = 127.1454 (sec) ---------------- -TotEng = -3356.3747 KinEng = 623.6826 Temp = 287.9348 -PotEng = -3980.0573 E_bond = 0.3499 E_angle = 4.3720 -E_dihed = 0.9749 E_impro = 0.0000 E_vdwl = 778.6759 -E_coul = 14913.3521 E_long = -19677.7821 Press = 125.1045 -Volume = 11142.7284 -SHAKE stats (type/ave/delta) on step 50000 - 2 1.08996 9.49036e-07 - 4 0.944964 0 - 5 0.999963 4.65203e-06 - 6 109.47 0.000428836 ----------------- Step 50000 ----- CPU = 142.4550 (sec) ---------------- -TotEng = -3415.6154 KinEng = 642.8721 Temp = 296.7939 -PotEng = -4058.4874 E_bond = 0.4910 E_angle = 3.3165 -E_dihed = 1.1549 E_impro = 0.0000 E_vdwl = 787.4621 -E_coul = 14827.4355 E_long = -19678.3475 Press = 85.2153 -Volume = 10850.9887 -SHAKE stats (type/ave/delta) on step 55000 - 2 1.09014 2.6851e-06 - 4 0.945122 0 - 5 1.00013 8.49848e-06 - 6 109.47 0.000741435 ----------------- Step 55000 ----- CPU = 157.8968 (sec) ---------------- -TotEng = -3357.3893 KinEng = 684.0642 Temp = 315.8110 -PotEng = -4041.4534 E_bond = 0.4871 E_angle = 3.7468 -E_dihed = 0.0439 E_impro = 0.0000 E_vdwl = 750.0611 -E_coul = 14882.0813 E_long = -19677.8737 Press = -363.1159 -Volume = 11019.5048 -SHAKE stats (type/ave/delta) on step 60000 - 2 1.0901 3.53394e-07 - 4 0.945086 0 - 5 1.00009 5.60606e-06 - 6 109.47 0.000348753 ----------------- Step 60000 ----- CPU = 172.2523 (sec) ---------------- -TotEng = -3383.9519 KinEng = 626.2951 Temp = 289.1409 -PotEng = -4010.2471 E_bond = 0.1148 E_angle = 3.5210 -E_dihed = 1.6876 E_impro = 0.0000 E_vdwl = 756.3407 -E_coul = 14909.3413 E_long = -19681.2525 Press = -476.4276 -Volume = 11203.8238 -SHAKE stats (type/ave/delta) on step 65000 - 2 1.09004 1.91312e-07 - 4 0.945031 0 - 5 1.00003 3.90185e-06 - 6 109.47 0.000373418 ----------------- Step 65000 ----- CPU = 186.7661 (sec) ---------------- -TotEng = -3356.8472 KinEng = 648.8496 Temp = 299.5536 -PotEng = -4005.6968 E_bond = 0.3377 E_angle = 4.0560 -E_dihed = 0.3289 E_impro = 0.0000 E_vdwl = 645.4054 -E_coul = 15022.9356 E_long = -19678.7603 Press = -2539.1267 -Volume = 11255.0718 -SHAKE stats (type/ave/delta) on step 70000 - 2 1.09003 2.44728e-07 - 4 0.945027 0 - 5 1.00003 3.86439e-06 - 6 109.47 0.000372428 ----------------- Step 70000 ----- CPU = 200.7933 (sec) ---------------- -TotEng = -3363.2180 KinEng = 642.0859 Temp = 296.4310 -PotEng = -4005.3040 E_bond = 0.0973 E_angle = 5.9860 -E_dihed = 3.4479 E_impro = 0.0000 E_vdwl = 767.4301 -E_coul = 14894.4859 E_long = -19676.7511 Press = 227.0095 -Volume = 10768.9279 -SHAKE stats (type/ave/delta) on step 75000 - 2 1.08992 3.81983e-06 - 4 0.944928 0 - 5 0.999925 8.58495e-06 - 6 109.47 0.000927398 ----------------- Step 75000 ----- CPU = 215.0684 (sec) ---------------- -TotEng = -3335.4314 KinEng = 655.6464 Temp = 302.6914 -PotEng = -3991.0778 E_bond = 1.3033 E_angle = 2.6595 -E_dihed = 3.1758 E_impro = 0.0000 E_vdwl = 764.1239 -E_coul = 14919.5029 E_long = -19681.8432 Press = 35.7110 -Volume = 11091.0593 -SHAKE stats (type/ave/delta) on step 80000 - 2 1.09 3.71654e-07 - 4 0.945001 0 - 5 1 4.7633e-06 - 6 109.47 0.00047909 ----------------- Step 80000 ----- CPU = 229.1391 (sec) ---------------- -TotEng = -3416.4359 KinEng = 631.4332 Temp = 291.5129 -PotEng = -4047.8691 E_bond = 0.3253 E_angle = 5.1730 -E_dihed = 3.0343 E_impro = 0.0000 E_vdwl = 789.9565 -E_coul = 14832.7447 E_long = -19679.1029 Press = 159.5114 -Volume = 10967.2255 -SHAKE stats (type/ave/delta) on step 85000 - 2 1.09003 9.89465e-07 - 4 0.945024 0 - 5 1.00003 1.18475e-05 - 6 109.47 0.000665894 ----------------- Step 85000 ----- CPU = 243.2996 (sec) ---------------- -TotEng = -3324.8249 KinEng = 650.8993 Temp = 300.4999 -PotEng = -3975.7243 E_bond = 0.0711 E_angle = 2.4652 -E_dihed = 0.2260 E_impro = 0.0000 E_vdwl = 715.4945 -E_coul = 14983.0746 E_long = -19677.0556 Press = -774.7945 -Volume = 11070.6600 -SHAKE stats (type/ave/delta) on step 90000 - 2 1.09002 1.89812e-06 - 4 0.945017 0 - 5 1.00002 9.78569e-06 - 6 109.47 0.000775207 ----------------- Step 90000 ----- CPU = 257.7765 (sec) ---------------- -TotEng = -3328.6386 KinEng = 651.6756 Temp = 300.8582 -PotEng = -3980.3142 E_bond = 1.2369 E_angle = 5.4758 -E_dihed = 1.0874 E_impro = 0.0000 E_vdwl = 741.1274 -E_coul = 14949.8713 E_long = -19679.1130 Press = -474.6910 -Volume = 11173.9158 -SHAKE stats (type/ave/delta) on step 95000 - 2 1.08993 1.01037e-06 - 4 0.944943 0 - 5 0.999941 4.12993e-06 - 6 109.47 0.000378564 ----------------- Step 95000 ----- CPU = 272.2812 (sec) ---------------- -TotEng = -3354.4992 KinEng = 636.4184 Temp = 293.8145 -PotEng = -3990.9176 E_bond = 0.2295 E_angle = 4.3092 -E_dihed = 0.6261 E_impro = 0.0000 E_vdwl = 759.3081 -E_coul = 14922.1164 E_long = -19677.5069 Press = 23.1500 -Volume = 11102.5199 -SHAKE stats (type/ave/delta) on step 100000 - 2 1.08996 2.69869e-06 - 4 0.944969 0 - 5 0.999967 6.19999e-06 - 6 109.47 0.000807005 ----------------- Step 100000 ----- CPU = 286.5174 (sec) ---------------- -TotEng = -3407.8985 KinEng = 653.2829 Temp = 301.6003 -PotEng = -4061.1814 E_bond = 0.5919 E_angle = 1.3075 -E_dihed = 0.4663 E_impro = 0.0000 E_vdwl = 797.0183 -E_coul = 14817.1160 E_long = -19677.6815 Press = -42.8806 -Volume = 11094.0219 -SHAKE stats (type/ave/delta) on step 105000 - 2 1.08998 8.74042e-07 - 4 0.944982 0 - 5 0.999982 6.15791e-06 - 6 109.47 0.000847402 ----------------- Step 105000 ----- CPU = 300.5746 (sec) ---------------- -TotEng = -3365.7763 KinEng = 685.8710 Temp = 316.6452 -PotEng = -4051.6473 E_bond = 0.7228 E_angle = 2.1779 -E_dihed = 0.6094 E_impro = 0.0000 E_vdwl = 716.2686 -E_coul = 14906.4240 E_long = -19677.8501 Press = -942.5434 -Volume = 10853.0242 -SHAKE stats (type/ave/delta) on step 110000 - 2 1.09003 1.37498e-07 - 4 0.945026 0 - 5 1.00003 5.19846e-06 - 6 109.47 0.000427973 ----------------- Step 110000 ----- CPU = 315.2843 (sec) ---------------- -TotEng = -3363.3757 KinEng = 654.3297 Temp = 302.0836 -PotEng = -4017.7054 E_bond = 0.6988 E_angle = 3.1840 -E_dihed = 0.8508 E_impro = 0.0000 E_vdwl = 759.2326 -E_coul = 14896.4248 E_long = -19678.0964 Press = 416.6138 -Volume = 10738.0970 -SHAKE stats (type/ave/delta) on step 115000 - 2 1.09007 1.60335e-07 + 2 1.09007 3.25829e-07 4 0.945061 0 - 5 1.00007 4.13026e-06 - 6 109.47 0.00038945 ----------------- Step 115000 ----- CPU = 329.6086 (sec) ---------------- -TotEng = -3383.5328 KinEng = 651.6622 Temp = 300.8521 -PotEng = -4035.1950 E_bond = 0.5874 E_angle = 2.3192 -E_dihed = 0.3735 E_impro = 0.0000 E_vdwl = 729.8080 -E_coul = 14912.1713 E_long = -19680.4545 Press = -928.7459 -Volume = 10905.4019 -SHAKE stats (type/ave/delta) on step 120000 - 2 1.08997 8.95503e-07 - 4 0.944977 0 - 5 0.999975 1.38503e-05 - 6 109.47 0.00117007 ----------------- Step 120000 ----- CPU = 343.9886 (sec) ---------------- -TotEng = -3380.9735 KinEng = 655.3416 Temp = 302.5507 -PotEng = -4036.3151 E_bond = 0.2960 E_angle = 3.7196 -E_dihed = 0.5207 E_impro = 0.0000 E_vdwl = 750.6556 -E_coul = 14888.7315 E_long = -19680.2385 Press = -84.2341 -Volume = 10786.7825 -SHAKE stats (type/ave/delta) on step 125000 - 2 1.08998 3.10787e-06 - 4 0.944982 0 - 5 0.999981 7.34713e-06 - 6 109.47 0.000847571 ----------------- Step 125000 ----- CPU = 358.2533 (sec) ---------------- -TotEng = -3369.4514 KinEng = 636.2912 Temp = 293.7558 -PotEng = -4005.7426 E_bond = 0.1293 E_angle = 2.7580 -E_dihed = 2.4297 E_impro = 0.0000 E_vdwl = 668.9000 -E_coul = 14998.8122 E_long = -19678.7717 Press = -1556.3297 -Volume = 10884.7819 -SHAKE stats (type/ave/delta) on step 130000 - 2 1.08995 8.16011e-07 - 4 0.944953 0 - 5 0.999951 4.59356e-06 - 6 109.47 0.000387853 ----------------- Step 130000 ----- CPU = 372.8696 (sec) ---------------- -TotEng = -3373.4490 KinEng = 646.7780 Temp = 298.5972 -PotEng = -4020.2269 E_bond = 0.5119 E_angle = 5.0554 -E_dihed = 0.1824 E_impro = 0.0000 E_vdwl = 745.1593 -E_coul = 14909.1371 E_long = -19680.2730 Press = -354.8904 -Volume = 10951.0953 -SHAKE stats (type/ave/delta) on step 135000 - 2 1.09 8.324e-07 - 4 0.945004 0 - 5 1.00001 6.53817e-06 - 6 109.47 0.000558569 ----------------- Step 135000 ----- CPU = 386.7446 (sec) ---------------- -TotEng = -3353.8140 KinEng = 664.5625 Temp = 306.8077 -PotEng = -4018.3765 E_bond = 0.7660 E_angle = 3.1594 -E_dihed = 0.2996 E_impro = 0.0000 E_vdwl = 757.3730 -E_coul = 14900.6812 E_long = -19680.6558 Press = -115.4601 -Volume = 11019.0300 -SHAKE stats (type/ave/delta) on step 140000 - 2 1.08998 2.29382e-06 - 4 0.944983 0 - 5 0.99998 1.07487e-05 - 6 109.47 0.00108401 ----------------- Step 140000 ----- CPU = 400.5114 (sec) ---------------- -TotEng = -3428.3138 KinEng = 621.2678 Temp = 286.8199 -PotEng = -4049.5816 E_bond = 0.1545 E_angle = 4.0557 -E_dihed = 0.5333 E_impro = 0.0000 E_vdwl = 752.0103 -E_coul = 14871.9442 E_long = -19678.2796 Press = -722.5086 -Volume = 10949.9358 -SHAKE stats (type/ave/delta) on step 145000 - 2 1.0901 2.15412e-06 - 4 0.945084 0 - 5 1.00009 8.23928e-06 - 6 109.47 0.000921595 ----------------- Step 145000 ----- CPU = 415.8463 (sec) ---------------- -TotEng = -3359.1642 KinEng = 689.5253 Temp = 318.3323 -PotEng = -4048.6896 E_bond = 0.6114 E_angle = 3.0332 -E_dihed = 1.8910 E_impro = 0.0000 E_vdwl = 786.2349 -E_coul = 14838.5748 E_long = -19679.0349 Press = 415.6178 -Volume = 10855.0146 -SHAKE stats (type/ave/delta) on step 150000 - 2 1.09003 3.08646e-08 - 4 0.945026 0 - 5 1.00003 4.22364e-06 - 6 109.47 0.000405806 ----------------- Step 150000 ----- CPU = 431.2879 (sec) ---------------- -TotEng = -3332.5566 KinEng = 642.5280 Temp = 296.6351 -PotEng = -3975.0846 E_bond = 1.5319 E_angle = 2.8552 -E_dihed = 0.9809 E_impro = 0.0000 E_vdwl = 762.6124 -E_coul = 14934.4192 E_long = -19677.4842 Press = -98.9194 -Volume = 11123.1999 -SHAKE stats (type/ave/delta) on step 155000 - 2 1.09009 3.74587e-07 - 4 0.945081 0 - 5 1.00009 3.64235e-06 - 6 109.47 0.000386165 ----------------- Step 155000 ----- CPU = 446.3391 (sec) ---------------- -TotEng = -3351.1842 KinEng = 631.9904 Temp = 291.7702 -PotEng = -3983.1745 E_bond = 0.1450 E_angle = 3.8426 -E_dihed = 0.0890 E_impro = 0.0000 E_vdwl = 690.2539 -E_coul = 15000.6630 E_long = -19678.1680 Press = -1525.6814 -Volume = 11209.4694 -SHAKE stats (type/ave/delta) on step 160000 - 2 1.09005 1.30301e-07 - 4 0.945042 0 - 5 1.00005 3.50886e-06 - 6 109.47 0.000386808 ----------------- Step 160000 ----- CPU = 461.6794 (sec) ---------------- -TotEng = -3440.7720 KinEng = 642.0461 Temp = 296.4126 -PotEng = -4082.8181 E_bond = 0.4474 E_angle = 2.1156 -E_dihed = 1.8646 E_impro = 0.0000 E_vdwl = 754.3036 -E_coul = 14837.5928 E_long = -19679.1422 Press = -703.4855 -Volume = 10935.9455 -SHAKE stats (type/ave/delta) on step 165000 - 2 1.09 6.286e-07 - 4 0.944996 0 - 5 0.999997 4.41364e-06 - 6 109.47 0.000441925 ----------------- Step 165000 ----- CPU = 476.7652 (sec) ---------------- -TotEng = -3356.2795 KinEng = 674.1373 Temp = 311.2281 -PotEng = -4030.4168 E_bond = 0.0818 E_angle = 3.3754 -E_dihed = 1.1743 E_impro = 0.0000 E_vdwl = 711.1698 -E_coul = 14933.9306 E_long = -19680.1487 Press = -1118.6753 -Volume = 11049.4873 -SHAKE stats (type/ave/delta) on step 170000 - 2 1.09012 2.77502e-07 - 4 0.945105 0 - 5 1.00011 5.15431e-06 - 6 109.47 0.000565915 ----------------- Step 170000 ----- CPU = 492.1787 (sec) ---------------- -TotEng = -3396.4684 KinEng = 665.8754 Temp = 307.4138 -PotEng = -4062.3438 E_bond = 0.5387 E_angle = 3.1391 -E_dihed = 0.9322 E_impro = 0.0000 E_vdwl = 756.4380 -E_coul = 14857.0337 E_long = -19680.4256 Press = -271.9184 -Volume = 10743.2519 -SHAKE stats (type/ave/delta) on step 175000 - 2 1.09003 5.17568e-08 - 4 0.945026 0 - 5 1.00003 3.66288e-06 - 6 109.47 0.000362397 ----------------- Step 175000 ----- CPU = 507.1876 (sec) ---------------- -TotEng = -3391.3794 KinEng = 645.6030 Temp = 298.0547 -PotEng = -4036.9824 E_bond = 0.0028 E_angle = 4.6009 -E_dihed = 0.9944 E_impro = 0.0000 E_vdwl = 806.7407 -E_coul = 14827.8601 E_long = -19677.1814 Press = 273.9029 -Volume = 11084.1139 -SHAKE stats (type/ave/delta) on step 180000 - 2 1.08997 2.8721e-06 - 4 0.944971 0 - 5 0.99997 7.38388e-06 - 6 109.47 0.000489442 ----------------- Step 180000 ----- CPU = 521.7998 (sec) ---------------- -TotEng = -3329.9114 KinEng = 653.7465 Temp = 301.8143 -PotEng = -3983.6579 E_bond = 0.0783 E_angle = 6.6601 -E_dihed = 0.4770 E_impro = 0.0000 E_vdwl = 804.0053 -E_coul = 14886.4372 E_long = -19681.3158 Press = 973.1971 -Volume = 11041.9579 -SHAKE stats (type/ave/delta) on step 185000 - 2 1.08995 7.28164e-08 - 4 0.944954 0 - 5 0.999952 3.38367e-06 - 6 109.47 0.000352372 ----------------- Step 185000 ----- CPU = 536.3430 (sec) ---------------- -TotEng = -3355.8276 KinEng = 674.4826 Temp = 311.3875 -PotEng = -4030.3102 E_bond = 0.4199 E_angle = 2.3574 -E_dihed = 1.3389 E_impro = 0.0000 E_vdwl = 729.1354 -E_coul = 14914.8119 E_long = -19678.3737 Press = -995.3305 -Volume = 11076.5593 -SHAKE stats (type/ave/delta) on step 190000 - 2 1.09005 6.65106e-07 - 4 0.945041 0 - 5 1.00004 3.76429e-06 - 6 109.47 0.000438155 ----------------- Step 190000 ----- CPU = 551.2673 (sec) ---------------- -TotEng = -3339.0775 KinEng = 645.9362 Temp = 298.2085 -PotEng = -3985.0136 E_bond = 0.4332 E_angle = 3.1787 -E_dihed = 0.9845 E_impro = 0.0000 E_vdwl = 777.8181 -E_coul = 14910.7862 E_long = -19678.2143 Press = 66.0964 -Volume = 11273.4654 -SHAKE stats (type/ave/delta) on step 195000 - 2 1.08996 2.80305e-06 - 4 0.944968 0 - 5 0.999963 8.56073e-06 - 6 109.47 0.00082838 ----------------- Step 195000 ----- CPU = 566.3213 (sec) ---------------- -TotEng = -3387.1399 KinEng = 666.3194 Temp = 307.6188 -PotEng = -4053.4593 E_bond = 0.1115 E_angle = 1.0849 -E_dihed = 0.2124 E_impro = 0.0000 E_vdwl = 798.8129 -E_coul = 14826.6105 E_long = -19680.2915 Press = 224.6686 -Volume = 11243.8597 -SHAKE stats (type/ave/delta) on step 200000 - 2 1.09001 1.35736e-06 - 4 0.945011 0 - 5 1.00001 7.92906e-06 - 6 109.47 0.000933979 ----------------- Step 200000 ----- CPU = 580.9235 (sec) ---------------- -TotEng = -3433.0555 KinEng = 631.5647 Temp = 291.5737 -PotEng = -4064.6202 E_bond = 0.1694 E_angle = 2.4534 -E_dihed = 0.6320 E_impro = 0.0000 E_vdwl = 804.6686 -E_coul = 14808.1739 E_long = -19680.7175 Press = 829.2505 -Volume = 10772.3533 -SHAKE stats (type/ave/delta) on step 205000 - 2 1.09004 4.95236e-07 - 4 0.945032 0 - 5 1.00003 8.23323e-06 - 6 109.47 0.000719926 ----------------- Step 205000 ----- CPU = 595.0675 (sec) ---------------- -TotEng = -3439.2830 KinEng = 626.8711 Temp = 289.4068 -PotEng = -4066.1541 E_bond = 0.0296 E_angle = 4.4253 -E_dihed = 1.1884 E_impro = 0.0000 E_vdwl = 838.6441 -E_coul = 14769.0435 E_long = -19679.4852 Press = 1031.5383 -Volume = 10815.9396 -SHAKE stats (type/ave/delta) on step 210000 - 2 1.0901 2.05255e-06 - 4 0.945083 0 - 5 1.00009 1.12125e-05 - 6 109.47 0.000824847 ----------------- Step 210000 ----- CPU = 609.9986 (sec) ---------------- -TotEng = -3390.9580 KinEng = 631.6046 Temp = 291.5921 -PotEng = -4022.5626 E_bond = 0.6420 E_angle = 3.6699 -E_dihed = 0.5165 E_impro = 0.0000 E_vdwl = 758.6786 -E_coul = 14895.5597 E_long = -19681.6292 Press = 261.1855 -Volume = 10730.0826 -SHAKE stats (type/ave/delta) on step 215000 - 2 1.08997 1.6424e-06 - 4 0.944975 0 - 5 0.999974 8.56398e-06 - 6 109.47 0.000732608 ----------------- Step 215000 ----- CPU = 625.2369 (sec) ---------------- -TotEng = -3383.1870 KinEng = 655.2191 Temp = 302.4941 -PotEng = -4038.4060 E_bond = 0.0620 E_angle = 4.4597 -E_dihed = 1.7680 E_impro = 0.0000 E_vdwl = 754.3890 -E_coul = 14879.8273 E_long = -19678.9120 Press = -665.2820 -Volume = 11082.4818 -SHAKE stats (type/ave/delta) on step 220000 - 2 1.08993 8.80966e-07 - 4 0.944939 0 - 5 0.999937 4.77706e-06 - 6 109.47 0.000435857 ----------------- Step 220000 ----- CPU = 640.1594 (sec) ---------------- -TotEng = -3356.1662 KinEng = 635.8580 Temp = 293.5558 -PotEng = -3992.0242 E_bond = 0.7689 E_angle = 4.0505 -E_dihed = 1.9175 E_impro = 0.0000 E_vdwl = 782.2375 -E_coul = 14898.0181 E_long = -19679.0168 Press = 288.1932 -Volume = 11020.7562 -SHAKE stats (type/ave/delta) on step 225000 - 2 1.09009 2.88498e-06 - 4 0.945076 0 - 5 1.00008 6.20242e-06 - 6 109.47 0.000474936 ----------------- Step 225000 ----- CPU = 654.4137 (sec) ---------------- -TotEng = -3440.7994 KinEng = 621.6358 Temp = 286.9898 -PotEng = -4062.4352 E_bond = 0.4699 E_angle = 3.2153 -E_dihed = 0.9888 E_impro = 0.0000 E_vdwl = 800.3717 -E_coul = 14809.2381 E_long = -19676.7190 Press = -40.3301 -Volume = 11055.9053 -SHAKE stats (type/ave/delta) on step 230000 - 2 1.08988 1.62322e-06 - 4 0.94489 2.22045e-15 - 5 0.999888 8.95643e-06 - 6 109.47 0.00059277 ----------------- Step 230000 ----- CPU = 668.6969 (sec) ---------------- -TotEng = -3376.0627 KinEng = 641.5215 Temp = 296.1704 -PotEng = -4017.5841 E_bond = 0.1276 E_angle = 5.2405 -E_dihed = 0.6545 E_impro = 0.0000 E_vdwl = 772.5837 -E_coul = 14883.4306 E_long = -19679.6210 Press = 177.3963 -Volume = 10980.5292 -SHAKE stats (type/ave/delta) on step 235000 - 2 1.08991 3.6746e-07 - 4 0.944923 0 - 5 0.999919 4.75079e-06 - 6 109.47 0.000430776 ----------------- Step 235000 ----- CPU = 682.7554 (sec) ---------------- -TotEng = -3431.0029 KinEng = 610.7259 Temp = 281.9531 -PotEng = -4041.7288 E_bond = 0.1899 E_angle = 4.2212 -E_dihed = 0.8757 E_impro = 0.0000 E_vdwl = 776.9338 -E_coul = 14852.3562 E_long = -19676.3056 Press = -40.2067 -Volume = 11081.1167 -SHAKE stats (type/ave/delta) on step 240000 - 2 1.09015 4.02571e-07 - 4 0.945127 0 - 5 1.00014 3.54539e-06 - 6 109.47 0.000386386 ----------------- Step 240000 ----- CPU = 696.9173 (sec) ---------------- -TotEng = -3375.4465 KinEng = 622.6389 Temp = 287.4529 -PotEng = -3998.0854 E_bond = 0.5580 E_angle = 6.9829 -E_dihed = 0.1721 E_impro = 0.0000 E_vdwl = 713.0188 -E_coul = 14960.9231 E_long = -19679.7403 Press = -979.9562 -Volume = 11055.1224 -SHAKE stats (type/ave/delta) on step 245000 - 2 1.08996 7.06768e-07 - 4 0.944966 2.77556e-15 - 5 0.999965 4.87377e-06 - 6 109.47 0.000518435 ----------------- Step 245000 ----- CPU = 710.9800 (sec) ---------------- -TotEng = -3324.5074 KinEng = 681.9648 Temp = 314.8418 -PotEng = -4006.4723 E_bond = 0.0479 E_angle = 6.1789 -E_dihed = 0.7839 E_impro = 0.0000 E_vdwl = 780.2518 -E_coul = 14881.9400 E_long = -19675.6748 Press = 496.9570 -Volume = 10996.2184 -SHAKE stats (type/ave/delta) on step 250000 - 2 1.09006 2.35655e-06 + 5 1.00007 5.56446e-06 + 6 109.47 0.000403311 +---------------- Step 25000 ----- CPU = 86.8277 (sec) ---------------- +TotEng = -3330.5598 KinEng = 657.7085 Temp = 303.6434 +PotEng = -3988.2683 E_bond = 0.1684 E_angle = 1.5001 +E_dihed = 0.7703 E_impro = 0.0000 E_vdwl = 758.2467 +E_coul = 14930.0586 E_long = -19679.0123 Press = 235.5551 +Volume = 10909.6977 +SHAKE stats (type/ave/delta) on step 30000 + 2 1.09005 5.07508e-07 + 4 0.945047 0 + 5 1.00005 6.3311e-06 + 6 109.47 0.000580825 +---------------- Step 30000 ----- CPU = 104.2263 (sec) ---------------- +TotEng = -3361.2586 KinEng = 685.7544 Temp = 316.5913 +PotEng = -4047.0129 E_bond = 1.1723 E_angle = 2.7444 +E_dihed = 0.9695 E_impro = 0.0000 E_vdwl = 722.3287 +E_coul = 14903.8865 E_long = -19678.1144 Press = -771.0808 +Volume = 10977.6640 +SHAKE stats (type/ave/delta) on step 35000 + 2 1.08995 3.077e-06 + 4 0.944951 0 + 5 0.99995 1.92791e-05 + 6 109.47 0.00167988 +---------------- Step 35000 ----- CPU = 121.6945 (sec) ---------------- +TotEng = -3405.6938 KinEng = 676.9836 Temp = 312.5421 +PotEng = -4082.6774 E_bond = 0.3970 E_angle = 3.6982 +E_dihed = 0.1596 E_impro = 0.0000 E_vdwl = 770.8501 +E_coul = 14818.3915 E_long = -19676.1738 Press = -565.7203 +Volume = 11128.4329 +SHAKE stats (type/ave/delta) on step 40000 + 2 1.09005 1.69232e-07 4 0.945045 0 - 5 1.00005 1.34582e-05 - 6 109.47 0.000907491 ----------------- Step 250000 ----- CPU = 725.5616 (sec) ---------------- -TotEng = -3305.7433 KinEng = 679.8964 Temp = 313.8869 -PotEng = -3985.6397 E_bond = 1.1958 E_angle = 3.9793 -E_dihed = 0.1838 E_impro = 0.0000 E_vdwl = 753.2596 -E_coul = 14935.8648 E_long = -19680.1229 Press = 79.6088 -Volume = 10956.8404 -Loop time of 725.562 on 8 procs for 250000 steps with 1090 atoms + 5 1.00005 4.55912e-06 + 6 109.47 0.000448454 +---------------- Step 40000 ----- CPU = 139.1039 (sec) ---------------- +TotEng = -3436.3604 KinEng = 642.0759 Temp = 296.4263 +PotEng = -4078.4362 E_bond = 0.0920 E_angle = 2.5422 +E_dihed = 0.2410 E_impro = 0.0000 E_vdwl = 810.5892 +E_coul = 14786.3204 E_long = -19678.2211 Press = 529.1474 +Volume = 10888.8417 +SHAKE stats (type/ave/delta) on step 45000 + 2 1.08987 3.62556e-06 + 4 0.944885 0 + 5 0.999879 1.17496e-05 + 6 109.47 0.0014101 +---------------- Step 45000 ----- CPU = 156.9204 (sec) ---------------- +TotEng = -3416.3816 KinEng = 635.7347 Temp = 293.4988 +PotEng = -4052.1163 E_bond = 0.2405 E_angle = 3.9894 +E_dihed = 0.7364 E_impro = 0.0000 E_vdwl = 849.6695 +E_coul = 14771.5891 E_long = -19678.3412 Press = 1457.7171 +Volume = 10940.4680 +SHAKE stats (type/ave/delta) on step 50000 + 2 1.08993 1.62991e-06 + 4 0.944937 0 + 5 0.999934 7.55404e-06 + 6 109.47 0.000657302 +---------------- Step 50000 ----- CPU = 174.7221 (sec) ---------------- +TotEng = -3380.3963 KinEng = 659.9989 Temp = 304.7009 +PotEng = -4040.3952 E_bond = 0.4936 E_angle = 5.7515 +E_dihed = 0.1752 E_impro = 0.0000 E_vdwl = 780.9137 +E_coul = 14850.8056 E_long = -19678.5349 Press = 402.7908 +Volume = 10892.6818 +SHAKE stats (type/ave/delta) on step 55000 + 2 1.09001 4.71298e-07 + 4 0.945008 0 + 5 1.00001 5.18491e-06 + 6 109.47 0.000575356 +---------------- Step 55000 ----- CPU = 192.8202 (sec) ---------------- +TotEng = -3326.1940 KinEng = 672.5077 Temp = 310.4758 +PotEng = -3998.7017 E_bond = 0.5501 E_angle = 4.3579 +E_dihed = 0.3021 E_impro = 0.0000 E_vdwl = 771.9676 +E_coul = 14903.2938 E_long = -19679.1731 Press = 516.9554 +Volume = 10822.4659 +SHAKE stats (type/ave/delta) on step 60000 + 2 1.08988 6.17482e-07 + 4 0.944901 0 + 5 0.999894 4.42888e-06 + 6 109.47 0.000491596 +---------------- Step 60000 ----- CPU = 210.0005 (sec) ---------------- +TotEng = -3353.1872 KinEng = 691.6196 Temp = 319.2991 +PotEng = -4044.8068 E_bond = 0.3393 E_angle = 2.3943 +E_dihed = 0.0470 E_impro = 0.0000 E_vdwl = 751.1859 +E_coul = 14879.9458 E_long = -19678.7192 Press = -512.3628 +Volume = 11040.3273 +SHAKE stats (type/ave/delta) on step 65000 + 2 1.09016 1.11793e-06 + 4 0.945139 0 + 5 1.00015 4.97862e-06 + 6 109.47 0.000419115 +---------------- Step 65000 ----- CPU = 227.4557 (sec) ---------------- +TotEng = -3332.8908 KinEng = 661.0783 Temp = 305.1992 +PotEng = -3993.9691 E_bond = 0.7158 E_angle = 4.0135 +E_dihed = 2.1156 E_impro = 0.0000 E_vdwl = 742.7205 +E_coul = 14935.2639 E_long = -19678.7983 Press = 108.9533 +Volume = 10914.8178 +SHAKE stats (type/ave/delta) on step 70000 + 2 1.09002 1.74316e-06 + 4 0.945019 0 + 5 1.00002 6.9477e-06 + 6 109.47 0.00065268 +---------------- Step 70000 ----- CPU = 245.2264 (sec) ---------------- +TotEng = -3392.9056 KinEng = 639.1123 Temp = 295.0582 +PotEng = -4032.0179 E_bond = 1.0680 E_angle = 3.8199 +E_dihed = 0.6039 E_impro = 0.0000 E_vdwl = 742.3744 +E_coul = 14899.8491 E_long = -19679.7331 Press = -537.0674 +Volume = 10970.0037 +SHAKE stats (type/ave/delta) on step 75000 + 2 1.08997 1.45274e-06 + 4 0.944974 0 + 5 0.999973 6.99604e-06 + 6 109.47 0.000769632 +---------------- Step 75000 ----- CPU = 263.2085 (sec) ---------------- +TotEng = -3410.2013 KinEng = 647.9139 Temp = 299.1216 +PotEng = -4058.1152 E_bond = 0.4350 E_angle = 5.3221 +E_dihed = 0.5104 E_impro = 0.0000 E_vdwl = 737.2997 +E_coul = 14878.4904 E_long = -19680.1728 Press = -914.2473 +Volume = 10870.3732 +SHAKE stats (type/ave/delta) on step 80000 + 2 1.09023 9.66104e-07 + 4 0.945201 0 + 5 1.00021 4.42375e-06 + 6 109.47 0.000500809 +---------------- Step 80000 ----- CPU = 281.2899 (sec) ---------------- +TotEng = -3346.0921 KinEng = 640.5121 Temp = 295.7044 +PotEng = -3986.6043 E_bond = 0.1080 E_angle = 3.9074 +E_dihed = 0.0696 E_impro = 0.0000 E_vdwl = 792.1240 +E_coul = 14896.8474 E_long = -19679.6607 Press = 580.8765 +Volume = 11142.0237 +SHAKE stats (type/ave/delta) on step 85000 + 2 1.09001 1.50957e-06 + 4 0.94501 0 + 5 1.00001 7.61529e-06 + 6 109.47 0.000574453 +---------------- Step 85000 ----- CPU = 299.0042 (sec) ---------------- +TotEng = -3369.6487 KinEng = 653.3392 Temp = 301.6263 +PotEng = -4022.9878 E_bond = 0.0231 E_angle = 3.9558 +E_dihed = 0.6488 E_impro = 0.0000 E_vdwl = 793.7442 +E_coul = 14859.8728 E_long = -19681.2325 Press = 265.3427 +Volume = 11073.3519 +SHAKE stats (type/ave/delta) on step 90000 + 2 1.08993 1.1874e-06 + 4 0.944938 0 + 5 0.999935 9.454e-06 + 6 109.47 0.00108997 +---------------- Step 90000 ----- CPU = 316.6406 (sec) ---------------- +TotEng = -3387.0203 KinEng = 643.0867 Temp = 296.8930 +PotEng = -4030.1070 E_bond = 0.6538 E_angle = 2.8844 +E_dihed = 0.0780 E_impro = 0.0000 E_vdwl = 782.1617 +E_coul = 14862.0302 E_long = -19677.9150 Press = 394.3187 +Volume = 10851.2465 +SHAKE stats (type/ave/delta) on step 95000 + 2 1.09019 3.65275e-06 + 4 0.945162 0 + 5 1.00017 1.24164e-05 + 6 109.47 0.00108946 +---------------- Step 95000 ----- CPU = 334.2679 (sec) ---------------- +TotEng = -3405.3808 KinEng = 621.7656 Temp = 287.0497 +PotEng = -4027.1463 E_bond = 0.7041 E_angle = 4.0469 +E_dihed = 1.0214 E_impro = 0.0000 E_vdwl = 699.5093 +E_coul = 14945.7400 E_long = -19678.1680 Press = -1640.3518 +Volume = 11098.4795 +SHAKE stats (type/ave/delta) on step 100000 + 2 1.09002 2.87564e-06 + 4 0.945019 0 + 5 1.00002 1.06407e-05 + 6 109.47 0.000741985 +---------------- Step 100000 ----- CPU = 352.1467 (sec) ---------------- +TotEng = -3317.6701 KinEng = 662.3375 Temp = 305.7805 +PotEng = -3980.0076 E_bond = 0.3498 E_angle = 5.3440 +E_dihed = 1.3028 E_impro = 0.0000 E_vdwl = 771.6363 +E_coul = 14919.0201 E_long = -19677.6607 Press = 204.1576 +Volume = 11213.7083 +SHAKE stats (type/ave/delta) on step 105000 + 2 1.08988 6.8305e-07 + 4 0.944898 0 + 5 0.999893 3.89379e-06 + 6 109.47 0.000430874 +---------------- Step 105000 ----- CPU = 369.9646 (sec) ---------------- +TotEng = -3400.9329 KinEng = 679.2503 Temp = 313.5886 +PotEng = -4080.1832 E_bond = 0.0554 E_angle = 2.9049 +E_dihed = 0.6487 E_impro = 0.0000 E_vdwl = 753.6910 +E_coul = 14842.7393 E_long = -19680.2224 Press = -424.5376 +Volume = 10823.8496 +SHAKE stats (type/ave/delta) on step 110000 + 2 1.08991 6.42315e-07 + 4 0.944923 0 + 5 0.99992 5.1481e-06 + 6 109.47 0.000387394 +---------------- Step 110000 ----- CPU = 387.3826 (sec) ---------------- +TotEng = -3415.5543 KinEng = 659.2765 Temp = 304.3674 +PotEng = -4074.8308 E_bond = 0.3955 E_angle = 4.4507 +E_dihed = 1.0002 E_impro = 0.0000 E_vdwl = 793.0155 +E_coul = 14805.8938 E_long = -19679.5865 Press = 522.8773 +Volume = 10733.2968 +SHAKE stats (type/ave/delta) on step 115000 + 2 1.08994 1.62461e-06 + 4 0.944949 0 + 5 0.999948 3.99798e-06 + 6 109.47 0.000382443 +---------------- Step 115000 ----- CPU = 404.6908 (sec) ---------------- +TotEng = -3365.4275 KinEng = 659.1566 Temp = 304.3120 +PotEng = -4024.5841 E_bond = 0.8271 E_angle = 5.1121 +E_dihed = 0.2809 E_impro = 0.0000 E_vdwl = 724.2248 +E_coul = 14925.4846 E_long = -19680.5137 Press = -230.9639 +Volume = 10667.8894 +SHAKE stats (type/ave/delta) on step 120000 + 2 1.0899 2.41089e-06 + 4 0.94491 0 + 5 0.999904 6.1217e-06 + 6 109.47 0.000575643 +---------------- Step 120000 ----- CPU = 422.2592 (sec) ---------------- +TotEng = -3333.5945 KinEng = 641.7605 Temp = 296.2808 +PotEng = -3975.3550 E_bond = 0.3130 E_angle = 3.5134 +E_dihed = 0.2318 E_impro = 0.0000 E_vdwl = 768.4836 +E_coul = 14931.2606 E_long = -19679.1574 Press = 2.5714 +Volume = 11284.7739 +SHAKE stats (type/ave/delta) on step 125000 + 2 1.08994 9.26425e-07 + 4 0.944952 0 + 5 0.99995 4.24635e-06 + 6 109.47 0.000452096 +---------------- Step 125000 ----- CPU = 439.8492 (sec) ---------------- +TotEng = -3398.8582 KinEng = 649.1728 Temp = 299.7028 +PotEng = -4048.0310 E_bond = 0.4903 E_angle = 2.6877 +E_dihed = 1.9020 E_impro = 0.0000 E_vdwl = 783.9751 +E_coul = 14842.0943 E_long = -19679.1804 Press = 124.3555 +Volume = 10975.4799 +SHAKE stats (type/ave/delta) on step 130000 + 2 1.09009 1.3303e-06 + 4 0.94508 0 + 5 1.00008 7.41383e-06 + 6 109.47 0.000628994 +---------------- Step 130000 ----- CPU = 457.8737 (sec) ---------------- +TotEng = -3361.5977 KinEng = 663.2104 Temp = 306.1835 +PotEng = -4024.8081 E_bond = 0.0522 E_angle = 1.5357 +E_dihed = 0.1103 E_impro = 0.0000 E_vdwl = 767.8264 +E_coul = 14887.1415 E_long = -19681.4741 Press = -95.8835 +Volume = 11162.2650 +SHAKE stats (type/ave/delta) on step 135000 + 2 1.09004 1.36592e-06 + 4 0.945032 0 + 5 1.00004 5.89874e-06 + 6 109.47 0.000616657 +---------------- Step 135000 ----- CPU = 475.3260 (sec) ---------------- +TotEng = -3353.7720 KinEng = 701.5467 Temp = 323.8822 +PotEng = -4055.3187 E_bond = 0.3483 E_angle = 6.2627 +E_dihed = 0.1317 E_impro = 0.0000 E_vdwl = 793.0862 +E_coul = 14824.8835 E_long = -19680.0311 Press = 299.8792 +Volume = 10889.3448 +SHAKE stats (type/ave/delta) on step 140000 + 2 1.08998 3.57472e-07 + 4 0.944984 0 + 5 0.999984 4.62048e-06 + 6 109.47 0.0004024 +---------------- Step 140000 ----- CPU = 493.5585 (sec) ---------------- +TotEng = -3376.9494 KinEng = 665.6295 Temp = 307.3003 +PotEng = -4042.5789 E_bond = 1.7326 E_angle = 5.6703 +E_dihed = 0.3621 E_impro = 0.0000 E_vdwl = 748.2435 +E_coul = 14881.0767 E_long = -19679.6641 Press = -894.2090 +Volume = 11081.5091 +SHAKE stats (type/ave/delta) on step 145000 + 2 1.09001 1.83552e-07 + 4 0.945005 0 + 5 1.00001 4.21105e-06 + 6 109.47 0.000379035 +---------------- Step 145000 ----- CPU = 511.4521 (sec) ---------------- +TotEng = -3444.2276 KinEng = 617.4227 Temp = 285.0448 +PotEng = -4061.6503 E_bond = 0.1431 E_angle = 4.2950 +E_dihed = 2.2080 E_impro = 0.0000 E_vdwl = 737.6653 +E_coul = 14872.9891 E_long = -19678.9508 Press = -1116.4856 +Volume = 11039.2753 +SHAKE stats (type/ave/delta) on step 150000 + 2 1.08994 1.62933e-06 + 4 0.944945 0 + 5 0.999941 5.20956e-06 + 6 109.47 0.000515707 +---------------- Step 150000 ----- CPU = 529.3121 (sec) ---------------- +TotEng = -3357.0067 KinEng = 667.0218 Temp = 307.9431 +PotEng = -4024.0285 E_bond = 0.7096 E_angle = 2.1300 +E_dihed = 0.9500 E_impro = 0.0000 E_vdwl = 774.3203 +E_coul = 14875.2029 E_long = -19677.3413 Press = -152.7906 +Volume = 11168.3433 +SHAKE stats (type/ave/delta) on step 155000 + 2 1.09 3.46282e-06 + 4 0.945002 0 + 5 1 1.19795e-05 + 6 109.47 0.00111156 +---------------- Step 155000 ----- CPU = 546.8886 (sec) ---------------- +TotEng = -3412.5057 KinEng = 606.6542 Temp = 280.0733 +PotEng = -4019.1599 E_bond = 0.6208 E_angle = 4.7396 +E_dihed = 0.1950 E_impro = 0.0000 E_vdwl = 762.0778 +E_coul = 14891.9248 E_long = -19678.7179 Press = -206.7397 +Volume = 10872.3250 +SHAKE stats (type/ave/delta) on step 160000 + 2 1.09012 3.57265e-06 + 4 0.945103 0 + 5 1.00011 9.07035e-06 + 6 109.47 0.000727621 +---------------- Step 160000 ----- CPU = 564.6449 (sec) ---------------- +TotEng = -3442.3200 KinEng = 654.7367 Temp = 302.2715 +PotEng = -4097.0567 E_bond = 1.1854 E_angle = 6.7271 +E_dihed = 0.2155 E_impro = 0.0000 E_vdwl = 813.9756 +E_coul = 14760.6780 E_long = -19679.8383 Press = 518.7008 +Volume = 10900.1262 +SHAKE stats (type/ave/delta) on step 165000 + 2 1.09014 1.10871e-06 + 4 0.945119 0 + 5 1.00013 5.5195e-06 + 6 109.47 0.000496 +---------------- Step 165000 ----- CPU = 582.2072 (sec) ---------------- +TotEng = -3447.9083 KinEng = 628.6902 Temp = 290.2466 +PotEng = -4076.5984 E_bond = 2.8230 E_angle = 7.7679 +E_dihed = 0.6893 E_impro = 0.0000 E_vdwl = 796.0285 +E_coul = 14796.4053 E_long = -19680.3125 Press = 474.1089 +Volume = 10633.4686 +SHAKE stats (type/ave/delta) on step 170000 + 2 1.09002 7.95576e-06 + 4 0.94502 0 + 5 1.00002 9.42363e-06 + 6 109.47 0.000882401 +---------------- Step 170000 ----- CPU = 599.8046 (sec) ---------------- +TotEng = -3362.2620 KinEng = 650.8056 Temp = 300.4566 +PotEng = -4013.0676 E_bond = 1.1295 E_angle = 6.0918 +E_dihed = 0.5802 E_impro = 0.0000 E_vdwl = 790.1608 +E_coul = 14865.2425 E_long = -19676.2724 Press = 454.1547 +Volume = 11039.6944 +SHAKE stats (type/ave/delta) on step 175000 + 2 1.08991 1.80775e-06 + 4 0.944922 0 + 5 0.999915 1.05523e-05 + 6 109.47 0.000855367 +---------------- Step 175000 ----- CPU = 617.1649 (sec) ---------------- +TotEng = -3415.5327 KinEng = 617.5998 Temp = 285.1265 +PotEng = -4033.1325 E_bond = 0.7719 E_angle = 6.6885 +E_dihed = 0.0885 E_impro = 0.0000 E_vdwl = 772.7911 +E_coul = 14867.5204 E_long = -19680.9930 Press = 185.2958 +Volume = 10873.7788 +SHAKE stats (type/ave/delta) on step 180000 + 2 1.09005 1.02449e-06 + 4 0.945041 0 + 5 1.00004 6.72001e-06 + 6 109.47 0.000532649 +---------------- Step 180000 ----- CPU = 634.4123 (sec) ---------------- +TotEng = -3405.4634 KinEng = 629.5510 Temp = 290.6440 +PotEng = -4035.0144 E_bond = 0.4549 E_angle = 3.8585 +E_dihed = 0.0783 E_impro = 0.0000 E_vdwl = 754.8693 +E_coul = 14885.4338 E_long = -19679.7091 Press = -45.7710 +Volume = 10930.3090 +SHAKE stats (type/ave/delta) on step 185000 + 2 1.08999 1.61792e-07 + 4 0.944993 0 + 5 0.999994 3.95247e-06 + 6 109.47 0.000374766 +---------------- Step 185000 ----- CPU = 651.4768 (sec) ---------------- +TotEng = -3366.8262 KinEng = 680.7642 Temp = 314.2875 +PotEng = -4047.5903 E_bond = 0.0888 E_angle = 3.6315 +E_dihed = 0.9745 E_impro = 0.0000 E_vdwl = 725.5970 +E_coul = 14899.7246 E_long = -19677.6067 Press = -910.5542 +Volume = 11034.6726 +SHAKE stats (type/ave/delta) on step 190000 + 2 1.09002 4.83588e-07 + 4 0.945017 0 + 5 1.00002 4.63054e-06 + 6 109.47 0.000409906 +---------------- Step 190000 ----- CPU = 668.8879 (sec) ---------------- +TotEng = -3408.8954 KinEng = 647.2054 Temp = 298.7945 +PotEng = -4056.1008 E_bond = 0.2091 E_angle = 1.9409 +E_dihed = 0.0583 E_impro = 0.0000 E_vdwl = 818.0770 +E_coul = 14800.7001 E_long = -19677.0862 Press = 899.6857 +Volume = 10882.5782 +SHAKE stats (type/ave/delta) on step 195000 + 2 1.09004 3.30249e-06 + 4 0.945034 0 + 5 1.00004 1.36852e-05 + 6 109.47 0.00128049 +---------------- Step 195000 ----- CPU = 685.9285 (sec) ---------------- +TotEng = -3387.2321 KinEng = 644.6736 Temp = 297.6256 +PotEng = -4031.9057 E_bond = 0.0523 E_angle = 2.4400 +E_dihed = 0.6184 E_impro = 0.0000 E_vdwl = 800.9492 +E_coul = 14844.0924 E_long = -19680.0580 Press = 1111.9497 +Volume = 10756.4549 +SHAKE stats (type/ave/delta) on step 200000 + 2 1.0901 4.7709e-07 + 4 0.945086 0 + 5 1.00009 3.71314e-06 + 6 109.47 0.000412903 +---------------- Step 200000 ----- CPU = 703.0949 (sec) ---------------- +TotEng = -3390.5204 KinEng = 657.8433 Temp = 303.7057 +PotEng = -4048.3637 E_bond = 0.3886 E_angle = 2.5389 +E_dihed = 0.4860 E_impro = 0.0000 E_vdwl = 763.5441 +E_coul = 14862.3584 E_long = -19677.6797 Press = -260.1109 +Volume = 10883.9437 +SHAKE stats (type/ave/delta) on step 205000 + 2 1.08992 2.75455e-08 + 4 0.944931 0 + 5 0.999927 4.1176e-06 + 6 109.47 0.000365185 +---------------- Step 205000 ----- CPU = 719.9977 (sec) ---------------- +TotEng = -3405.4935 KinEng = 638.0337 Temp = 294.5602 +PotEng = -4043.5272 E_bond = 2.1666 E_angle = 1.6117 +E_dihed = 0.4198 E_impro = 0.0000 E_vdwl = 765.0667 +E_coul = 14866.6868 E_long = -19679.4789 Press = -437.3268 +Volume = 11248.1408 +SHAKE stats (type/ave/delta) on step 210000 + 2 1.08988 1.59261e-07 + 4 0.944893 0 + 5 0.999888 4.38502e-06 + 6 109.47 0.000377761 +---------------- Step 210000 ----- CPU = 737.0467 (sec) ---------------- +TotEng = -3402.5641 KinEng = 643.5148 Temp = 297.0907 +PotEng = -4046.0789 E_bond = 0.0401 E_angle = 3.9927 +E_dihed = 0.1975 E_impro = 0.0000 E_vdwl = 771.7917 +E_coul = 14860.3886 E_long = -19682.4894 Press = 268.3055 +Volume = 10651.2015 +SHAKE stats (type/ave/delta) on step 215000 + 2 1.08994 2.36753e-06 + 4 0.944952 0 + 5 0.99995 5.06539e-06 + 6 109.47 0.000495506 +---------------- Step 215000 ----- CPU = 754.4070 (sec) ---------------- +TotEng = -3403.6871 KinEng = 644.9038 Temp = 297.7319 +PotEng = -4048.5909 E_bond = 0.0145 E_angle = 2.9421 +E_dihed = 0.2275 E_impro = 0.0000 E_vdwl = 803.2648 +E_coul = 14824.1094 E_long = -19679.1491 Press = 837.1510 +Volume = 10809.3395 +SHAKE stats (type/ave/delta) on step 220000 + 2 1.09014 1.69177e-06 + 4 0.945121 0 + 5 1.00013 8.74973e-06 + 6 109.47 0.000510027 +---------------- Step 220000 ----- CPU = 771.3758 (sec) ---------------- +TotEng = -3395.6248 KinEng = 673.6868 Temp = 311.0201 +PotEng = -4069.3116 E_bond = 0.2574 E_angle = 4.8336 +E_dihed = 0.3540 E_impro = 0.0000 E_vdwl = 815.8232 +E_coul = 14789.8344 E_long = -19680.4142 Press = 807.1278 +Volume = 10879.3886 +SHAKE stats (type/ave/delta) on step 225000 + 2 1.09003 2.07385e-06 + 4 0.945027 0 + 5 1.00003 8.03965e-06 + 6 109.47 0.000749923 +---------------- Step 225000 ----- CPU = 788.2947 (sec) ---------------- +TotEng = -3386.6100 KinEng = 646.2776 Temp = 298.3661 +PotEng = -4032.8876 E_bond = 0.3104 E_angle = 4.4186 +E_dihed = 2.7428 E_impro = 0.0000 E_vdwl = 773.0465 +E_coul = 14866.9309 E_long = -19680.3368 Press = -275.7268 +Volume = 11036.7899 +SHAKE stats (type/ave/delta) on step 230000 + 2 1.09 1.72393e-06 + 4 0.944995 0 + 5 0.999999 8.84518e-06 + 6 109.47 0.000648724 +---------------- Step 230000 ----- CPU = 805.5397 (sec) ---------------- +TotEng = -3324.3877 KinEng = 668.8828 Temp = 308.8023 +PotEng = -3993.2705 E_bond = 0.7302 E_angle = 6.3050 +E_dihed = 3.0362 E_impro = 0.0000 E_vdwl = 768.4122 +E_coul = 14906.6731 E_long = -19678.4272 Press = 214.7781 +Volume = 10958.6237 +SHAKE stats (type/ave/delta) on step 235000 + 2 1.09 6.35971e-07 + 4 0.944999 0 + 5 1 4.94025e-06 + 6 109.47 0.000437698 +---------------- Step 235000 ----- CPU = 822.9376 (sec) ---------------- +TotEng = -3431.5096 KinEng = 646.9155 Temp = 298.6607 +PotEng = -4078.4251 E_bond = 0.2260 E_angle = 2.4622 +E_dihed = 0.0859 E_impro = 0.0000 E_vdwl = 824.6293 +E_coul = 14774.4444 E_long = -19680.2730 Press = 717.3011 +Volume = 10846.1257 +SHAKE stats (type/ave/delta) on step 240000 + 2 1.09004 3.24862e-07 + 4 0.945036 9.99201e-16 + 5 1.00004 6.01158e-06 + 6 109.47 0.000443372 +---------------- Step 240000 ----- CPU = 840.2834 (sec) ---------------- +TotEng = -3383.5206 KinEng = 626.1945 Temp = 289.0944 +PotEng = -4009.7151 E_bond = 0.6139 E_angle = 1.9812 +E_dihed = 0.3877 E_impro = 0.0000 E_vdwl = 768.3374 +E_coul = 14899.3321 E_long = -19680.3675 Press = 253.9096 +Volume = 10884.3617 +SHAKE stats (type/ave/delta) on step 245000 + 2 1.09005 1.97825e-07 + 4 0.945045 0 + 5 1.00005 3.73757e-06 + 6 109.47 0.00036956 +---------------- Step 245000 ----- CPU = 857.5158 (sec) ---------------- +TotEng = -3404.2596 KinEng = 635.4030 Temp = 293.3457 +PotEng = -4039.6626 E_bond = 1.3460 E_angle = 3.5597 +E_dihed = 0.5988 E_impro = 0.0000 E_vdwl = 728.4160 +E_coul = 14906.5178 E_long = -19680.1009 Press = -1330.9082 +Volume = 11179.9859 +SHAKE stats (type/ave/delta) on step 250000 + 2 1.09004 1.15798e-06 + 4 0.945037 0 + 5 1.00004 6.57544e-06 + 6 109.47 0.000540051 +---------------- Step 250000 ----- CPU = 874.9361 (sec) ---------------- +TotEng = -3391.5006 KinEng = 636.1827 Temp = 293.7057 +PotEng = -4027.6833 E_bond = 1.7934 E_angle = 3.3378 +E_dihed = 0.5443 E_impro = 0.0000 E_vdwl = 793.1506 +E_coul = 14852.5141 E_long = -19679.0236 Press = 576.4344 +Volume = 10743.4084 +Loop time of 874.936 on 6 procs for 250000 steps with 1090 atoms -Pair time (%) = 332.326 (45.8026) -Bond time (%) = 0.926654 (0.127715) -Kspce time (%) = 145.27 (20.0218) -Neigh time (%) = 48.5927 (6.69726) -Comm time (%) = 72.5204 (9.99507) -Outpt time (%) = 0.00271451 (0.000374126) -Other time (%) = 125.923 (17.3552) +Pair time (%) = 426.696 (48.7688) +Bond time (%) = 1.3812 (0.157863) +Kspce time (%) = 141.028 (16.1186) +Neigh time (%) = 68.4157 (7.81951) +Comm time (%) = 78.2424 (8.94264) +Outpt time (%) = 0.00309499 (0.000353739) +Other time (%) = 159.17 (18.1922) -FFT time (% of Kspce) = 26.9711 (18.5662) -FFT Gflps 3d (1d only) = 5.08303 34.6729 +Nlocal: 181.667 ave 191 max 172 min +Histogram: 1 0 0 0 2 2 0 0 0 1 +Nghost: 4970.5 ave 5028 max 4929 min +Histogram: 1 2 0 1 0 0 0 0 1 1 +Neighs: 66688.2 ave 69925 max 63706 min +Histogram: 1 2 0 0 0 1 0 0 0 2 -Nlocal: 136.25 ave 146 max 129 min -Histogram: 2 1 0 1 1 1 0 0 0 2 -Nghost: 4180.88 ave 4208 max 4142 min -Histogram: 1 1 0 1 0 0 1 0 1 3 -Neighs: 49006.2 ave 54119 max 46562 min -Histogram: 3 0 1 1 2 0 0 0 0 1 - -Total # of neighbors = 392050 -Ave neighs/atom = 359.679 +Total # of neighbors = 400129 +Ave neighs/atom = 367.091 Ave special neighs/atom = 2.05872 -Neighbor list builds = 20642 -Dangerous builds = 3315 +Neighbor list builds = 20583 +Dangerous builds = 3217 reset_timestep 0 @@ -709,7 +714,7 @@ variable q4 equal 0.040*v_lambda+0.060*(1.0-v_lambda) variable q5 equal -0.683*v_lambda variable q6 equal 0.418*v_lambda -fix fADAPT all adapt 125000 pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusl pair lj/cut/coul/long/soft lambda 3 4 v_minusl pair lj/cut/coul/long/soft lambda 4 6 v_lambda pair lj/cut/coul/long/soft lambda 5*6 7*8 v_lambda atom charge 1 v_q1 atom charge 2 v_q2 atom charge 3 v_q3 atom charge 4 v_q4 atom charge 5 v_q5 atom charge 6 v_q6 after yes +fix fADAPT all adapt/fep 125000 pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusl pair lj/cut/coul/long/soft lambda 3 4 v_minusl pair lj/cut/coul/long/soft lambda 4 6 v_lambda pair lj/cut/coul/long/soft lambda 5*6 7*8 v_lambda atom charge 1 v_q1 atom charge 2 v_q2 atom charge 3 v_q3 atom charge 4 v_q4 atom charge 5 v_q5 atom charge 6 v_q6 after yes variable dlambda equal -0.002 variable minusdl equal 0.002 @@ -741,13 +746,13 @@ dump_modify dCONF element C C H H O H H O run ${nsteps} run 2500000 PPPM initialization ... - G vector (1/distance) = 0.267531 + G vector (1/distance) = 0.268082 grid = 12 12 12 stencil order = 5 - estimated absolute RMS force accuracy = 0.0260473 - estimated relative force accuracy = 7.84407e-05 + estimated absolute RMS force accuracy = 0.02554 + estimated relative force accuracy = 7.69129e-05 using double precision FFTs - 3d grid and FFT values/proc = 2197 288 + 3d grid and FFT values/proc = 2717 288 FEP settings ... temperature = 300.000000 tail no @@ -762,5558 +767,5555 @@ FEP settings ... 5-5 charge 6-6 charge SHAKE stats (type/ave/delta) on step 0 - 2 1.09006 2.35655e-06 - 4 0.945045 0 - 5 1.00005 1.34582e-05 - 6 109.47 0.000907491 -Memory usage per processor = 10.9648 Mbytes + 2 1.09004 1.15798e-06 + 4 0.945037 0 + 5 1.00004 6.57544e-06 + 6 109.47 0.000540051 +Memory usage per processor = 10.4222 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -3305.3268 KinEng = 679.8964 Temp = 313.8869 -PotEng = -3985.2232 E_bond = 1.1958 E_angle = 3.9793 -E_dihed = 0.1838 E_impro = 0.0000 E_vdwl = 753.2596 -E_coul = 14741.2288 E_long = -19485.0704 Press = 79.7685 -Volume = 10956.8404 +TotEng = -3391.2280 KinEng = 636.1827 Temp = 293.7057 +PotEng = -4027.4106 E_bond = 1.7934 E_angle = 3.3378 +E_dihed = 0.5443 E_impro = 0.0000 E_vdwl = 793.1506 +E_coul = 14697.8895 E_long = -19524.1262 Press = 576.5895 +Volume = 10743.4084 SHAKE stats (type/ave/delta) on step 5000 - 2 1.09001 9.26215e-07 - 4 0.945007 7.77156e-16 - 5 1.00001 5.93334e-06 - 6 109.47 0.000702167 ----------------- Step 5000 ----- CPU = 13.7502 (sec) ---------------- -TotEng = -3360.6182 KinEng = 648.6603 Temp = 299.4662 -PotEng = -4009.2786 E_bond = 0.1924 E_angle = 5.8491 -E_dihed = 0.6426 E_impro = 0.0000 E_vdwl = 748.5050 -E_coul = 14718.4289 E_long = -19482.8966 Press = -465.1418 -Volume = 11099.3711 + 2 1.08991 2.90132e-07 + 4 0.944925 0 + 5 0.999921 4.37945e-06 + 6 109.47 0.000376844 +---------------- Step 5000 ----- CPU = 15.6129 (sec) ---------------- +TotEng = -3393.7934 KinEng = 674.6730 Temp = 311.4754 +PotEng = -4068.4664 E_bond = 0.0017 E_angle = 10.6247 +E_dihed = 0.2888 E_impro = 0.0000 E_vdwl = 810.3343 +E_coul = 14636.0774 E_long = -19525.7932 Press = 477.1765 +Volume = 10878.3678 SHAKE stats (type/ave/delta) on step 10000 - 2 1.09011 2.29575e-06 - 4 0.945096 1.77636e-15 - 5 1.0001 7.80622e-06 - 6 109.47 0.000773618 ----------------- Step 10000 ----- CPU = 27.3781 (sec) ---------------- -TotEng = -3431.0196 KinEng = 625.6953 Temp = 288.8640 -PotEng = -4056.7149 E_bond = 1.2101 E_angle = 2.1027 -E_dihed = 1.7098 E_impro = 0.0000 E_vdwl = 788.5581 -E_coul = 14632.8248 E_long = -19483.1204 Press = 168.5274 -Volume = 11058.4512 + 2 1.09009 7.14779e-06 + 4 0.945078 0 + 5 1.00008 7.03476e-06 + 6 109.47 0.000625699 +---------------- Step 10000 ----- CPU = 31.3374 (sec) ---------------- +TotEng = -3394.3886 KinEng = 663.9327 Temp = 306.5169 +PotEng = -4058.3212 E_bond = 2.1654 E_angle = 4.8233 +E_dihed = 0.6680 E_impro = 0.0000 E_vdwl = 764.9775 +E_coul = 14694.0563 E_long = -19525.0117 Press = -409.0745 +Volume = 11040.8147 SHAKE stats (type/ave/delta) on step 15000 - 2 1.09001 2.72923e-06 - 4 0.945012 0 - 5 1.00001 8.49052e-06 - 6 109.47 0.000948483 ----------------- Step 15000 ----- CPU = 41.1508 (sec) ---------------- -TotEng = -3376.9586 KinEng = 643.9316 Temp = 297.2831 -PotEng = -4020.8902 E_bond = 0.5225 E_angle = 2.3073 -E_dihed = 0.6813 E_impro = 0.0000 E_vdwl = 742.6999 -E_coul = 14714.3721 E_long = -19481.4734 Press = -670.8814 -Volume = 11030.4532 + 2 1.08999 3.41969e-06 + 4 0.944995 0 + 5 0.999995 5.44208e-06 + 6 109.47 0.000543523 +---------------- Step 15000 ----- CPU = 46.6701 (sec) ---------------- +TotEng = -3359.0276 KinEng = 619.5954 Temp = 286.0478 +PotEng = -3978.6231 E_bond = 0.0977 E_angle = 8.4013 +E_dihed = 0.1942 E_impro = 0.0000 E_vdwl = 732.6994 +E_coul = 14805.9212 E_long = -19525.9369 Press = -386.8450 +Volume = 11037.2727 SHAKE stats (type/ave/delta) on step 20000 - 2 1.08991 1.87615e-06 - 4 0.94493 0 - 5 0.999923 1.08638e-05 - 6 109.47 0.00114021 ----------------- Step 20000 ----- CPU = 54.6682 (sec) ---------------- -TotEng = -3380.4118 KinEng = 650.9006 Temp = 300.5004 -PotEng = -4031.3124 E_bond = 0.1001 E_angle = 4.6998 -E_dihed = 0.6250 E_impro = 0.0000 E_vdwl = 781.2158 -E_coul = 14665.6767 E_long = -19483.6298 Press = 311.6073 -Volume = 10835.0495 + 2 1.0902 6.09501e-07 + 4 0.945172 0 + 5 1.00018 7.86376e-06 + 6 109.47 0.000489961 +---------------- Step 20000 ----- CPU = 61.7381 (sec) ---------------- +TotEng = -3463.6584 KinEng = 637.7148 Temp = 294.4130 +PotEng = -4101.3732 E_bond = 0.1532 E_angle = 3.4180 +E_dihed = 1.3493 E_impro = 0.0000 E_vdwl = 791.3262 +E_coul = 14625.1760 E_long = -19522.7958 Press = -122.9024 +Volume = 10889.6014 SHAKE stats (type/ave/delta) on step 25000 - 2 1.09004 2.33008e-06 - 4 0.945031 0 - 5 1.00003 1.50728e-05 - 6 109.47 0.00128282 ----------------- Step 25000 ----- CPU = 68.2845 (sec) ---------------- -TotEng = -3395.9311 KinEng = 654.9514 Temp = 302.3706 -PotEng = -4050.8824 E_bond = 0.5515 E_angle = 2.3113 -E_dihed = 0.5074 E_impro = 0.0000 E_vdwl = 791.5942 -E_coul = 14636.8961 E_long = -19482.7430 Press = 326.7599 -Volume = 11046.5996 + 2 1.08998 6.97084e-07 + 4 0.944987 0 + 5 0.999987 6.2543e-06 + 6 109.47 0.00073404 +---------------- Step 25000 ----- CPU = 77.0792 (sec) ---------------- +TotEng = -3341.2269 KinEng = 679.9446 Temp = 313.9091 +PotEng = -4021.1714 E_bond = 0.3883 E_angle = 3.0965 +E_dihed = 1.6041 E_impro = 0.0000 E_vdwl = 737.7037 +E_coul = 14759.0808 E_long = -19523.0449 Press = -375.9815 +Volume = 10687.3993 SHAKE stats (type/ave/delta) on step 30000 - 2 1.08994 9.49526e-07 - 4 0.944946 0 - 5 0.999942 9.59142e-06 - 6 109.47 0.000995351 ----------------- Step 30000 ----- CPU = 82.7216 (sec) ---------------- -TotEng = -3402.1693 KinEng = 641.3925 Temp = 296.1109 -PotEng = -4043.5619 E_bond = 0.3080 E_angle = 5.2981 -E_dihed = 0.6621 E_impro = 0.0000 E_vdwl = 758.3023 -E_coul = 14676.4135 E_long = -19484.5458 Press = -567.5811 -Volume = 11017.0834 + 2 1.09001 1.27205e-07 + 4 0.945012 0 + 5 1.00001 4.14614e-06 + 6 109.47 0.00038472 +---------------- Step 30000 ----- CPU = 93.6759 (sec) ---------------- +TotEng = -3429.6141 KinEng = 652.3813 Temp = 301.1840 +PotEng = -4081.9954 E_bond = 0.1674 E_angle = 2.9178 +E_dihed = 0.4588 E_impro = 0.0000 E_vdwl = 846.8323 +E_coul = 14590.8691 E_long = -19523.2409 Press = 996.4917 +Volume = 10967.3492 SHAKE stats (type/ave/delta) on step 35000 - 2 1.08994 5.93982e-07 - 4 0.944949 0 - 5 0.999947 4.4447e-06 - 6 109.47 0.000361607 ----------------- Step 35000 ----- CPU = 97.1300 (sec) ---------------- -TotEng = -3313.8844 KinEng = 669.8493 Temp = 309.2485 -PotEng = -3983.7337 E_bond = 0.0338 E_angle = 4.6439 -E_dihed = 0.8077 E_impro = 0.0000 E_vdwl = 748.9477 -E_coul = 14745.9860 E_long = -19484.1526 Press = 220.7469 -Volume = 10902.4561 -SHAKE stats (type/ave/delta) on step 40000 - 2 1.08991 5.10662e-07 - 4 0.944921 0 - 5 0.999918 4.64155e-06 - 6 109.47 0.000366607 ----------------- Step 40000 ----- CPU = 111.1512 (sec) ---------------- -TotEng = -3384.9936 KinEng = 615.2661 Temp = 284.0491 -PotEng = -4000.2598 E_bond = 0.8213 E_angle = 3.0097 -E_dihed = 0.8231 E_impro = 0.0000 E_vdwl = 777.6743 -E_coul = 14701.1996 E_long = -19483.7878 Press = 322.6843 -Volume = 10986.5224 -SHAKE stats (type/ave/delta) on step 45000 - 2 1.08995 3.88355e-06 - 4 0.944953 0 - 5 0.999951 5.91744e-06 - 6 109.47 0.000452256 ----------------- Step 45000 ----- CPU = 125.2099 (sec) ---------------- -TotEng = -3390.6969 KinEng = 679.6985 Temp = 313.7955 -PotEng = -4070.3954 E_bond = 1.4274 E_angle = 1.5006 -E_dihed = 1.3413 E_impro = 0.0000 E_vdwl = 749.4627 -E_coul = 14659.8890 E_long = -19484.0163 Press = -910.1547 -Volume = 11060.9431 -SHAKE stats (type/ave/delta) on step 50000 - 2 1.09004 2.57038e-07 - 4 0.945033 0 - 5 1.00003 5.36498e-06 - 6 109.47 0.000488197 ----------------- Step 50000 ----- CPU = 139.1261 (sec) ---------------- -TotEng = -3394.4964 KinEng = 658.9805 Temp = 304.2307 -PotEng = -4053.4769 E_bond = 0.4758 E_angle = 3.1833 -E_dihed = 0.0694 E_impro = 0.0000 E_vdwl = 737.4718 -E_coul = 14689.9353 E_long = -19484.6125 Press = -783.7584 -Volume = 10899.6885 -SHAKE stats (type/ave/delta) on step 55000 - 2 1.09004 2.5167e-06 - 4 0.945036 0 - 5 1.00004 7.41074e-06 - 6 109.47 0.000744036 ----------------- Step 55000 ----- CPU = 153.1889 (sec) ---------------- -TotEng = -3369.0234 KinEng = 658.6916 Temp = 304.0973 -PotEng = -4027.7150 E_bond = 0.6272 E_angle = 2.9137 -E_dihed = 0.2720 E_impro = 0.0000 E_vdwl = 777.9421 -E_coul = 14673.8077 E_long = -19483.2776 Press = 649.4453 -Volume = 10762.9829 -SHAKE stats (type/ave/delta) on step 60000 - 2 1.09013 1.67902e-07 - 4 0.94511 0 - 5 1.00012 5.68045e-06 - 6 109.47 0.000470919 ----------------- Step 60000 ----- CPU = 167.6177 (sec) ---------------- -TotEng = -3450.8666 KinEng = 629.4773 Temp = 290.6100 -PotEng = -4080.3439 E_bond = 0.2915 E_angle = 1.8366 -E_dihed = 0.2234 E_impro = 0.0000 E_vdwl = 787.3018 -E_coul = 14618.1213 E_long = -19488.1185 Press = 30.8863 -Volume = 10848.4259 -SHAKE stats (type/ave/delta) on step 65000 - 2 1.09018 3.54279e-07 - 4 0.94516 0 - 5 1.00017 4.35136e-06 - 6 109.47 0.000506074 ----------------- Step 65000 ----- CPU = 182.1154 (sec) ---------------- -TotEng = -3379.1746 KinEng = 624.6989 Temp = 288.4039 -PotEng = -4003.8735 E_bond = 0.7997 E_angle = 2.9407 -E_dihed = 2.0376 E_impro = 0.0000 E_vdwl = 726.3133 -E_coul = 14750.0337 E_long = -19485.9986 Press = -788.5661 -Volume = 10981.2551 -SHAKE stats (type/ave/delta) on step 70000 - 2 1.09005 3.88077e-07 - 4 0.945046 0 - 5 1.00005 6.97757e-06 - 6 109.47 0.000635089 ----------------- Step 70000 ----- CPU = 196.7270 (sec) ---------------- -TotEng = -3408.4055 KinEng = 635.5835 Temp = 293.4290 -PotEng = -4043.9890 E_bond = 0.4932 E_angle = 3.0066 -E_dihed = 0.3946 E_impro = 0.0000 E_vdwl = 786.5812 -E_coul = 14649.0335 E_long = -19483.4981 Press = 63.1430 -Volume = 11203.7596 -SHAKE stats (type/ave/delta) on step 75000 - 2 1.09007 3.71382e-07 - 4 0.945057 0 - 5 1.00006 3.65967e-06 - 6 109.47 0.000374685 ----------------- Step 75000 ----- CPU = 211.1422 (sec) ---------------- -TotEng = -3331.1928 KinEng = 682.5378 Temp = 315.1064 -PotEng = -4013.7307 E_bond = 0.1491 E_angle = 2.8016 -E_dihed = 0.6558 E_impro = 0.0000 E_vdwl = 764.7737 -E_coul = 14703.0446 E_long = -19485.1554 Press = 221.9112 -Volume = 10985.7120 -SHAKE stats (type/ave/delta) on step 80000 - 2 1.09006 7.57239e-07 - 4 0.945048 3.33067e-16 - 5 1.00005 4.18204e-06 - 6 109.47 0.000403405 ----------------- Step 80000 ----- CPU = 225.6659 (sec) ---------------- -TotEng = -3438.7463 KinEng = 607.5009 Temp = 280.4642 -PotEng = -4046.2472 E_bond = 0.4859 E_angle = 2.0545 -E_dihed = 0.1534 E_impro = 0.0000 E_vdwl = 733.0292 -E_coul = 14703.0708 E_long = -19485.0410 Press = -1006.9844 -Volume = 11117.6586 -SHAKE stats (type/ave/delta) on step 85000 - 2 1.09 1.01523e-06 - 4 0.944996 0 - 5 0.999997 5.5322e-06 - 6 109.47 0.000619582 ----------------- Step 85000 ----- CPU = 239.6832 (sec) ---------------- -TotEng = -3396.1495 KinEng = 610.1685 Temp = 281.6957 -PotEng = -4006.3180 E_bond = 1.1853 E_angle = 4.6140 -E_dihed = 0.7072 E_impro = 0.0000 E_vdwl = 785.3252 -E_coul = 14684.6736 E_long = -19482.8233 Press = 193.4170 -Volume = 11160.1975 -SHAKE stats (type/ave/delta) on step 90000 - 2 1.09007 4.5352e-06 - 4 0.945064 0 - 5 1.00007 1.18005e-05 - 6 109.47 0.00110811 ----------------- Step 90000 ----- CPU = 253.6120 (sec) ---------------- -TotEng = -3410.8867 KinEng = 607.6632 Temp = 280.5391 -PotEng = -4018.5499 E_bond = 0.6244 E_angle = 4.9040 -E_dihed = 2.2547 E_impro = 0.0000 E_vdwl = 727.0364 -E_coul = 14731.5105 E_long = -19484.8798 Press = -827.2602 -Volume = 10901.7280 -SHAKE stats (type/ave/delta) on step 95000 - 2 1.08996 1.53951e-07 - 4 0.944964 0 - 5 0.999963 4.39461e-06 - 6 109.47 0.000417754 ----------------- Step 95000 ----- CPU = 267.7274 (sec) ---------------- -TotEng = -3390.2364 KinEng = 633.5793 Temp = 292.5037 -PotEng = -4023.8157 E_bond = 0.2477 E_angle = 3.9541 -E_dihed = 1.5899 E_impro = 0.0000 E_vdwl = 708.4349 -E_coul = 14747.8553 E_long = -19485.8977 Press = -1334.9281 -Volume = 10985.2505 -SHAKE stats (type/ave/delta) on step 100000 - 2 1.09006 3.26612e-07 - 4 0.945056 0 - 5 1.00006 4.39315e-06 - 6 109.47 0.000469353 ----------------- Step 100000 ----- CPU = 281.5529 (sec) ---------------- -TotEng = -3350.0429 KinEng = 670.4566 Temp = 309.5288 -PotEng = -4020.4995 E_bond = 0.3555 E_angle = 3.6127 -E_dihed = 0.3934 E_impro = 0.0000 E_vdwl = 738.6023 -E_coul = 14718.9398 E_long = -19482.4032 Press = -463.6421 -Volume = 10978.2104 -SHAKE stats (type/ave/delta) on step 105000 - 2 1.08998 5.29451e-06 - 4 0.944976 0 - 5 0.999985 1.74531e-05 - 6 109.47 0.00112332 ----------------- Step 105000 ----- CPU = 295.2619 (sec) ---------------- -TotEng = -3363.4222 KinEng = 645.0252 Temp = 297.7880 -PotEng = -4008.4474 E_bond = 0.2721 E_angle = 3.0016 -E_dihed = 0.7732 E_impro = 0.0000 E_vdwl = 750.9281 -E_coul = 14722.0675 E_long = -19485.4900 Press = 311.6536 -Volume = 10748.0487 -SHAKE stats (type/ave/delta) on step 110000 - 2 1.08992 4.62618e-06 - 4 0.944927 0 - 5 0.999923 1.00642e-05 - 6 109.47 0.00100389 ----------------- Step 110000 ----- CPU = 308.8309 (sec) ---------------- -TotEng = -3434.4898 KinEng = 625.1997 Temp = 288.6351 -PotEng = -4059.6895 E_bond = 0.2163 E_angle = 5.2037 -E_dihed = 0.2648 E_impro = 0.0000 E_vdwl = 801.5239 -E_coul = 14618.0145 E_long = -19484.9126 Press = 456.6556 -Volume = 10792.6301 -SHAKE stats (type/ave/delta) on step 115000 - 2 1.09004 5.85024e-06 - 4 0.945035 0 - 5 1.00004 1.15058e-05 - 6 109.47 0.00122733 ----------------- Step 115000 ----- CPU = 322.9270 (sec) ---------------- -TotEng = -3374.5682 KinEng = 641.6414 Temp = 296.2258 -PotEng = -4016.2096 E_bond = 0.2873 E_angle = 3.7016 -E_dihed = 0.7805 E_impro = 0.0000 E_vdwl = 764.2110 -E_coul = 14695.7949 E_long = -19480.9849 Press = -500.4533 -Volume = 11213.4975 -SHAKE stats (type/ave/delta) on step 120000 - 2 1.08989 1.39174e-06 - 4 0.944904 0 - 5 0.999899 5.08237e-06 - 6 109.47 0.000481892 ----------------- Step 120000 ----- CPU = 337.5910 (sec) ---------------- -TotEng = -3396.7192 KinEng = 672.3825 Temp = 310.4180 -PotEng = -4069.1018 E_bond = 0.9659 E_angle = 3.0068 -E_dihed = 0.3101 E_impro = 0.0000 E_vdwl = 836.5117 -E_coul = 14574.1627 E_long = -19484.0591 Press = 1161.7684 -Volume = 10785.0315 -SHAKE stats (type/ave/delta) on step 125000 - 2 1.09007 2.70219e-07 - 4 0.945061 0 - 5 1.00007 4.27696e-06 - 6 109.47 0.000416911 ----------------- Step 125000 ----- CPU = 351.9485 (sec) ---------------- -TotEng = -3406.6353 KinEng = 606.0189 Temp = 279.7800 -PotEng = -4012.6541 E_bond = 0.2349 E_angle = 3.5898 -E_dihed = 0.1624 E_impro = 0.0000 E_vdwl = 737.8197 -E_coul = 14729.0563 E_long = -19483.5172 Press = -268.9620 -Volume = 10890.7011 -SHAKE stats (type/ave/delta) on step 130000 - 2 1.09005 2.2072e-07 - 4 0.945046 0 - 5 1.00005 4.28078e-06 - 6 109.47 0.000421865 ----------------- Step 130000 ----- CPU = 365.3068 (sec) ---------------- -TotEng = -3388.3922 KinEng = 656.6914 Temp = 303.1739 -PotEng = -4045.0836 E_bond = 0.8762 E_angle = 3.6761 -E_dihed = 0.1978 E_impro = 0.0000 E_vdwl = 781.1677 -E_coul = 14650.7158 E_long = -19481.7172 Press = -241.8490 -Volume = 11210.4196 -SHAKE stats (type/ave/delta) on step 135000 - 2 1.09009 1.16167e-06 - 4 0.94508 0 - 5 1.00008 4.05366e-06 - 6 109.47 0.000513595 ----------------- Step 135000 ----- CPU = 378.3925 (sec) ---------------- -TotEng = -3334.3963 KinEng = 677.7785 Temp = 312.9091 -PotEng = -4012.1748 E_bond = 0.2551 E_angle = 2.3165 -E_dihed = 0.7237 E_impro = 0.0000 E_vdwl = 732.8530 -E_coul = 14736.4156 E_long = -19484.7386 Press = -566.6531 -Volume = 10860.2116 -SHAKE stats (type/ave/delta) on step 140000 - 2 1.09013 3.91265e-06 - 4 0.94511 0 - 5 1.00012 9.28538e-06 - 6 109.47 0.0006124 ----------------- Step 140000 ----- CPU = 391.3887 (sec) ---------------- -TotEng = -3375.0129 KinEng = 638.9935 Temp = 295.0033 -PotEng = -4014.0065 E_bond = 0.2995 E_angle = 3.9448 -E_dihed = 0.7374 E_impro = 0.0000 E_vdwl = 743.8012 -E_coul = 14722.3263 E_long = -19485.1156 Press = -303.7335 -Volume = 11052.0845 -SHAKE stats (type/ave/delta) on step 145000 - 2 1.08988 3.9502e-08 - 4 0.944899 0 - 5 0.999894 3.90531e-06 - 6 109.47 0.000367401 ----------------- Step 145000 ----- CPU = 405.2185 (sec) ---------------- -TotEng = -3302.0388 KinEng = 676.3654 Temp = 312.2567 -PotEng = -3978.4042 E_bond = 0.9481 E_angle = 4.0248 -E_dihed = 0.3941 E_impro = 0.0000 E_vdwl = 746.4569 -E_coul = 14753.6067 E_long = -19483.8348 Press = -252.0975 -Volume = 11223.1284 -SHAKE stats (type/ave/delta) on step 150000 - 2 1.0899 7.09871e-07 - 4 0.944915 0 - 5 0.999911 4.20605e-06 - 6 109.47 0.000441883 ----------------- Step 150000 ----- CPU = 419.0226 (sec) ---------------- -TotEng = -3368.0155 KinEng = 630.5594 Temp = 291.1096 -PotEng = -3998.5749 E_bond = 2.9107 E_angle = 3.3140 -E_dihed = 0.1892 E_impro = 0.0000 E_vdwl = 809.9781 -E_coul = 14670.2598 E_long = -19485.2266 Press = 577.2289 -Volume = 11128.9606 -SHAKE stats (type/ave/delta) on step 155000 - 2 1.09014 5.26025e-07 - 4 0.945118 0 - 5 1.00013 5.56507e-06 - 6 109.47 0.000461825 ----------------- Step 155000 ----- CPU = 433.1346 (sec) ---------------- -TotEng = -3374.4913 KinEng = 624.2695 Temp = 288.2057 -PotEng = -3998.7608 E_bond = 0.1033 E_angle = 2.7614 -E_dihed = 1.3294 E_impro = 0.0000 E_vdwl = 672.3513 -E_coul = 14804.9834 E_long = -19480.2896 Press = -1602.2554 -Volume = 10944.7425 -SHAKE stats (type/ave/delta) on step 160000 - 2 1.08996 1.31962e-06 - 4 0.944969 0 - 5 0.999967 4.02525e-06 - 6 109.47 0.000350071 ----------------- Step 160000 ----- CPU = 447.5839 (sec) ---------------- -TotEng = -3380.3825 KinEng = 678.6590 Temp = 313.3156 -PotEng = -4059.0415 E_bond = 0.6850 E_angle = 4.1173 -E_dihed = 0.2032 E_impro = 0.0000 E_vdwl = 774.7064 -E_coul = 14646.9143 E_long = -19485.6677 Press = -52.0737 -Volume = 10995.5084 -SHAKE stats (type/ave/delta) on step 165000 - 2 1.09003 5.60922e-07 - 4 0.945028 0 - 5 1.00003 4.95131e-06 - 6 109.47 0.000354899 ----------------- Step 165000 ----- CPU = 462.5797 (sec) ---------------- -TotEng = -3346.8458 KinEng = 653.4067 Temp = 301.6575 -PotEng = -4000.2525 E_bond = 0.3547 E_angle = 7.3616 -E_dihed = 0.6757 E_impro = 0.0000 E_vdwl = 727.7742 -E_coul = 14748.4294 E_long = -19484.8481 Press = -685.9940 -Volume = 11180.7486 -SHAKE stats (type/ave/delta) on step 170000 - 2 1.09001 3.96947e-07 - 4 0.945006 0 - 5 1.00001 5.21723e-06 - 6 109.47 0.00043178 ----------------- Step 170000 ----- CPU = 477.4573 (sec) ---------------- -TotEng = -3338.9324 KinEng = 659.0648 Temp = 304.2696 -PotEng = -3997.9971 E_bond = 1.2837 E_angle = 5.8037 -E_dihed = 0.2100 E_impro = 0.0000 E_vdwl = 776.5368 -E_coul = 14703.0601 E_long = -19484.8915 Press = 359.4328 -Volume = 10915.2986 -SHAKE stats (type/ave/delta) on step 175000 - 2 1.09 5.54278e-07 - 4 0.944997 0 - 5 0.999997 4.80409e-06 - 6 109.47 0.000400296 ----------------- Step 175000 ----- CPU = 491.2033 (sec) ---------------- -TotEng = -3360.5375 KinEng = 645.0295 Temp = 297.7899 -PotEng = -4005.5670 E_bond = 0.1010 E_angle = 5.6408 -E_dihed = 0.1730 E_impro = 0.0000 E_vdwl = 724.5418 -E_coul = 14746.8542 E_long = -19482.8778 Press = -865.4250 -Volume = 11068.5480 -SHAKE stats (type/ave/delta) on step 180000 - 2 1.09004 6.21554e-07 - 4 0.945034 0 - 5 1.00004 5.58333e-06 - 6 109.47 0.00049236 ----------------- Step 180000 ----- CPU = 505.5387 (sec) ---------------- -TotEng = -3325.3238 KinEng = 654.2308 Temp = 302.0379 -PotEng = -3979.5546 E_bond = 0.0478 E_angle = 5.5473 -E_dihed = 0.2874 E_impro = 0.0000 E_vdwl = 783.0795 -E_coul = 14717.7532 E_long = -19486.2698 Press = 619.2913 -Volume = 10949.0272 -SHAKE stats (type/ave/delta) on step 185000 - 2 1.09001 3.22383e-06 - 4 0.945007 1.55431e-15 - 5 1.00001 8.21699e-06 - 6 109.47 0.000907755 ----------------- Step 185000 ----- CPU = 520.1349 (sec) ---------------- -TotEng = -3370.1733 KinEng = 651.5556 Temp = 300.8029 -PotEng = -4021.7289 E_bond = 1.8959 E_angle = 2.6693 -E_dihed = 0.1831 E_impro = 0.0000 E_vdwl = 782.3923 -E_coul = 14674.9203 E_long = -19483.7897 Press = 183.0039 -Volume = 10932.4372 -SHAKE stats (type/ave/delta) on step 190000 - 2 1.08999 8.16962e-07 - 4 0.944989 0 - 5 0.99999 4.41644e-06 - 6 109.47 0.000423915 ----------------- Step 190000 ----- CPU = 534.0286 (sec) ---------------- -TotEng = -3371.8786 KinEng = 660.0573 Temp = 304.7278 -PotEng = -4031.9359 E_bond = 0.3710 E_angle = 4.8501 -E_dihed = 0.1712 E_impro = 0.0000 E_vdwl = 804.9702 -E_coul = 14641.3059 E_long = -19483.6042 Press = 488.2408 -Volume = 11078.8695 -SHAKE stats (type/ave/delta) on step 195000 - 2 1.09008 6.12681e-06 - 4 0.945066 0 - 5 1.00008 1.36117e-05 - 6 109.47 0.00117957 ----------------- Step 195000 ----- CPU = 548.5609 (sec) ---------------- -TotEng = -3310.4842 KinEng = 652.2570 Temp = 301.1267 -PotEng = -3962.7412 E_bond = 0.2672 E_angle = 5.0715 -E_dihed = 0.4131 E_impro = 0.0000 E_vdwl = 749.1962 -E_coul = 14765.0296 E_long = -19482.7188 Press = -21.0309 -Volume = 11188.0234 -SHAKE stats (type/ave/delta) on step 200000 - 2 1.09006 2.64715e-06 - 4 0.945053 0 - 5 1.00006 7.02477e-06 - 6 109.47 0.000733488 ----------------- Step 200000 ----- CPU = 562.8737 (sec) ---------------- -TotEng = -3396.6881 KinEng = 623.2583 Temp = 287.7389 -PotEng = -4019.9465 E_bond = 0.0537 E_angle = 4.5947 -E_dihed = 0.5501 E_impro = 0.0000 E_vdwl = 807.8005 -E_coul = 14650.6572 E_long = -19483.6027 Press = 961.8563 -Volume = 10934.3887 -SHAKE stats (type/ave/delta) on step 205000 - 2 1.09001 2.11095e-06 - 4 0.945005 0 - 5 1.00001 9.40304e-06 - 6 109.47 0.000819249 ----------------- Step 205000 ----- CPU = 577.6069 (sec) ---------------- -TotEng = -3429.2399 KinEng = 645.9323 Temp = 298.2067 -PotEng = -4075.1722 E_bond = 0.7649 E_angle = 3.8523 -E_dihed = 0.2487 E_impro = 0.0000 E_vdwl = 776.3870 -E_coul = 14629.2542 E_long = -19485.6793 Press = 155.8391 -Volume = 10915.3173 -SHAKE stats (type/ave/delta) on step 210000 - 2 1.09011 1.21926e-06 - 4 0.945094 0 - 5 1.0001 6.91569e-06 - 6 109.47 0.000637158 ----------------- Step 210000 ----- CPU = 591.5723 (sec) ---------------- -TotEng = -3418.3262 KinEng = 627.9634 Temp = 289.9111 -PotEng = -4046.2897 E_bond = 0.4809 E_angle = 3.4937 -E_dihed = 0.1628 E_impro = 0.0000 E_vdwl = 722.2952 -E_coul = 14711.4143 E_long = -19484.1367 Press = -1075.2027 -Volume = 10958.9141 -SHAKE stats (type/ave/delta) on step 215000 - 2 1.09005 1.94142e-06 - 4 0.945046 0 - 5 1.00005 7.55539e-06 - 6 109.47 0.000679311 ----------------- Step 215000 ----- CPU = 605.9364 (sec) ---------------- -TotEng = -3389.0625 KinEng = 659.6865 Temp = 304.5566 -PotEng = -4048.7491 E_bond = 1.2247 E_angle = 5.1469 -E_dihed = 1.7053 E_impro = 0.0000 E_vdwl = 727.0144 -E_coul = 14699.6607 E_long = -19483.5011 Press = -1288.0986 -Volume = 11118.5680 -SHAKE stats (type/ave/delta) on step 220000 - 2 1.09008 1.54383e-06 - 4 0.945076 5.55112e-16 - 5 1.00008 9.97884e-06 - 6 109.47 0.000621632 ----------------- Step 220000 ----- CPU = 619.7612 (sec) ---------------- -TotEng = -3393.4477 KinEng = 648.1112 Temp = 299.2127 -PotEng = -4041.5589 E_bond = 0.3952 E_angle = 7.3460 -E_dihed = 0.6832 E_impro = 0.0000 E_vdwl = 796.0523 -E_coul = 14638.8101 E_long = -19484.8457 Press = 764.4643 -Volume = 10737.6355 -SHAKE stats (type/ave/delta) on step 225000 - 2 1.08999 4.37632e-07 - 4 0.944992 0 - 5 0.999992 5.67573e-06 - 6 109.47 0.000459118 ----------------- Step 225000 ----- CPU = 633.9537 (sec) ---------------- -TotEng = -3437.4228 KinEng = 641.8660 Temp = 296.3295 -PotEng = -4079.2888 E_bond = 2.3250 E_angle = 4.1803 -E_dihed = 1.1385 E_impro = 0.0000 E_vdwl = 787.6036 -E_coul = 14609.6324 E_long = -19484.1687 Press = -439.4782 -Volume = 10984.2877 -SHAKE stats (type/ave/delta) on step 230000 - 2 1.08994 2.34914e-06 - 4 0.944954 1.77636e-15 - 5 0.999947 8.17202e-06 - 6 109.47 0.000764173 ----------------- Step 230000 ----- CPU = 648.0852 (sec) ---------------- -TotEng = -3366.0432 KinEng = 669.6500 Temp = 309.1564 -PotEng = -4035.6931 E_bond = 0.1248 E_angle = 3.9219 -E_dihed = 2.1905 E_impro = 0.0000 E_vdwl = 705.0616 -E_coul = 14735.7181 E_long = -19482.7101 Press = -1232.8274 -Volume = 10986.2372 -SHAKE stats (type/ave/delta) on step 235000 - 2 1.08989 5.01667e-06 - 4 0.944905 4.44089e-16 - 5 0.9999 9.56415e-06 - 6 109.47 0.000975225 ----------------- Step 235000 ----- CPU = 661.9740 (sec) ---------------- -TotEng = -3280.8094 KinEng = 676.8802 Temp = 312.4944 -PotEng = -3957.6896 E_bond = 0.2284 E_angle = 4.0416 -E_dihed = 0.2734 E_impro = 0.0000 E_vdwl = 724.5406 -E_coul = 14793.6111 E_long = -19480.3847 Press = -369.9078 -Volume = 11051.1921 -SHAKE stats (type/ave/delta) on step 240000 - 2 1.08999 1.57145e-06 - 4 0.944991 0 - 5 0.999991 8.68982e-06 - 6 109.47 0.000712658 ----------------- Step 240000 ----- CPU = 675.4381 (sec) ---------------- -TotEng = -3405.4164 KinEng = 655.8017 Temp = 302.7631 -PotEng = -4061.2181 E_bond = 0.4313 E_angle = 2.6442 -E_dihed = 0.3569 E_impro = 0.0000 E_vdwl = 723.1625 -E_coul = 14697.9538 E_long = -19485.7667 Press = -856.2323 -Volume = 10864.4276 -SHAKE stats (type/ave/delta) on step 245000 - 2 1.0899 7.08755e-07 - 4 0.944916 0 - 5 0.999912 4.62025e-06 - 6 109.47 0.000504147 ----------------- Step 245000 ----- CPU = 689.3661 (sec) ---------------- -TotEng = -3346.9327 KinEng = 659.9634 Temp = 304.6844 -PotEng = -4006.8961 E_bond = 1.5175 E_angle = 1.6048 -E_dihed = 0.6606 E_impro = 0.0000 E_vdwl = 765.3163 -E_coul = 14708.2832 E_long = -19484.2784 Press = -3.4025 -Volume = 11021.3647 -SHAKE stats (type/ave/delta) on step 250000 - 2 1.08993 6.23978e-07 - 4 0.94494 0 - 5 0.999937 4.88834e-06 - 6 109.47 0.000437851 ----------------- Step 250000 ----- CPU = 703.1925 (sec) ---------------- -TotEng = -3452.3028 KinEng = 634.4117 Temp = 292.8881 -PotEng = -4086.7145 E_bond = 0.7009 E_angle = 2.1564 -E_dihed = 2.1773 E_impro = 0.0000 E_vdwl = 777.3463 -E_coul = 14613.6787 E_long = -19482.7741 Press = 170.8687 -Volume = 10681.4893 -SHAKE stats (type/ave/delta) on step 255000 - 2 1.08998 2.59754e-06 - 4 0.944984 0 - 5 0.999983 1.17442e-05 - 6 109.47 0.00142721 ----------------- Step 255000 ----- CPU = 716.6441 (sec) ---------------- -TotEng = -3393.4349 KinEng = 628.3569 Temp = 290.0927 -PotEng = -4021.7918 E_bond = 1.5053 E_angle = 2.2526 -E_dihed = 0.3034 E_impro = 0.0000 E_vdwl = 775.0018 -E_coul = 14682.5583 E_long = -19483.4131 Press = 65.2287 -Volume = 11008.5082 -SHAKE stats (type/ave/delta) on step 260000 - 2 1.09008 1.8753e-06 - 4 0.945069 0 - 5 1.00007 1.21329e-05 - 6 109.47 0.000996141 ----------------- Step 260000 ----- CPU = 730.5931 (sec) ---------------- -TotEng = -3391.7519 KinEng = 650.9896 Temp = 300.5415 -PotEng = -4042.7415 E_bond = 0.4647 E_angle = 2.9910 -E_dihed = 0.1841 E_impro = 0.0000 E_vdwl = 770.7338 -E_coul = 14667.6243 E_long = -19484.7394 Press = 299.3031 -Volume = 10653.6444 -SHAKE stats (type/ave/delta) on step 265000 - 2 1.09007 7.80295e-07 - 4 0.945058 0 - 5 1.00006 3.69589e-06 - 6 109.47 0.000464785 ----------------- Step 265000 ----- CPU = 744.2746 (sec) ---------------- -TotEng = -3346.9773 KinEng = 646.1896 Temp = 298.3255 -PotEng = -3993.1670 E_bond = 0.8056 E_angle = 3.3269 -E_dihed = 0.8810 E_impro = 0.0000 E_vdwl = 733.2275 -E_coul = 14751.6682 E_long = -19483.0761 Press = -304.1284 -Volume = 10886.1036 -SHAKE stats (type/ave/delta) on step 270000 - 2 1.09005 8.56331e-07 - 4 0.945043 1.44329e-15 - 5 1.00005 3.98488e-06 - 6 109.47 0.000384848 ----------------- Step 270000 ----- CPU = 758.0199 (sec) ---------------- -TotEng = -3411.6809 KinEng = 622.9981 Temp = 287.6187 -PotEng = -4034.6790 E_bond = 0.7628 E_angle = 3.0853 -E_dihed = 0.2003 E_impro = 0.0000 E_vdwl = 729.7636 -E_coul = 14716.8078 E_long = -19485.2987 Press = -1092.5014 -Volume = 10959.9064 -SHAKE stats (type/ave/delta) on step 275000 - 2 1.09002 1.78494e-06 - 4 0.945014 0 - 5 1.00002 8.20341e-06 - 6 109.47 0.000566273 ----------------- Step 275000 ----- CPU = 771.2452 (sec) ---------------- -TotEng = -3415.8406 KinEng = 628.5472 Temp = 290.1806 -PotEng = -4044.3878 E_bond = 1.5831 E_angle = 4.4740 -E_dihed = 0.2077 E_impro = 0.0000 E_vdwl = 758.3872 -E_coul = 14675.8968 E_long = -19484.9365 Press = -700.4252 -Volume = 10971.7842 -SHAKE stats (type/ave/delta) on step 280000 - 2 1.09004 1.05746e-06 - 4 0.94504 0 - 5 1.00004 6.80009e-06 - 6 109.47 0.000459454 ----------------- Step 280000 ----- CPU = 785.4352 (sec) ---------------- -TotEng = -3360.6122 KinEng = 625.6150 Temp = 288.8269 -PotEng = -3986.2272 E_bond = 1.0717 E_angle = 4.2595 -E_dihed = 0.3095 E_impro = 0.0000 E_vdwl = 770.6839 -E_coul = 14720.2120 E_long = -19482.7638 Press = 122.4206 -Volume = 11045.1445 -SHAKE stats (type/ave/delta) on step 285000 - 2 1.08997 2.30042e-06 - 4 0.94497 0 - 5 0.999969 4.51092e-06 - 6 109.47 0.000492748 ----------------- Step 285000 ----- CPU = 800.1822 (sec) ---------------- -TotEng = -3372.4895 KinEng = 665.2040 Temp = 307.1039 -PotEng = -4037.6935 E_bond = 0.9684 E_angle = 4.0160 -E_dihed = 1.5354 E_impro = 0.0000 E_vdwl = 727.9488 -E_coul = 14711.5809 E_long = -19483.7431 Press = -1243.2637 -Volume = 11235.1470 -SHAKE stats (type/ave/delta) on step 290000 - 2 1.09006 2.32466e-06 - 4 0.94505 0 - 5 1.00005 1.198e-05 - 6 109.47 0.00090934 ----------------- Step 290000 ----- CPU = 814.7881 (sec) ---------------- -TotEng = -3355.5790 KinEng = 644.1081 Temp = 297.3646 -PotEng = -3999.6871 E_bond = 1.8360 E_angle = 7.3357 -E_dihed = 1.2404 E_impro = 0.0000 E_vdwl = 748.7079 -E_coul = 14725.6222 E_long = -19484.4293 Press = -114.9430 -Volume = 11013.9543 -SHAKE stats (type/ave/delta) on step 295000 - 2 1.09003 5.8942e-07 - 4 0.945025 5.55112e-16 - 5 1.00003 5.11089e-06 - 6 109.47 0.000361538 ----------------- Step 295000 ----- CPU = 828.7821 (sec) ---------------- -TotEng = -3339.5479 KinEng = 653.4315 Temp = 301.6689 -PotEng = -3992.9794 E_bond = 0.1497 E_angle = 3.2601 -E_dihed = 0.4316 E_impro = 0.0000 E_vdwl = 775.9170 -E_coul = 14710.0372 E_long = -19482.7749 Press = 412.7575 -Volume = 11007.1610 -SHAKE stats (type/ave/delta) on step 300000 - 2 1.08989 1.02969e-06 - 4 0.944908 0 - 5 0.999904 9.99104e-06 - 6 109.47 0.000856099 ----------------- Step 300000 ----- CPU = 843.7637 (sec) ---------------- -TotEng = -3393.8324 KinEng = 657.5807 Temp = 303.5844 -PotEng = -4051.4130 E_bond = 0.0463 E_angle = 3.7668 -E_dihed = 1.3777 E_impro = 0.0000 E_vdwl = 773.5077 -E_coul = 14654.3117 E_long = -19484.4232 Press = -263.7157 -Volume = 11110.9802 -SHAKE stats (type/ave/delta) on step 305000 - 2 1.09006 1.57299e-06 - 4 0.94505 0 - 5 1.00005 1.2963e-05 - 6 109.47 0.000890032 ----------------- Step 305000 ----- CPU = 858.2814 (sec) ---------------- -TotEng = -3347.6689 KinEng = 638.8984 Temp = 294.9594 -PotEng = -3986.5673 E_bond = 0.7328 E_angle = 5.1867 -E_dihed = 1.0939 E_impro = 0.0000 E_vdwl = 782.0337 -E_coul = 14707.3950 E_long = -19483.0093 Press = 669.2497 -Volume = 10956.4941 -SHAKE stats (type/ave/delta) on step 310000 - 2 1.08993 2.61655e-07 - 4 0.944942 1.22125e-15 - 5 0.999939 4.63114e-06 - 6 109.47 0.000366812 ----------------- Step 310000 ----- CPU = 873.1450 (sec) ---------------- -TotEng = -3411.9292 KinEng = 640.3854 Temp = 295.6459 -PotEng = -4052.3146 E_bond = 1.3503 E_angle = 4.2004 -E_dihed = 0.1480 E_impro = 0.0000 E_vdwl = 736.8087 -E_coul = 14688.4725 E_long = -19483.2946 Press = -1225.9823 -Volume = 11093.8031 -SHAKE stats (type/ave/delta) on step 315000 - 2 1.09002 8.2266e-06 - 4 0.945023 0 - 5 1.00002 1.61527e-05 - 6 109.47 0.00129445 ----------------- Step 315000 ----- CPU = 887.6212 (sec) ---------------- -TotEng = -3426.3316 KinEng = 624.3062 Temp = 288.2226 -PotEng = -4050.6378 E_bond = 0.4729 E_angle = 4.4739 -E_dihed = 0.2610 E_impro = 0.0000 E_vdwl = 770.8066 -E_coul = 14657.3381 E_long = -19483.9902 Press = -416.5522 -Volume = 10995.4762 -SHAKE stats (type/ave/delta) on step 320000 - 2 1.09009 7.09265e-07 - 4 0.945079 0 - 5 1.00008 5.30391e-06 - 6 109.47 0.000426605 ----------------- Step 320000 ----- CPU = 902.0739 (sec) ---------------- -TotEng = -3399.7716 KinEng = 617.3023 Temp = 284.9892 -PotEng = -4017.0739 E_bond = 0.0435 E_angle = 7.3572 -E_dihed = 0.5813 E_impro = 0.0000 E_vdwl = 787.7470 -E_coul = 14672.1398 E_long = -19484.9428 Press = 354.4066 -Volume = 10981.6264 -SHAKE stats (type/ave/delta) on step 325000 - 2 1.09001 6.10253e-06 - 4 0.945009 0 - 5 1.00001 9.58967e-06 - 6 109.47 0.000878822 ----------------- Step 325000 ----- CPU = 916.8033 (sec) ---------------- -TotEng = -3330.9083 KinEng = 653.5803 Temp = 301.7376 -PotEng = -3984.4885 E_bond = 0.2466 E_angle = 1.6105 -E_dihed = 2.7416 E_impro = 0.0000 E_vdwl = 759.0780 -E_coul = 14733.7704 E_long = -19481.9357 Press = 522.9974 -Volume = 10778.5637 -SHAKE stats (type/ave/delta) on step 330000 - 2 1.08992 1.60433e-07 - 4 0.944927 0 - 5 0.999923 3.9233e-06 - 6 109.47 0.000376596 ----------------- Step 330000 ----- CPU = 931.3590 (sec) ---------------- -TotEng = -3378.0449 KinEng = 620.6453 Temp = 286.5325 -PotEng = -3998.6902 E_bond = 0.1121 E_angle = 5.3108 -E_dihed = 0.7288 E_impro = 0.0000 E_vdwl = 713.6951 -E_coul = 14765.3425 E_long = -19483.8796 Press = -1110.7418 -Volume = 11161.0140 -SHAKE stats (type/ave/delta) on step 335000 - 2 1.0901 6.01248e-07 - 4 0.945088 0 - 5 1.00009 3.52047e-06 - 6 109.47 0.000388064 ----------------- Step 335000 ----- CPU = 945.0760 (sec) ---------------- -TotEng = -3354.2653 KinEng = 686.8355 Temp = 317.0905 -PotEng = -4041.1008 E_bond = 0.0260 E_angle = 4.6365 -E_dihed = 1.2456 E_impro = 0.0000 E_vdwl = 802.3989 -E_coul = 14636.1789 E_long = -19485.5868 Press = 838.3010 -Volume = 10864.2353 -SHAKE stats (type/ave/delta) on step 340000 - 2 1.08992 1.4442e-06 - 4 0.944932 0 - 5 0.999929 6.54998e-06 - 6 109.47 0.000544546 ----------------- Step 340000 ----- CPU = 959.2027 (sec) ---------------- -TotEng = -3342.7499 KinEng = 638.4648 Temp = 294.7592 -PotEng = -3981.2147 E_bond = 0.9068 E_angle = 4.5789 -E_dihed = 1.0125 E_impro = 0.0000 E_vdwl = 780.0845 -E_coul = 14718.7298 E_long = -19486.5272 Press = 967.1431 -Volume = 10763.9233 -SHAKE stats (type/ave/delta) on step 345000 - 2 1.08999 1.40954e-06 - 4 0.944988 0 - 5 0.999988 7.09035e-06 - 6 109.47 0.000617899 ----------------- Step 345000 ----- CPU = 973.1641 (sec) ---------------- -TotEng = -3410.7172 KinEng = 635.9333 Temp = 293.5905 -PotEng = -4046.6504 E_bond = 0.2737 E_angle = 4.4732 -E_dihed = 0.1509 E_impro = 0.0000 E_vdwl = 809.0549 -E_coul = 14624.4007 E_long = -19485.0039 Press = 569.0128 -Volume = 11130.4720 -SHAKE stats (type/ave/delta) on step 350000 - 2 1.0901 3.49958e-07 - 4 0.945086 0 - 5 1.00009 7.86028e-06 - 6 109.47 0.000657628 ----------------- Step 350000 ----- CPU = 987.4358 (sec) ---------------- -TotEng = -3371.8608 KinEng = 624.4198 Temp = 288.2751 -PotEng = -3996.2806 E_bond = 1.7392 E_angle = 4.2036 -E_dihed = 0.6602 E_impro = 0.0000 E_vdwl = 735.6753 -E_coul = 14746.5263 E_long = -19485.0852 Press = -948.1135 -Volume = 11110.3400 -SHAKE stats (type/ave/delta) on step 355000 - 2 1.09003 4.0669e-07 - 4 0.945029 0 - 5 1.00003 3.89151e-06 - 6 109.47 0.000396413 ----------------- Step 355000 ----- CPU = 1001.3532 (sec) ---------------- -TotEng = -3387.6820 KinEng = 639.8990 Temp = 295.4214 -PotEng = -4027.5810 E_bond = 0.1056 E_angle = 4.5392 -E_dihed = 0.2338 E_impro = 0.0000 E_vdwl = 792.1603 -E_coul = 14660.4581 E_long = -19485.0780 Press = 645.2974 -Volume = 10922.9742 -SHAKE stats (type/ave/delta) on step 360000 - 2 1.08994 1.67725e-06 - 4 0.944947 0 - 5 0.999947 9.50518e-06 - 6 109.47 0.000797186 ----------------- Step 360000 ----- CPU = 1015.3147 (sec) ---------------- -TotEng = -3428.9786 KinEng = 638.1753 Temp = 294.6256 -PotEng = -4067.1539 E_bond = 0.3449 E_angle = 2.8871 -E_dihed = 0.3859 E_impro = 0.0000 E_vdwl = 776.5309 -E_coul = 14637.5355 E_long = -19484.8383 Press = -333.7353 -Volume = 11022.5050 -SHAKE stats (type/ave/delta) on step 365000 - 2 1.08995 1.51527e-06 - 4 0.944957 0 - 5 0.999958 1.15797e-05 - 6 109.47 0.00103454 ----------------- Step 365000 ----- CPU = 1029.7701 (sec) ---------------- -TotEng = -3391.5791 KinEng = 647.9741 Temp = 299.1494 -PotEng = -4039.5532 E_bond = 1.0652 E_angle = 3.1976 -E_dihed = 1.0929 E_impro = 0.0000 E_vdwl = 763.4951 -E_coul = 14676.3871 E_long = -19484.7912 Press = -699.4853 -Volume = 11152.4190 -SHAKE stats (type/ave/delta) on step 370000 - 2 1.08982 1.24825e-06 - 4 0.94484 0 - 5 0.999832 1.3998e-05 - 6 109.47 0.00121199 ----------------- Step 370000 ----- CPU = 1044.3068 (sec) ---------------- -TotEng = -3341.7091 KinEng = 666.8640 Temp = 307.8703 -PotEng = -4008.5731 E_bond = 0.4468 E_angle = 5.1494 -E_dihed = 1.0767 E_impro = 0.0000 E_vdwl = 805.7303 -E_coul = 14661.7073 E_long = -19482.6836 Press = 868.2902 -Volume = 10844.1264 -SHAKE stats (type/ave/delta) on step 375000 - 2 1.09001 2.50088e-06 - 4 0.945006 0 - 5 1.00001 8.53152e-06 - 6 109.47 0.00058934 ----------------- Step 375000 ----- CPU = 1058.6417 (sec) ---------------- -TotEng = -3436.6981 KinEng = 611.1511 Temp = 282.1494 -PotEng = -4047.8492 E_bond = 0.4533 E_angle = 6.2349 -E_dihed = 0.0840 E_impro = 0.0000 E_vdwl = 749.1197 -E_coul = 14681.8067 E_long = -19485.5477 Press = -672.9533 -Volume = 11075.6500 -SHAKE stats (type/ave/delta) on step 380000 - 2 1.09011 3.42561e-06 - 4 0.945099 0 - 5 1.0001 1.21367e-05 - 6 109.47 0.000709966 ----------------- Step 380000 ----- CPU = 1071.4804 (sec) ---------------- -TotEng = -3405.8846 KinEng = 643.7386 Temp = 297.1940 -PotEng = -4049.6232 E_bond = 0.1151 E_angle = 3.6848 -E_dihed = 0.0481 E_impro = 0.0000 E_vdwl = 817.5715 -E_coul = 14613.3499 E_long = -19484.3927 Press = 735.9106 -Volume = 10981.4969 -SHAKE stats (type/ave/delta) on step 385000 - 2 1.09005 5.60398e-07 - 4 0.945042 0 - 5 1.00005 7.17991e-06 - 6 109.47 0.000704571 ----------------- Step 385000 ----- CPU = 1084.3675 (sec) ---------------- -TotEng = -3368.7327 KinEng = 625.1079 Temp = 288.5928 -PotEng = -3993.8406 E_bond = 1.1073 E_angle = 5.0219 -E_dihed = 0.4874 E_impro = 0.0000 E_vdwl = 808.4052 -E_coul = 14674.6326 E_long = -19483.4949 Press = 926.3192 -Volume = 10912.8330 -SHAKE stats (type/ave/delta) on step 390000 - 2 1.08995 1.22248e-06 - 4 0.944961 0 - 5 0.999959 5.62852e-06 - 6 109.47 0.000493522 ----------------- Step 390000 ----- CPU = 1097.8935 (sec) ---------------- -TotEng = -3387.8820 KinEng = 650.7206 Temp = 300.4174 -PotEng = -4038.6026 E_bond = 0.5182 E_angle = 5.2240 -E_dihed = 1.0865 E_impro = 0.0000 E_vdwl = 772.1781 -E_coul = 14667.9993 E_long = -19485.6087 Press = 89.0147 -Volume = 10929.2619 -SHAKE stats (type/ave/delta) on step 395000 - 2 1.09009 5.87708e-07 - 4 0.945077 0 - 5 1.00008 4.59377e-06 - 6 109.47 0.000420898 ----------------- Step 395000 ----- CPU = 1111.1581 (sec) ---------------- -TotEng = -3390.0308 KinEng = 632.6180 Temp = 292.0599 -PotEng = -4022.6488 E_bond = 0.1495 E_angle = 5.4100 -E_dihed = 2.5976 E_impro = 0.0000 E_vdwl = 749.6982 -E_coul = 14703.4339 E_long = -19483.9380 Press = -480.3803 -Volume = 11010.3591 -SHAKE stats (type/ave/delta) on step 400000 - 2 1.08992 1.02199e-07 - 4 0.944929 0 - 5 0.999926 3.77374e-06 - 6 109.47 0.000353972 ----------------- Step 400000 ----- CPU = 1124.2758 (sec) ---------------- -TotEng = -3423.1924 KinEng = 652.2231 Temp = 301.1110 -PotEng = -4075.4155 E_bond = 1.7672 E_angle = 4.2334 -E_dihed = 0.9897 E_impro = 0.0000 E_vdwl = 808.9440 -E_coul = 14594.5986 E_long = -19485.9485 Press = 263.1295 -Volume = 10871.5748 -SHAKE stats (type/ave/delta) on step 405000 - 2 1.08992 1.13826e-06 - 4 0.944927 0 - 5 0.999926 8.69662e-06 - 6 109.47 0.0007663 ----------------- Step 405000 ----- CPU = 1138.3552 (sec) ---------------- -TotEng = -3422.0404 KinEng = 652.0387 Temp = 301.0259 -PotEng = -4074.0791 E_bond = 0.4727 E_angle = 6.3218 -E_dihed = 0.9046 E_impro = 0.0000 E_vdwl = 750.0670 -E_coul = 14652.9719 E_long = -19484.8172 Press = -913.0808 -Volume = 11023.7236 -SHAKE stats (type/ave/delta) on step 410000 - 2 1.08986 5.53442e-07 - 4 0.944875 1.66533e-15 - 5 0.999869 4.99514e-06 - 6 109.47 0.000407644 ----------------- Step 410000 ----- CPU = 1152.4654 (sec) ---------------- -TotEng = -3350.0663 KinEng = 678.2478 Temp = 313.1258 -PotEng = -4028.3141 E_bond = 0.0914 E_angle = 3.6756 -E_dihed = 0.2086 E_impro = 0.0000 E_vdwl = 806.6121 -E_coul = 14642.6086 E_long = -19481.5103 Press = 715.3788 -Volume = 11034.3974 -SHAKE stats (type/ave/delta) on step 415000 - 2 1.09002 9.05879e-08 - 4 0.945015 0 - 5 1.00002 3.81053e-06 - 6 109.47 0.000367389 ----------------- Step 415000 ----- CPU = 1167.1888 (sec) ---------------- -TotEng = -3402.9100 KinEng = 646.7323 Temp = 298.5761 -PotEng = -4049.6422 E_bond = 0.2049 E_angle = 2.8999 -E_dihed = 0.5848 E_impro = 0.0000 E_vdwl = 807.9307 -E_coul = 14621.7035 E_long = -19482.9661 Press = 808.5438 -Volume = 10775.4704 -SHAKE stats (type/ave/delta) on step 420000 - 2 1.08992 6.69657e-07 - 4 0.94493 0 - 5 0.999927 5.33899e-06 - 6 109.47 0.000449877 ----------------- Step 420000 ----- CPU = 1182.1465 (sec) ---------------- -TotEng = -3381.5709 KinEng = 647.9212 Temp = 299.1249 -PotEng = -4029.4920 E_bond = 0.6760 E_angle = 2.6425 -E_dihed = 1.2676 E_impro = 0.0000 E_vdwl = 787.0387 -E_coul = 14664.0793 E_long = -19485.1961 Press = 705.0356 -Volume = 10710.5606 -SHAKE stats (type/ave/delta) on step 425000 - 2 1.08994 2.04534e-06 - 4 0.944944 0 - 5 0.999942 6.59171e-06 - 6 109.47 0.000622941 ----------------- Step 425000 ----- CPU = 1197.5141 (sec) ---------------- -TotEng = -3358.2003 KinEng = 673.3503 Temp = 310.8648 -PotEng = -4031.5505 E_bond = 2.6817 E_angle = 2.8741 -E_dihed = 1.3441 E_impro = 0.0000 E_vdwl = 716.3250 -E_coul = 14725.6301 E_long = -19480.4054 Press = -1136.7317 -Volume = 10769.6707 -SHAKE stats (type/ave/delta) on step 430000 - 2 1.09001 1.87618e-07 - 4 0.945012 0 - 5 1.00001 5.40765e-06 - 6 109.47 0.000473188 ----------------- Step 430000 ----- CPU = 1212.3985 (sec) ---------------- -TotEng = -3325.8045 KinEng = 660.0039 Temp = 304.7032 -PotEng = -3985.8084 E_bond = 0.0881 E_angle = 4.5603 -E_dihed = 1.7041 E_impro = 0.0000 E_vdwl = 731.8665 -E_coul = 14761.5369 E_long = -19485.5644 Press = -399.3240 -Volume = 10897.9644 -SHAKE stats (type/ave/delta) on step 435000 - 2 1.09018 1.19772e-07 - 4 0.945159 0 - 5 1.00017 4.28326e-06 - 6 109.47 0.000378648 ----------------- Step 435000 ----- CPU = 1227.2624 (sec) ---------------- -TotEng = -3405.4791 KinEng = 664.3948 Temp = 306.7303 -PotEng = -4069.8740 E_bond = 0.0670 E_angle = 2.3590 -E_dihed = 0.2369 E_impro = 0.0000 E_vdwl = 828.2998 -E_coul = 14585.1972 E_long = -19486.0339 Press = 778.7688 -Volume = 11021.6545 -SHAKE stats (type/ave/delta) on step 440000 - 2 1.08997 9.99815e-07 - 4 0.944975 0 - 5 0.999974 6.13073e-06 - 6 109.47 0.000468751 ----------------- Step 440000 ----- CPU = 1242.3088 (sec) ---------------- -TotEng = -3352.1916 KinEng = 662.5549 Temp = 305.8809 -PotEng = -4014.7465 E_bond = 0.3234 E_angle = 5.6427 -E_dihed = 0.6079 E_impro = 0.0000 E_vdwl = 794.2691 -E_coul = 14669.8734 E_long = -19485.4631 Press = 44.6873 -Volume = 11315.0109 -SHAKE stats (type/ave/delta) on step 445000 - 2 1.08998 3.55554e-07 - 4 0.944982 0 - 5 0.999982 4.17532e-06 - 6 109.47 0.000370282 ----------------- Step 445000 ----- CPU = 1257.3101 (sec) ---------------- -TotEng = -3419.8569 KinEng = 644.3328 Temp = 297.4683 -PotEng = -4064.1897 E_bond = 1.4909 E_angle = 3.2672 -E_dihed = 0.4243 E_impro = 0.0000 E_vdwl = 834.8251 -E_coul = 14582.7546 E_long = -19486.9518 Press = 1610.6598 -Volume = 10499.1432 -SHAKE stats (type/ave/delta) on step 450000 - 2 1.08982 3.4764e-06 - 4 0.944843 0 - 5 0.999834 1.15633e-05 - 6 109.47 0.00138818 ----------------- Step 450000 ----- CPU = 1272.5898 (sec) ---------------- -TotEng = -3387.7175 KinEng = 629.1381 Temp = 290.4534 -PotEng = -4016.8556 E_bond = 0.1154 E_angle = 4.0556 -E_dihed = 0.1364 E_impro = 0.0000 E_vdwl = 775.5321 -E_coul = 14688.5549 E_long = -19485.2499 Press = -79.8079 -Volume = 11169.2765 -SHAKE stats (type/ave/delta) on step 455000 - 2 1.08996 2.61734e-07 - 4 0.944964 0 - 5 0.999963 5.47126e-06 - 6 109.47 0.00042643 ----------------- Step 455000 ----- CPU = 1287.4510 (sec) ---------------- -TotEng = -3390.8672 KinEng = 650.1185 Temp = 300.1394 -PotEng = -4040.9857 E_bond = 0.3327 E_angle = 4.8935 -E_dihed = 0.3655 E_impro = 0.0000 E_vdwl = 768.5510 -E_coul = 14669.3462 E_long = -19484.4746 Press = -658.5877 -Volume = 11257.8547 -SHAKE stats (type/ave/delta) on step 460000 - 2 1.08992 1.42778e-06 - 4 0.944935 0 - 5 0.999931 7.3122e-06 - 6 109.47 0.000692625 ----------------- Step 460000 ----- CPU = 1302.1524 (sec) ---------------- -TotEng = -3390.0330 KinEng = 665.9828 Temp = 307.4634 -PotEng = -4056.0158 E_bond = 0.5163 E_angle = 4.8350 -E_dihed = 0.5581 E_impro = 0.0000 E_vdwl = 734.4707 -E_coul = 14688.5589 E_long = -19484.9549 Press = -743.6656 -Volume = 10983.6991 -SHAKE stats (type/ave/delta) on step 465000 - 2 1.09002 1.91601e-06 - 4 0.94502 0 - 5 1.00002 4.10873e-06 - 6 109.47 0.000463377 ----------------- Step 465000 ----- CPU = 1316.4789 (sec) ---------------- -TotEng = -3461.5934 KinEng = 632.7046 Temp = 292.0999 -PotEng = -4094.2981 E_bond = 0.5372 E_angle = 4.7447 -E_dihed = 0.5146 E_impro = 0.0000 E_vdwl = 818.7619 -E_coul = 14566.6722 E_long = -19485.5287 Press = 288.4393 -Volume = 11065.7679 -SHAKE stats (type/ave/delta) on step 470000 - 2 1.08988 4.26373e-07 - 4 0.944893 0 - 5 0.999888 4.43181e-06 - 6 109.47 0.000414093 ----------------- Step 470000 ----- CPU = 1331.1303 (sec) ---------------- -TotEng = -3367.1757 KinEng = 672.2731 Temp = 310.3675 -PotEng = -4039.4488 E_bond = 0.0686 E_angle = 6.0900 -E_dihed = 0.1775 E_impro = 0.0000 E_vdwl = 747.3748 -E_coul = 14692.4107 E_long = -19485.5704 Press = -543.7901 -Volume = 10945.6616 -SHAKE stats (type/ave/delta) on step 475000 - 2 1.09001 2.419e-06 - 4 0.945009 1.22125e-15 - 5 1.00001 6.82505e-06 - 6 109.47 0.000675551 ----------------- Step 475000 ----- CPU = 1345.5387 (sec) ---------------- -TotEng = -3356.3720 KinEng = 626.8905 Temp = 289.4157 -PotEng = -3983.2625 E_bond = 0.8886 E_angle = 6.0871 -E_dihed = 0.0685 E_impro = 0.0000 E_vdwl = 780.2802 -E_coul = 14713.3252 E_long = -19483.9121 Press = 814.6896 -Volume = 10728.2640 -SHAKE stats (type/ave/delta) on step 480000 - 2 1.08999 3.7024e-06 - 4 0.944987 0 - 5 0.999987 1.32288e-05 - 6 109.47 0.00149589 ----------------- Step 480000 ----- CPU = 1360.0285 (sec) ---------------- -TotEng = -3394.5206 KinEng = 650.3166 Temp = 300.2308 -PotEng = -4044.8372 E_bond = 0.7741 E_angle = 2.7299 -E_dihed = 1.6724 E_impro = 0.0000 E_vdwl = 750.7112 -E_coul = 14686.3590 E_long = -19487.0837 Press = -522.7034 -Volume = 10975.0918 -SHAKE stats (type/ave/delta) on step 485000 - 2 1.08999 2.15592e-06 - 4 0.94499 0 - 5 0.999991 1.05956e-05 - 6 109.47 0.00100066 ----------------- Step 485000 ----- CPU = 1374.0552 (sec) ---------------- -TotEng = -3386.5290 KinEng = 629.8329 Temp = 290.7741 -PotEng = -4016.3619 E_bond = 0.1154 E_angle = 2.0541 -E_dihed = 0.5722 E_impro = 0.0000 E_vdwl = 769.2471 -E_coul = 14698.5023 E_long = -19486.8530 Press = -89.0521 -Volume = 11099.6251 -SHAKE stats (type/ave/delta) on step 490000 - 2 1.08995 3.78129e-06 - 4 0.944953 0 - 5 0.999952 1.10282e-05 - 6 109.47 0.00148423 ----------------- Step 490000 ----- CPU = 1387.7566 (sec) ---------------- -TotEng = -3364.0105 KinEng = 654.0601 Temp = 301.9591 -PotEng = -4018.0706 E_bond = 0.9178 E_angle = 3.8728 -E_dihed = 0.1365 E_impro = 0.0000 E_vdwl = 765.2406 -E_coul = 14696.4763 E_long = -19484.7145 Press = 428.4948 -Volume = 10752.6694 -SHAKE stats (type/ave/delta) on step 495000 - 2 1.09003 6.54596e-07 - 4 0.945028 0 - 5 1.00003 4.6629e-06 - 6 109.47 0.000474194 ----------------- Step 495000 ----- CPU = 1401.5419 (sec) ---------------- -TotEng = -3449.2554 KinEng = 630.0658 Temp = 290.8817 -PotEng = -4079.3212 E_bond = 0.2459 E_angle = 5.3448 -E_dihed = 0.0547 E_impro = 0.0000 E_vdwl = 816.0602 -E_coul = 14585.3125 E_long = -19486.3392 Press = 366.9972 -Volume = 11064.4408 -SHAKE stats (type/ave/delta) on step 500000 - 2 1.08988 4.58687e-06 - 4 0.944896 0 - 5 0.999892 1.17065e-05 - 6 109.47 0.0013242 ----------------- Step 500000 ----- CPU = 1416.2037 (sec) ---------------- -TotEng = -3329.0004 KinEng = 661.5397 Temp = 305.4122 -PotEng = -3990.5400 E_bond = 0.0800 E_angle = 5.8087 -E_dihed = 0.8248 E_impro = 0.0000 E_vdwl = 722.9975 -E_coul = 14761.4117 E_long = -19481.6627 Press = -505.9368 -Volume = 10907.2259 -SHAKE stats (type/ave/delta) on step 505000 - 2 1.09002 4.20213e-06 - 4 0.945011 0 - 5 1.00002 1.56693e-05 - 6 109.47 0.00147248 ----------------- Step 505000 ----- CPU = 1429.1010 (sec) ---------------- -TotEng = -3408.3154 KinEng = 632.5363 Temp = 292.0222 -PotEng = -4040.8517 E_bond = 1.0854 E_angle = 2.5916 -E_dihed = 0.3284 E_impro = 0.0000 E_vdwl = 728.0241 -E_coul = 14711.1076 E_long = -19483.9889 Press = -865.5307 -Volume = 11092.1373 -SHAKE stats (type/ave/delta) on step 510000 - 2 1.09003 1.4179e-06 - 4 0.945022 0 - 5 1.00003 7.91751e-06 - 6 109.47 0.00066732 ----------------- Step 510000 ----- CPU = 1442.1885 (sec) ---------------- -TotEng = -3358.8182 KinEng = 664.7660 Temp = 306.9017 -PotEng = -4023.5842 E_bond = 0.3706 E_angle = 3.2936 -E_dihed = 0.9598 E_impro = 0.0000 E_vdwl = 730.6253 -E_coul = 14725.6923 E_long = -19484.5258 Press = -657.4969 -Volume = 10924.3126 -SHAKE stats (type/ave/delta) on step 515000 - 2 1.09003 6.39501e-07 - 4 0.945028 0 - 5 1.00003 4.87688e-06 - 6 109.47 0.000435139 ----------------- Step 515000 ----- CPU = 1455.1437 (sec) ---------------- -TotEng = -3421.4987 KinEng = 662.9380 Temp = 306.0578 -PotEng = -4084.4367 E_bond = 0.6960 E_angle = 2.7191 -E_dihed = 0.8142 E_impro = 0.0000 E_vdwl = 793.3884 -E_coul = 14603.0783 E_long = -19485.1328 Press = -74.6317 -Volume = 11077.3375 -SHAKE stats (type/ave/delta) on step 520000 - 2 1.08999 3.41592e-07 - 4 0.944994 0 - 5 0.999994 3.43631e-06 - 6 109.47 0.000416382 ----------------- Step 520000 ----- CPU = 1467.9014 (sec) ---------------- -TotEng = -3350.0753 KinEng = 639.8264 Temp = 295.3879 -PotEng = -3989.9017 E_bond = 0.0796 E_angle = 3.1087 -E_dihed = 1.0931 E_impro = 0.0000 E_vdwl = 785.2019 -E_coul = 14704.3983 E_long = -19483.7834 Press = 576.4971 -Volume = 10967.4981 -SHAKE stats (type/ave/delta) on step 525000 - 2 1.09002 2.42649e-06 - 4 0.945019 0 - 5 1.00002 7.59392e-06 - 6 109.47 0.000498934 ----------------- Step 525000 ----- CPU = 1480.4260 (sec) ---------------- -TotEng = -3370.3845 KinEng = 613.4443 Temp = 283.2081 -PotEng = -3983.8288 E_bond = 0.6725 E_angle = 3.7511 -E_dihed = 0.1444 E_impro = 0.0000 E_vdwl = 711.4449 -E_coul = 14783.3197 E_long = -19483.1613 Press = -989.7666 -Volume = 11060.2102 -SHAKE stats (type/ave/delta) on step 530000 - 2 1.08998 1.40065e-06 - 4 0.944978 0 - 5 0.999978 5.04302e-06 - 6 109.47 0.000551456 ----------------- Step 530000 ----- CPU = 1494.0773 (sec) ---------------- -TotEng = -3369.2270 KinEng = 646.8109 Temp = 298.6124 -PotEng = -4016.0379 E_bond = 1.1894 E_angle = 4.2705 -E_dihed = 1.5625 E_impro = 0.0000 E_vdwl = 765.5043 -E_coul = 14692.7688 E_long = -19481.3334 Press = 46.7969 -Volume = 11092.5999 -SHAKE stats (type/ave/delta) on step 535000 - 2 1.08991 1.13326e-06 - 4 0.944926 3.21965e-15 - 5 0.999922 8.16542e-06 - 6 109.47 0.000831187 ----------------- Step 535000 ----- CPU = 1507.6241 (sec) ---------------- -TotEng = -3341.4594 KinEng = 664.5433 Temp = 306.7989 -PotEng = -4006.0027 E_bond = 0.2696 E_angle = 4.0641 -E_dihed = 0.4841 E_impro = 0.0000 E_vdwl = 759.7161 -E_coul = 14712.4263 E_long = -19482.9629 Press = 1092.5955 -Volume = 10381.4334 -SHAKE stats (type/ave/delta) on step 540000 - 2 1.09007 6.7185e-07 - 4 0.945061 0 - 5 1.00007 4.93983e-06 - 6 109.47 0.000473087 ----------------- Step 540000 ----- CPU = 1521.9048 (sec) ---------------- -TotEng = -3363.2429 KinEng = 665.7130 Temp = 307.3389 -PotEng = -4028.9560 E_bond = 0.2242 E_angle = 3.0027 -E_dihed = 0.2429 E_impro = 0.0000 E_vdwl = 812.1895 -E_coul = 14639.8103 E_long = -19484.4255 Press = 978.2657 -Volume = 10869.7669 -SHAKE stats (type/ave/delta) on step 545000 - 2 1.09012 1.05865e-06 - 4 0.9451 0 - 5 1.00011 6.15725e-06 - 6 109.47 0.00048702 ----------------- Step 545000 ----- CPU = 1536.6115 (sec) ---------------- -TotEng = -3359.0077 KinEng = 659.3130 Temp = 304.3842 -PotEng = -4018.3207 E_bond = 0.4570 E_angle = 1.7205 -E_dihed = 0.3621 E_impro = 0.0000 E_vdwl = 775.0599 -E_coul = 14686.7065 E_long = -19482.6268 Press = 310.0552 -Volume = 10934.3629 -SHAKE stats (type/ave/delta) on step 550000 - 2 1.08995 7.81043e-07 - 4 0.944961 0 - 5 0.999959 5.79338e-06 - 6 109.47 0.000520667 ----------------- Step 550000 ----- CPU = 1550.7616 (sec) ---------------- -TotEng = -3373.7469 KinEng = 622.2561 Temp = 287.2762 -PotEng = -3996.0030 E_bond = 0.5829 E_angle = 4.9636 -E_dihed = 0.3473 E_impro = 0.0000 E_vdwl = 742.6572 -E_coul = 14739.4896 E_long = -19484.0435 Press = 211.7449 -Volume = 10664.4260 -SHAKE stats (type/ave/delta) on step 555000 - 2 1.09001 6.44592e-07 - 4 0.945009 1.11022e-16 - 5 1.00001 4.2585e-06 - 6 109.47 0.00036835 ----------------- Step 555000 ----- CPU = 1564.7089 (sec) ---------------- -TotEng = -3396.8825 KinEng = 640.6325 Temp = 295.7600 -PotEng = -4037.5150 E_bond = 0.2470 E_angle = 6.4307 -E_dihed = 0.4570 E_impro = 0.0000 E_vdwl = 780.0019 -E_coul = 14659.0786 E_long = -19483.7302 Press = 295.1818 -Volume = 10828.3029 -SHAKE stats (type/ave/delta) on step 560000 - 2 1.09009 3.93502e-06 - 4 0.945078 0 - 5 1.00008 9.15124e-06 - 6 109.47 0.000997391 ----------------- Step 560000 ----- CPU = 1579.8461 (sec) ---------------- -TotEng = -3404.9551 KinEng = 623.5795 Temp = 287.8872 -PotEng = -4028.5346 E_bond = 2.4271 E_angle = 4.2522 -E_dihed = 0.5309 E_impro = 0.0000 E_vdwl = 763.3207 -E_coul = 14686.8035 E_long = -19485.8691 Press = -167.5602 -Volume = 10865.9042 -SHAKE stats (type/ave/delta) on step 565000 - 2 1.08998 1.1156e-06 - 4 0.94498 0 - 5 0.999979 7.09335e-06 - 6 109.47 0.000528749 ----------------- Step 565000 ----- CPU = 1595.0116 (sec) ---------------- -TotEng = -3338.2913 KinEng = 695.6389 Temp = 321.1547 -PotEng = -4033.9302 E_bond = 0.7454 E_angle = 5.1019 -E_dihed = 0.5260 E_impro = 0.0000 E_vdwl = 759.5306 -E_coul = 14682.2036 E_long = -19482.0377 Press = -388.5212 -Volume = 10991.6583 -SHAKE stats (type/ave/delta) on step 570000 - 2 1.09002 9.33728e-07 - 4 0.945015 0 - 5 1.00002 5.86954e-06 - 6 109.47 0.000551222 ----------------- Step 570000 ----- CPU = 1609.7679 (sec) ---------------- -TotEng = -3380.5585 KinEng = 620.1578 Temp = 286.3074 -PotEng = -4000.7162 E_bond = 1.0075 E_angle = 3.4105 -E_dihed = 0.2241 E_impro = 0.0000 E_vdwl = 816.9669 -E_coul = 14663.1478 E_long = -19485.4729 Press = 986.1757 -Volume = 10946.2333 -SHAKE stats (type/ave/delta) on step 575000 - 2 1.09004 1.33507e-06 - 4 0.945031 0 - 5 1.00003 4.16172e-06 - 6 109.47 0.000469585 ----------------- Step 575000 ----- CPU = 1624.3390 (sec) ---------------- -TotEng = -3352.8701 KinEng = 645.2760 Temp = 297.9037 -PotEng = -3998.1461 E_bond = 1.4064 E_angle = 4.0970 -E_dihed = 0.2369 E_impro = 0.0000 E_vdwl = 753.9746 -E_coul = 14726.4464 E_long = -19484.3074 Press = -261.4647 -Volume = 10984.4832 -SHAKE stats (type/ave/delta) on step 580000 - 2 1.08998 5.49161e-07 - 4 0.944981 0 - 5 0.999981 5.00505e-06 - 6 109.47 0.000402635 ----------------- Step 580000 ----- CPU = 1638.4643 (sec) ---------------- -TotEng = -3374.4110 KinEng = 647.5820 Temp = 298.9684 -PotEng = -4021.9930 E_bond = 0.4768 E_angle = 5.2314 -E_dihed = 0.2152 E_impro = 0.0000 E_vdwl = 753.4240 -E_coul = 14698.7940 E_long = -19480.1344 Press = -186.5999 -Volume = 11002.0149 -SHAKE stats (type/ave/delta) on step 585000 - 2 1.09001 8.01769e-06 - 4 0.945005 1.88738e-15 - 5 1.00001 1.53693e-05 - 6 109.47 0.000877167 ----------------- Step 585000 ----- CPU = 1652.9301 (sec) ---------------- -TotEng = -3341.7246 KinEng = 668.8581 Temp = 308.7909 -PotEng = -4010.5826 E_bond = 0.2466 E_angle = 4.4982 -E_dihed = 0.3733 E_impro = 0.0000 E_vdwl = 748.9142 -E_coul = 14719.5989 E_long = -19484.2137 Press = -12.6024 -Volume = 10777.1132 -SHAKE stats (type/ave/delta) on step 590000 - 2 1.09003 3.72121e-06 - 4 0.945029 0 - 5 1.00003 1.11731e-05 - 6 109.47 0.000898557 ----------------- Step 590000 ----- CPU = 1666.6179 (sec) ---------------- -TotEng = -3369.3952 KinEng = 699.2040 Temp = 322.8006 -PotEng = -4068.5993 E_bond = 0.3757 E_angle = 2.8187 -E_dihed = 0.1841 E_impro = 0.0000 E_vdwl = 770.4363 -E_coul = 14642.6242 E_long = -19485.0383 Press = -192.3486 -Volume = 10811.6381 -SHAKE stats (type/ave/delta) on step 595000 - 2 1.08997 1.11394e-06 - 4 0.944975 0 - 5 0.999975 5.66003e-06 - 6 109.47 0.000453655 ----------------- Step 595000 ----- CPU = 1680.5842 (sec) ---------------- -TotEng = -3347.6369 KinEng = 639.2395 Temp = 295.1169 -PotEng = -3986.8764 E_bond = 0.8327 E_angle = 4.3575 -E_dihed = 0.4160 E_impro = 0.0000 E_vdwl = 740.7739 -E_coul = 14749.5832 E_long = -19482.8397 Press = -452.1435 -Volume = 11072.6701 -SHAKE stats (type/ave/delta) on step 600000 - 2 1.09004 1.39608e-06 - 4 0.945037 1.77636e-15 - 5 1.00004 5.60639e-06 - 6 109.47 0.000486429 ----------------- Step 600000 ----- CPU = 1694.3622 (sec) ---------------- -TotEng = -3323.8105 KinEng = 668.0938 Temp = 308.4380 -PotEng = -3991.9043 E_bond = 0.2387 E_angle = 6.5810 -E_dihed = 0.3445 E_impro = 0.0000 E_vdwl = 791.0848 -E_coul = 14692.3071 E_long = -19482.4603 Press = 1050.6514 -Volume = 10805.4320 -SHAKE stats (type/ave/delta) on step 605000 - 2 1.09 2.92801e-06 - 4 0.944995 0 - 5 0.999996 7.18194e-06 - 6 109.47 0.000723922 ----------------- Step 605000 ----- CPU = 1708.7457 (sec) ---------------- -TotEng = -3365.2064 KinEng = 652.2402 Temp = 301.1189 -PotEng = -4017.4466 E_bond = 2.8500 E_angle = 3.9225 -E_dihed = 0.2174 E_impro = 0.0000 E_vdwl = 772.3933 -E_coul = 14687.3620 E_long = -19484.1917 Press = 401.0309 -Volume = 11099.2744 -SHAKE stats (type/ave/delta) on step 610000 - 2 1.08996 4.21823e-06 - 4 0.944964 0 - 5 0.999962 6.9246e-06 - 6 109.47 0.000761401 ----------------- Step 610000 ----- CPU = 1723.4926 (sec) ---------------- -TotEng = -3330.6556 KinEng = 678.0181 Temp = 313.0198 -PotEng = -4008.6737 E_bond = 0.9275 E_angle = 6.2207 -E_dihed = 0.1895 E_impro = 0.0000 E_vdwl = 785.3228 -E_coul = 14680.2668 E_long = -19481.6010 Press = 766.5653 -Volume = 10767.0145 -SHAKE stats (type/ave/delta) on step 615000 - 2 1.09005 1.93402e-06 - 4 0.945039 0 - 5 1.00004 1.01124e-05 - 6 109.47 0.000835365 ----------------- Step 615000 ----- CPU = 1738.7136 (sec) ---------------- -TotEng = -3415.8157 KinEng = 636.4685 Temp = 293.8376 -PotEng = -4052.2842 E_bond = 1.5508 E_angle = 6.6163 -E_dihed = 0.9451 E_impro = 0.0000 E_vdwl = 788.0371 -E_coul = 14635.3033 E_long = -19484.7367 Press = 527.0374 -Volume = 10770.0871 -SHAKE stats (type/ave/delta) on step 620000 - 2 1.09011 6.23026e-06 - 4 0.9451 0 - 5 1.00011 1.39613e-05 - 6 109.47 0.00138242 ----------------- Step 620000 ----- CPU = 1752.3408 (sec) ---------------- -TotEng = -3396.0228 KinEng = 651.5846 Temp = 300.8162 -PotEng = -4047.6074 E_bond = 0.9723 E_angle = 7.7036 -E_dihed = 0.6822 E_impro = 0.0000 E_vdwl = 737.5608 -E_coul = 14690.5405 E_long = -19485.0668 Press = -1025.2824 -Volume = 11024.6138 -SHAKE stats (type/ave/delta) on step 625000 - 2 1.09007 5.70647e-06 - 4 0.945064 0 - 5 1.00007 6.93319e-06 - 6 109.47 0.000678979 ----------------- Step 625000 ----- CPU = 1766.0390 (sec) ---------------- -TotEng = -3415.3368 KinEng = 641.5441 Temp = 296.1808 -PotEng = -4056.8809 E_bond = 0.0091 E_angle = 5.5861 -E_dihed = 1.5100 E_impro = 0.0000 E_vdwl = 725.1935 -E_coul = 14695.2087 E_long = -19484.3884 Press = -1171.3587 -Volume = 11000.7362 -SHAKE stats (type/ave/delta) on step 630000 - 2 1.09003 2.16043e-06 - 4 0.945027 0 - 5 1.00003 6.06952e-06 - 6 109.47 0.000575785 ----------------- Step 630000 ----- CPU = 1778.6334 (sec) ---------------- -TotEng = -3426.3793 KinEng = 657.9213 Temp = 303.7417 -PotEng = -4084.3006 E_bond = 0.0875 E_angle = 5.0029 -E_dihed = 0.2823 E_impro = 0.0000 E_vdwl = 781.6958 -E_coul = 14612.8848 E_long = -19484.2539 Press = -814.6387 -Volume = 11324.7769 -SHAKE stats (type/ave/delta) on step 635000 - 2 1.09014 1.96276e-07 - 4 0.945122 0 - 5 1.00013 5.74063e-06 - 6 109.47 0.000414893 ----------------- Step 635000 ----- CPU = 1790.9547 (sec) ---------------- -TotEng = -3429.9888 KinEng = 639.1381 Temp = 295.0701 -PotEng = -4069.1269 E_bond = 0.4323 E_angle = 5.8549 -E_dihed = 1.4838 E_impro = 0.0000 E_vdwl = 769.9967 -E_coul = 14636.1447 E_long = -19483.0392 Press = -57.6115 -Volume = 10749.5135 -SHAKE stats (type/ave/delta) on step 640000 - 2 1.08996 1.78661e-06 - 4 0.944968 0 - 5 0.999967 5.74429e-06 - 6 109.47 0.00063483 ----------------- Step 640000 ----- CPU = 1803.5811 (sec) ---------------- -TotEng = -3379.0598 KinEng = 646.1029 Temp = 298.2855 -PotEng = -4025.1627 E_bond = 0.1057 E_angle = 5.0802 -E_dihed = 0.6866 E_impro = 0.0000 E_vdwl = 774.0216 -E_coul = 14680.3515 E_long = -19485.4083 Press = 42.9618 -Volume = 11020.1067 -SHAKE stats (type/ave/delta) on step 645000 - 2 1.09004 9.38881e-07 - 4 0.945032 0 - 5 1.00003 6.79673e-06 - 6 109.47 0.000491753 ----------------- Step 645000 ----- CPU = 1816.5625 (sec) ---------------- -TotEng = -3337.4486 KinEng = 646.5891 Temp = 298.5100 -PotEng = -3984.0377 E_bond = 0.6837 E_angle = 4.1829 -E_dihed = 2.3373 E_impro = 0.0000 E_vdwl = 769.6854 -E_coul = 14724.0496 E_long = -19484.9765 Press = 550.1005 -Volume = 10807.7081 -SHAKE stats (type/ave/delta) on step 650000 - 2 1.08982 1.24286e-06 - 4 0.944848 0 - 5 0.99984 1.29401e-05 - 6 109.47 0.00102304 ----------------- Step 650000 ----- CPU = 1829.9237 (sec) ---------------- -TotEng = -3338.6244 KinEng = 670.5735 Temp = 309.5828 -PotEng = -4009.1979 E_bond = 0.0430 E_angle = 4.0777 -E_dihed = 0.1123 E_impro = 0.0000 E_vdwl = 733.9241 -E_coul = 14736.9312 E_long = -19484.2862 Press = -566.8324 -Volume = 10979.7486 -SHAKE stats (type/ave/delta) on step 655000 - 2 1.09019 8.00035e-07 - 4 0.945164 0 - 5 1.00017 4.17183e-06 - 6 109.47 0.000501255 ----------------- Step 655000 ----- CPU = 1844.5417 (sec) ---------------- -TotEng = -3340.4378 KinEng = 676.1842 Temp = 312.1731 -PotEng = -4016.6220 E_bond = 0.0799 E_angle = 1.4636 -E_dihed = 0.2775 E_impro = 0.0000 E_vdwl = 730.3116 -E_coul = 14737.2957 E_long = -19486.0502 Press = -689.0841 -Volume = 11111.8886 -SHAKE stats (type/ave/delta) on step 660000 - 2 1.09002 5.21611e-07 - 4 0.945018 0 - 5 1.00002 4.29467e-06 - 6 109.47 0.000356049 ----------------- Step 660000 ----- CPU = 1859.1114 (sec) ---------------- -TotEng = -3330.8598 KinEng = 688.0591 Temp = 317.6554 -PotEng = -4018.9189 E_bond = 0.1588 E_angle = 2.4005 -E_dihed = 0.7369 E_impro = 0.0000 E_vdwl = 779.5975 -E_coul = 14684.4778 E_long = -19486.2903 Press = 429.1985 -Volume = 10932.2984 -SHAKE stats (type/ave/delta) on step 665000 - 2 1.09008 5.66757e-06 - 4 0.945068 0 - 5 1.00007 1.54051e-05 - 6 109.47 0.00095461 ----------------- Step 665000 ----- CPU = 1873.0972 (sec) ---------------- -TotEng = -3324.2085 KinEng = 668.7471 Temp = 308.7396 -PotEng = -3992.9556 E_bond = 0.5034 E_angle = 2.3867 -E_dihed = 1.1916 E_impro = 0.0000 E_vdwl = 752.8741 -E_coul = 14734.4076 E_long = -19484.3189 Press = 192.5312 -Volume = 10912.7906 -SHAKE stats (type/ave/delta) on step 670000 - 2 1.09008 1.50038e-07 - 4 0.945072 0 - 5 1.00008 3.40696e-06 - 6 109.47 0.000384626 ----------------- Step 670000 ----- CPU = 1887.3463 (sec) ---------------- -TotEng = -3356.5837 KinEng = 639.4241 Temp = 295.2021 -PotEng = -3996.0077 E_bond = 0.1900 E_angle = 2.4690 -E_dihed = 0.2703 E_impro = 0.0000 E_vdwl = 747.6433 -E_coul = 14737.2179 E_long = -19483.7983 Press = 15.4925 -Volume = 10967.0412 -SHAKE stats (type/ave/delta) on step 675000 - 2 1.0899 1.66367e-07 - 4 0.944911 0 - 5 0.999906 4.10066e-06 - 6 109.47 0.00042132 ----------------- Step 675000 ----- CPU = 1902.0626 (sec) ---------------- -TotEng = -3423.9882 KinEng = 675.1957 Temp = 311.7168 -PotEng = -4099.1839 E_bond = 0.6182 E_angle = 6.1560 -E_dihed = 1.4043 E_impro = 0.0000 E_vdwl = 793.0696 -E_coul = 14583.1459 E_long = -19483.5779 Press = 11.7747 -Volume = 10819.8726 -SHAKE stats (type/ave/delta) on step 680000 - 2 1.08984 3.4547e-06 - 4 0.94486 0 - 5 0.999853 7.05809e-06 - 6 109.47 0.000640519 ----------------- Step 680000 ----- CPU = 1917.0652 (sec) ---------------- -TotEng = -3382.0324 KinEng = 648.9096 Temp = 299.5813 -PotEng = -4030.9421 E_bond = 0.0912 E_angle = 3.5418 -E_dihed = 0.3152 E_impro = 0.0000 E_vdwl = 773.0556 -E_coul = 14677.9591 E_long = -19485.9049 Press = 525.0382 -Volume = 10752.2642 -SHAKE stats (type/ave/delta) on step 685000 - 2 1.08989 3.54247e-06 - 4 0.944909 1.77636e-15 - 5 0.999902 1.45438e-05 - 6 109.47 0.00116311 ----------------- Step 685000 ----- CPU = 1932.2363 (sec) ---------------- -TotEng = -3325.2091 KinEng = 692.5700 Temp = 319.7379 -PotEng = -4017.7790 E_bond = 0.9224 E_angle = 4.0923 -E_dihed = 0.2925 E_impro = 0.0000 E_vdwl = 773.8885 -E_coul = 14687.1639 E_long = -19484.1386 Press = 321.9600 -Volume = 11127.5323 -SHAKE stats (type/ave/delta) on step 690000 - 2 1.08992 6.33978e-07 - 4 0.944934 0 - 5 0.999931 5.49494e-06 - 6 109.47 0.000491455 ----------------- Step 690000 ----- CPU = 1947.1133 (sec) ---------------- -TotEng = -3349.8030 KinEng = 656.7020 Temp = 303.1788 -PotEng = -4006.5050 E_bond = 0.7664 E_angle = 5.4918 -E_dihed = 1.0823 E_impro = 0.0000 E_vdwl = 763.2978 -E_coul = 14704.8943 E_long = -19482.0375 Press = -57.9033 -Volume = 11130.0184 -SHAKE stats (type/ave/delta) on step 695000 - 2 1.08981 3.60803e-06 - 4 0.944831 0 - 5 0.999822 5.78888e-06 - 6 109.47 0.000533381 ----------------- Step 695000 ----- CPU = 1961.7261 (sec) ---------------- -TotEng = -3365.2736 KinEng = 666.2094 Temp = 307.5680 -PotEng = -4031.4830 E_bond = 0.0686 E_angle = 2.1903 -E_dihed = 0.1142 E_impro = 0.0000 E_vdwl = 749.4699 -E_coul = 14700.4949 E_long = -19483.8210 Press = -195.5241 -Volume = 10912.5905 -SHAKE stats (type/ave/delta) on step 700000 - 2 1.08997 4.99113e-07 - 4 0.944975 0 - 5 0.999975 4.14299e-06 - 6 109.47 0.000380162 ----------------- Step 700000 ----- CPU = 1975.8012 (sec) ---------------- -TotEng = -3314.3115 KinEng = 681.6142 Temp = 314.6800 -PotEng = -3995.9257 E_bond = 0.4610 E_angle = 1.4682 -E_dihed = 0.0500 E_impro = 0.0000 E_vdwl = 746.7997 -E_coul = 14739.2287 E_long = -19483.9333 Press = 276.3115 -Volume = 10868.6164 -SHAKE stats (type/ave/delta) on step 705000 - 2 1.09004 3.59835e-06 - 4 0.945034 0 - 5 1.00004 8.90415e-06 - 6 109.47 0.000791423 ----------------- Step 705000 ----- CPU = 1989.9588 (sec) ---------------- -TotEng = -3323.5165 KinEng = 649.7522 Temp = 299.9703 -PotEng = -3973.2687 E_bond = 1.0326 E_angle = 5.2766 -E_dihed = 0.9114 E_impro = 0.0000 E_vdwl = 680.7514 -E_coul = 14823.7679 E_long = -19485.0085 Press = -1407.5465 -Volume = 11032.3210 -SHAKE stats (type/ave/delta) on step 710000 - 2 1.08992 5.95306e-08 - 4 0.944926 0 - 5 0.999923 4.20571e-06 - 6 109.47 0.000385732 ----------------- Step 710000 ----- CPU = 2004.1603 (sec) ---------------- -TotEng = -3364.7662 KinEng = 637.6770 Temp = 294.3955 -PotEng = -4002.4431 E_bond = 0.7630 E_angle = 1.6166 -E_dihed = 0.1803 E_impro = 0.0000 E_vdwl = 784.6639 -E_coul = 14696.0254 E_long = -19485.6922 Press = 350.3979 -Volume = 11110.2425 -SHAKE stats (type/ave/delta) on step 715000 - 2 1.09017 2.65019e-06 - 4 0.945144 0 - 5 1.00015 4.76132e-06 - 6 109.47 0.000509562 ----------------- Step 715000 ----- CPU = 2018.1413 (sec) ---------------- -TotEng = -3364.2952 KinEng = 661.5848 Temp = 305.4330 -PotEng = -4025.8799 E_bond = 0.4924 E_angle = 3.0287 -E_dihed = 0.1138 E_impro = 0.0000 E_vdwl = 802.6953 -E_coul = 14651.5957 E_long = -19483.8058 Press = 1280.3310 -Volume = 10646.0306 -SHAKE stats (type/ave/delta) on step 720000 - 2 1.08983 5.06007e-06 - 4 0.944855 0 - 5 0.999848 8.70991e-06 - 6 109.47 0.00111461 ----------------- Step 720000 ----- CPU = 2032.0519 (sec) ---------------- -TotEng = -3354.5297 KinEng = 669.8831 Temp = 309.2641 -PotEng = -4024.4128 E_bond = 0.5309 E_angle = 3.1914 -E_dihed = 0.6236 E_impro = 0.0000 E_vdwl = 778.7257 -E_coul = 14677.3757 E_long = -19484.8601 Press = 110.8107 -Volume = 11014.9881 -SHAKE stats (type/ave/delta) on step 725000 - 2 1.09002 1.67207e-06 + 2 1.09002 3.41802e-06 4 0.945021 0 - 5 1.00002 6.30534e-06 - 6 109.47 0.00061836 ----------------- Step 725000 ----- CPU = 2046.1200 (sec) ---------------- -TotEng = -3340.5556 KinEng = 678.1137 Temp = 313.0639 -PotEng = -4018.6693 E_bond = 0.0774 E_angle = 3.7826 -E_dihed = 1.0463 E_impro = 0.0000 E_vdwl = 746.7510 -E_coul = 14714.8674 E_long = -19485.1940 Press = -352.8915 -Volume = 10977.2759 -SHAKE stats (type/ave/delta) on step 730000 - 2 1.09004 2.49739e-06 - 4 0.945036 0 - 5 1.00004 6.92086e-06 - 6 109.47 0.000613237 ----------------- Step 730000 ----- CPU = 2060.1640 (sec) ---------------- -TotEng = -3362.7162 KinEng = 654.7612 Temp = 302.2828 -PotEng = -4017.4774 E_bond = 0.7352 E_angle = 4.2569 -E_dihed = 1.6873 E_impro = 0.0000 E_vdwl = 817.5948 -E_coul = 14643.3532 E_long = -19485.1048 Press = 710.5493 -Volume = 11121.5676 -SHAKE stats (type/ave/delta) on step 735000 - 2 1.08992 3.21205e-07 - 4 0.944929 0 - 5 0.999926 4.80178e-06 - 6 109.47 0.000422471 ----------------- Step 735000 ----- CPU = 2074.0610 (sec) ---------------- -TotEng = -3375.9540 KinEng = 636.7914 Temp = 293.9867 -PotEng = -4012.7454 E_bond = 1.4741 E_angle = 5.8489 -E_dihed = 1.1169 E_impro = 0.0000 E_vdwl = 725.4818 -E_coul = 14737.9388 E_long = -19484.6060 Press = -432.3902 -Volume = 10906.4065 -SHAKE stats (type/ave/delta) on step 740000 - 2 1.09002 5.54356e-07 - 4 0.945017 0 - 5 1.00002 5.01279e-06 - 6 109.47 0.000423854 ----------------- Step 740000 ----- CPU = 2087.8863 (sec) ---------------- -TotEng = -3331.5597 KinEng = 646.3535 Temp = 298.4012 -PotEng = -3977.9133 E_bond = 0.3932 E_angle = 4.2238 -E_dihed = 0.0831 E_impro = 0.0000 E_vdwl = 698.9705 -E_coul = 14798.8993 E_long = -19480.4830 Press = -1213.0200 -Volume = 11200.1792 -SHAKE stats (type/ave/delta) on step 745000 - 2 1.09005 8.06734e-07 - 4 0.945042 0 - 5 1.00005 4.08558e-06 - 6 109.47 0.000483985 ----------------- Step 745000 ----- CPU = 2102.8048 (sec) ---------------- -TotEng = -3356.4365 KinEng = 660.3879 Temp = 304.8805 -PotEng = -4016.8244 E_bond = 0.0142 E_angle = 3.8701 -E_dihed = 0.2434 E_impro = 0.0000 E_vdwl = 745.0097 -E_coul = 14720.1137 E_long = -19486.0755 Press = -374.8995 -Volume = 10883.7978 -SHAKE stats (type/ave/delta) on step 750000 - 2 1.08992 1.33927e-06 - 4 0.944932 0 - 5 0.999929 7.80035e-06 - 6 109.47 0.000679757 ----------------- Step 750000 ----- CPU = 2117.4533 (sec) ---------------- -TotEng = -3406.6318 KinEng = 658.1992 Temp = 303.8700 -PotEng = -4064.8310 E_bond = 0.3887 E_angle = 4.3609 -E_dihed = 0.1331 E_impro = 0.0000 E_vdwl = 724.3507 -E_coul = 14691.1213 E_long = -19485.1857 Press = -1233.1246 -Volume = 11046.0282 -SHAKE stats (type/ave/delta) on step 755000 - 2 1.0899 1.02444e-06 - 4 0.944914 0 - 5 0.999911 6.93694e-06 - 6 109.47 0.000546393 ----------------- Step 755000 ----- CPU = 2131.4337 (sec) ---------------- -TotEng = -3305.7701 KinEng = 674.7983 Temp = 311.5333 -PotEng = -3980.5684 E_bond = 1.5948 E_angle = 4.2719 -E_dihed = 0.1672 E_impro = 0.0000 E_vdwl = 760.6787 -E_coul = 14737.9890 E_long = -19485.2698 Press = 394.7430 -Volume = 10972.3263 -SHAKE stats (type/ave/delta) on step 760000 - 2 1.09003 1.38922e-06 - 4 0.945028 0 - 5 1.00003 8.28845e-06 - 6 109.47 0.000605372 ----------------- Step 760000 ----- CPU = 2145.2148 (sec) ---------------- -TotEng = -3372.0893 KinEng = 641.7223 Temp = 296.2631 -PotEng = -4013.8117 E_bond = 1.6931 E_angle = 1.0754 -E_dihed = 1.3002 E_impro = 0.0000 E_vdwl = 734.3569 -E_coul = 14731.1310 E_long = -19483.3681 Press = -734.2443 -Volume = 11135.3757 -SHAKE stats (type/ave/delta) on step 765000 - 2 1.08997 3.68392e-07 - 4 0.944974 0 - 5 0.999974 4.30167e-06 - 6 109.47 0.000449622 ----------------- Step 765000 ----- CPU = 2158.6580 (sec) ---------------- -TotEng = -3350.8164 KinEng = 655.2226 Temp = 302.4958 -PotEng = -4006.0390 E_bond = 0.7021 E_angle = 3.8007 -E_dihed = 0.0785 E_impro = 0.0000 E_vdwl = 741.5723 -E_coul = 14730.2289 E_long = -19482.4215 Press = -212.3383 -Volume = 10898.0451 -SHAKE stats (type/ave/delta) on step 770000 - 2 1.08992 5.5113e-07 - 4 0.944932 0 - 5 0.999928 8.49535e-06 - 6 109.47 0.000728548 ----------------- Step 770000 ----- CPU = 2171.6445 (sec) ---------------- -TotEng = -3404.6644 KinEng = 663.1412 Temp = 306.1515 -PotEng = -4067.8055 E_bond = 0.4980 E_angle = 1.8294 -E_dihed = 0.4610 E_impro = 0.0000 E_vdwl = 854.9214 -E_coul = 14557.6745 E_long = -19483.1899 Press = 1572.4752 -Volume = 10766.4626 -SHAKE stats (type/ave/delta) on step 775000 - 2 1.08985 4.48507e-06 - 4 0.944866 0 - 5 0.99986 8.19905e-06 - 6 109.47 0.00090855 ----------------- Step 775000 ----- CPU = 2184.6347 (sec) ---------------- -TotEng = -3341.7051 KinEng = 660.4446 Temp = 304.9066 -PotEng = -4002.1498 E_bond = 0.2246 E_angle = 1.5810 -E_dihed = 0.4906 E_impro = 0.0000 E_vdwl = 727.1610 -E_coul = 14753.6843 E_long = -19485.2913 Press = -325.4623 -Volume = 10814.9148 -SHAKE stats (type/ave/delta) on step 780000 - 2 1.08985 8.09403e-07 - 4 0.944874 0 - 5 0.999868 5.69081e-06 - 6 109.47 0.000409383 ----------------- Step 780000 ----- CPU = 2198.6049 (sec) ---------------- -TotEng = -3361.6678 KinEng = 657.1784 Temp = 303.3987 -PotEng = -4018.8462 E_bond = 0.0931 E_angle = 2.6450 -E_dihed = 0.8267 E_impro = 0.0000 E_vdwl = 750.8341 -E_coul = 14711.4438 E_long = -19484.6889 Press = -347.0339 -Volume = 10952.7846 -SHAKE stats (type/ave/delta) on step 785000 - 2 1.09006 2.6017e-06 - 4 0.94505 0 - 5 1.00005 7.46719e-06 - 6 109.47 0.00054446 ----------------- Step 785000 ----- CPU = 2212.3546 (sec) ---------------- -TotEng = -3365.1961 KinEng = 649.5410 Temp = 299.8727 -PotEng = -4014.7371 E_bond = 0.5360 E_angle = 3.1598 -E_dihed = 1.6374 E_impro = 0.0000 E_vdwl = 710.7025 -E_coul = 14750.4453 E_long = -19481.2181 Press = -1152.0022 -Volume = 11123.0462 -SHAKE stats (type/ave/delta) on step 790000 - 2 1.08995 1.73067e-06 - 4 0.944956 2.88658e-15 - 5 0.999954 6.58153e-06 - 6 109.47 0.00104032 ----------------- Step 790000 ----- CPU = 2226.3697 (sec) ---------------- -TotEng = -3411.3972 KinEng = 644.5951 Temp = 297.5894 -PotEng = -4055.9923 E_bond = 0.6755 E_angle = 1.7033 -E_dihed = 0.6952 E_impro = 0.0000 E_vdwl = 789.0770 -E_coul = 14635.9845 E_long = -19484.1278 Press = 207.5628 -Volume = 10959.0199 -SHAKE stats (type/ave/delta) on step 795000 - 2 1.08995 1.30927e-07 - 4 0.944955 0 - 5 0.999954 5.39578e-06 - 6 109.47 0.000430975 ----------------- Step 795000 ----- CPU = 2240.0552 (sec) ---------------- -TotEng = -3353.6068 KinEng = 658.2266 Temp = 303.8826 -PotEng = -4011.8334 E_bond = 0.2038 E_angle = 2.8730 -E_dihed = 1.2321 E_impro = 0.0000 E_vdwl = 776.5255 -E_coul = 14692.5171 E_long = -19485.1848 Press = 600.5668 -Volume = 10850.3104 -SHAKE stats (type/ave/delta) on step 800000 - 2 1.09006 1.30857e-06 - 4 0.945051 0 - 5 1.00006 5.78007e-06 - 6 109.47 0.000469349 ----------------- Step 800000 ----- CPU = 2254.0208 (sec) ---------------- -TotEng = -3355.7773 KinEng = 637.5836 Temp = 294.3524 -PotEng = -3993.3609 E_bond = 0.0954 E_angle = 2.6424 -E_dihed = 0.6531 E_impro = 0.0000 E_vdwl = 777.4235 -E_coul = 14708.6323 E_long = -19482.8076 Press = 328.9856 -Volume = 10955.5071 -SHAKE stats (type/ave/delta) on step 805000 - 2 1.08991 2.60359e-07 - 4 0.944921 0 - 5 0.999918 4.67737e-06 - 6 109.47 0.00039218 ----------------- Step 805000 ----- CPU = 2267.6487 (sec) ---------------- -TotEng = -3385.4046 KinEng = 644.0387 Temp = 297.3325 -PotEng = -4029.4433 E_bond = 1.3818 E_angle = 2.6089 -E_dihed = 0.1268 E_impro = 0.0000 E_vdwl = 713.4838 -E_coul = 14737.0487 E_long = -19484.0933 Press = -948.8764 -Volume = 11026.5266 -SHAKE stats (type/ave/delta) on step 810000 - 2 1.09017 9.59654e-07 - 4 0.945144 0 - 5 1.00015 5.18022e-06 - 6 109.47 0.000460974 ----------------- Step 810000 ----- CPU = 2281.7605 (sec) ---------------- -TotEng = -3397.1219 KinEng = 668.1547 Temp = 308.4661 -PotEng = -4065.2766 E_bond = 0.0012 E_angle = 1.4747 -E_dihed = 0.0403 E_impro = 0.0000 E_vdwl = 775.1348 -E_coul = 14643.8740 E_long = -19485.8017 Press = -15.0169 -Volume = 10918.8458 -SHAKE stats (type/ave/delta) on step 815000 - 2 1.09 2.51244e-06 - 4 0.945003 0 - 5 1 7.69842e-06 - 6 109.47 0.000781532 ----------------- Step 815000 ----- CPU = 2295.6970 (sec) ---------------- -TotEng = -3352.6736 KinEng = 655.3036 Temp = 302.5332 -PotEng = -4007.9772 E_bond = 0.0886 E_angle = 2.5863 -E_dihed = 0.8667 E_impro = 0.0000 E_vdwl = 803.5184 -E_coul = 14669.7447 E_long = -19484.7819 Press = 336.1098 -Volume = 11233.2408 -SHAKE stats (type/ave/delta) on step 820000 - 2 1.09 3.87837e-06 - 4 0.944999 0 - 5 1 1.01742e-05 - 6 109.47 0.00110627 ----------------- Step 820000 ----- CPU = 2309.0556 (sec) ---------------- -TotEng = -3440.9944 KinEng = 627.9410 Temp = 289.9007 -PotEng = -4068.9354 E_bond = 1.1011 E_angle = 1.9335 -E_dihed = 0.2108 E_impro = 0.0000 E_vdwl = 714.4370 -E_coul = 14694.3792 E_long = -19480.9970 Press = -1625.3668 -Volume = 10986.9642 -SHAKE stats (type/ave/delta) on step 825000 - 2 1.09003 1.61834e-06 - 4 0.945029 0 - 5 1.00003 5.75357e-06 - 6 109.47 0.000613053 ----------------- Step 825000 ----- CPU = 2322.4840 (sec) ---------------- -TotEng = -3351.6098 KinEng = 649.4239 Temp = 299.8187 -PotEng = -4001.0338 E_bond = 0.3273 E_angle = 2.6456 -E_dihed = 0.1176 E_impro = 0.0000 E_vdwl = 718.2104 -E_coul = 14763.8909 E_long = -19486.2256 Press = -571.1458 -Volume = 10932.7341 -SHAKE stats (type/ave/delta) on step 830000 - 2 1.09001 2.45873e-07 - 4 0.945013 0 - 5 1.00001 4.22707e-06 - 6 109.47 0.000418313 ----------------- Step 830000 ----- CPU = 2336.2425 (sec) ---------------- -TotEng = -3367.6635 KinEng = 635.9320 Temp = 293.5899 -PotEng = -4003.5955 E_bond = 0.2348 E_angle = 2.8634 -E_dihed = 0.1340 E_impro = 0.0000 E_vdwl = 747.5308 -E_coul = 14728.8764 E_long = -19483.2349 Press = 189.2539 -Volume = 10636.0974 -SHAKE stats (type/ave/delta) on step 835000 - 2 1.08998 7.24818e-07 + 5 1.00002 9.85466e-06 + 6 109.47 0.000893475 +---------------- Step 35000 ----- CPU = 110.4731 (sec) ---------------- +TotEng = -3330.8431 KinEng = 666.9924 Temp = 307.9295 +PotEng = -3997.8355 E_bond = 1.2393 E_angle = 3.2685 +E_dihed = 0.2776 E_impro = 0.0000 E_vdwl = 769.3849 +E_coul = 14752.0678 E_long = -19524.0736 Press = 557.8921 +Volume = 10885.1236 +SHAKE stats (type/ave/delta) on step 40000 + 2 1.09 2.13368e-06 + 4 0.944996 0 + 5 0.999997 4.49843e-06 + 6 109.47 0.000417141 +---------------- Step 40000 ----- CPU = 127.4603 (sec) ---------------- +TotEng = -3387.8514 KinEng = 644.6678 Temp = 297.6230 +PotEng = -4032.5192 E_bond = 0.3489 E_angle = 3.8600 +E_dihed = 0.4734 E_impro = 0.0000 E_vdwl = 759.5596 +E_coul = 14724.5308 E_long = -19521.2918 Press = -498.6007 +Volume = 11126.9727 +SHAKE stats (type/ave/delta) on step 45000 + 2 1.08998 5.11683e-07 4 0.94498 0 - 5 0.999979 4.49723e-06 - 6 109.47 0.000374442 ----------------- Step 835000 ----- CPU = 2350.2971 (sec) ---------------- -TotEng = -3309.2926 KinEng = 667.5438 Temp = 308.1841 -PotEng = -3976.8364 E_bond = 0.6466 E_angle = 3.7915 -E_dihed = 0.4235 E_impro = 0.0000 E_vdwl = 761.5330 -E_coul = 14742.8993 E_long = -19486.1303 Press = 510.8527 -Volume = 10932.0633 -SHAKE stats (type/ave/delta) on step 840000 - 2 1.09015 1.31413e-07 - 4 0.94513 0 - 5 1.00014 4.02888e-06 - 6 109.47 0.000378813 ----------------- Step 840000 ----- CPU = 2364.1002 (sec) ---------------- -TotEng = -3382.7339 KinEng = 657.4492 Temp = 303.5237 -PotEng = -4040.1831 E_bond = 0.3213 E_angle = 6.5477 -E_dihed = 0.5634 E_impro = 0.0000 E_vdwl = 806.2389 -E_coul = 14630.9925 E_long = -19484.8470 Press = 1080.9999 -Volume = 10815.5384 -SHAKE stats (type/ave/delta) on step 845000 - 2 1.09007 1.09536e-06 - 4 0.945063 0 - 5 1.00007 3.89476e-06 - 6 109.47 0.000379625 ----------------- Step 845000 ----- CPU = 2378.6101 (sec) ---------------- -TotEng = -3368.2933 KinEng = 619.7754 Temp = 286.1309 -PotEng = -3988.0687 E_bond = 0.7273 E_angle = 3.8352 -E_dihed = 0.8308 E_impro = 0.0000 E_vdwl = 817.0789 -E_coul = 14671.1704 E_long = -19481.7114 Press = 1216.3266 -Volume = 10944.7281 -SHAKE stats (type/ave/delta) on step 850000 - 2 1.09002 4.17162e-07 - 4 0.945019 0 - 5 1.00002 4.26584e-06 - 6 109.47 0.000382303 ----------------- Step 850000 ----- CPU = 2393.3299 (sec) ---------------- -TotEng = -3346.9720 KinEng = 663.3947 Temp = 306.2686 -PotEng = -4010.3668 E_bond = 0.2237 E_angle = 3.3363 -E_dihed = 0.5765 E_impro = 0.0000 E_vdwl = 716.3859 -E_coul = 14753.0977 E_long = -19483.9868 Press = -617.9778 -Volume = 10799.8523 -SHAKE stats (type/ave/delta) on step 855000 - 2 1.08999 4.72336e-07 - 4 0.944995 0 - 5 0.999996 4.61237e-06 - 6 109.47 0.000454963 ----------------- Step 855000 ----- CPU = 2407.4870 (sec) ---------------- -TotEng = -3336.4731 KinEng = 674.3450 Temp = 311.3240 -PotEng = -4010.8181 E_bond = 0.7071 E_angle = 4.5260 -E_dihed = 1.7455 E_impro = 0.0000 E_vdwl = 732.6255 -E_coul = 14735.1830 E_long = -19485.6052 Press = -15.4377 -Volume = 10757.1928 -SHAKE stats (type/ave/delta) on step 860000 - 2 1.08994 3.16778e-07 - 4 0.944944 0 - 5 0.999942 4.70752e-06 - 6 109.47 0.000431415 ----------------- Step 860000 ----- CPU = 2421.2396 (sec) ---------------- -TotEng = -3325.3682 KinEng = 665.0671 Temp = 307.0407 -PotEng = -3990.4353 E_bond = 0.8670 E_angle = 4.4404 -E_dihed = 0.8322 E_impro = 0.0000 E_vdwl = 719.0308 -E_coul = 14771.7604 E_long = -19487.3661 Press = -495.4322 -Volume = 10865.9924 -SHAKE stats (type/ave/delta) on step 865000 - 2 1.09004 8.43259e-07 - 4 0.945033 0 - 5 1.00004 8.8151e-06 - 6 109.47 0.000550401 ----------------- Step 865000 ----- CPU = 2435.1107 (sec) ---------------- -TotEng = -3415.7524 KinEng = 652.8120 Temp = 301.3829 -PotEng = -4068.5644 E_bond = 0.2192 E_angle = 2.3499 -E_dihed = 0.7548 E_impro = 0.0000 E_vdwl = 757.5970 -E_coul = 14656.8712 E_long = -19486.3565 Press = -661.8324 -Volume = 10986.7508 -SHAKE stats (type/ave/delta) on step 870000 - 2 1.09002 1.0451e-07 - 4 0.945018 0 - 5 1.00002 3.77822e-06 - 6 109.47 0.000367108 ----------------- Step 870000 ----- CPU = 2448.7989 (sec) ---------------- -TotEng = -3321.4763 KinEng = 639.8058 Temp = 295.3783 -PotEng = -3961.2821 E_bond = 0.0845 E_angle = 2.6998 -E_dihed = 0.2901 E_impro = 0.0000 E_vdwl = 744.7681 -E_coul = 14774.4982 E_long = -19483.6229 Press = 148.7128 -Volume = 10940.2753 -SHAKE stats (type/ave/delta) on step 875000 - 2 1.08998 3.08749e-06 - 4 0.944981 0 - 5 0.99998 1.23847e-05 - 6 109.47 0.000970864 ----------------- Step 875000 ----- CPU = 2463.0632 (sec) ---------------- -TotEng = -3392.4955 KinEng = 657.0351 Temp = 303.3326 -PotEng = -4049.5306 E_bond = 1.1071 E_angle = 3.3178 -E_dihed = 0.6646 E_impro = 0.0000 E_vdwl = 753.8746 -E_coul = 14677.8348 E_long = -19486.3295 Press = -12.6762 -Volume = 10816.5188 -SHAKE stats (type/ave/delta) on step 880000 - 2 1.09018 2.21074e-06 - 4 0.945157 0 - 5 1.00017 8.04613e-06 - 6 109.47 0.000776281 ----------------- Step 880000 ----- CPU = 2476.8651 (sec) ---------------- -TotEng = -3379.8024 KinEng = 644.1037 Temp = 297.3626 -PotEng = -4023.9062 E_bond = 0.3805 E_angle = 2.7015 -E_dihed = 0.8738 E_impro = 0.0000 E_vdwl = 764.0358 -E_coul = 14694.0619 E_long = -19485.9597 Press = 342.5056 -Volume = 10803.4594 -SHAKE stats (type/ave/delta) on step 885000 - 2 1.0901 4.72403e-06 - 4 0.945083 0 - 5 1.00009 6.7424e-06 - 6 109.47 0.000630644 ----------------- Step 885000 ----- CPU = 2490.8648 (sec) ---------------- -TotEng = -3323.3187 KinEng = 667.8219 Temp = 308.3125 -PotEng = -3991.1406 E_bond = 0.7006 E_angle = 2.6373 -E_dihed = 0.1141 E_impro = 0.0000 E_vdwl = 776.6817 -E_coul = 14713.0198 E_long = -19484.2941 Press = 289.4808 -Volume = 11087.2728 -SHAKE stats (type/ave/delta) on step 890000 - 2 1.08986 2.74445e-06 - 4 0.94488 0 - 5 0.999875 1.10406e-05 - 6 109.47 0.000808667 ----------------- Step 890000 ----- CPU = 2504.3406 (sec) ---------------- -TotEng = -3414.1352 KinEng = 642.5545 Temp = 296.6473 -PotEng = -4056.6898 E_bond = 0.0503 E_angle = 4.0744 -E_dihed = 0.6602 E_impro = 0.0000 E_vdwl = 837.1682 -E_coul = 14584.9479 E_long = -19483.5907 Press = 817.5435 -Volume = 11015.6704 -SHAKE stats (type/ave/delta) on step 895000 - 2 1.09 6.61486e-07 - 4 0.944994 1.11022e-15 - 5 0.999997 7.01016e-06 - 6 109.47 0.000662745 ----------------- Step 895000 ----- CPU = 2517.9408 (sec) ---------------- -TotEng = -3432.3049 KinEng = 640.3020 Temp = 295.6074 -PotEng = -4072.6069 E_bond = 0.8253 E_angle = 5.3087 -E_dihed = 0.6118 E_impro = 0.0000 E_vdwl = 748.9569 -E_coul = 14658.6385 E_long = -19486.9481 Press = -689.9430 -Volume = 10888.0721 -SHAKE stats (type/ave/delta) on step 900000 - 2 1.08986 2.09582e-06 - 4 0.94488 0 - 5 0.999873 1.16656e-05 - 6 109.47 0.0012268 ----------------- Step 900000 ----- CPU = 2531.3059 (sec) ---------------- -TotEng = -3405.4865 KinEng = 618.3108 Temp = 285.4548 -PotEng = -4023.7973 E_bond = 0.2080 E_angle = 3.7608 -E_dihed = 0.4826 E_impro = 0.0000 E_vdwl = 780.9632 -E_coul = 14674.4365 E_long = -19483.6484 Press = 154.1680 -Volume = 11028.0401 -SHAKE stats (type/ave/delta) on step 905000 - 2 1.09013 2.60527e-06 - 4 0.945115 0 - 5 1.00012 1.06261e-05 - 6 109.47 0.000820239 ----------------- Step 905000 ----- CPU = 2545.0900 (sec) ---------------- -TotEng = -3396.4834 KinEng = 653.9132 Temp = 301.8913 -PotEng = -4050.3966 E_bond = 0.4560 E_angle = 3.8228 -E_dihed = 0.0854 E_impro = 0.0000 E_vdwl = 790.3947 -E_coul = 14638.6025 E_long = -19483.7579 Press = -143.1769 -Volume = 11213.0696 -SHAKE stats (type/ave/delta) on step 910000 - 2 1.09006 3.99879e-07 - 4 0.945051 0 - 5 1.00006 5.16015e-06 - 6 109.47 0.000469687 ----------------- Step 910000 ----- CPU = 2558.9956 (sec) ---------------- -TotEng = -3394.2508 KinEng = 650.5030 Temp = 300.3169 -PotEng = -4044.7538 E_bond = 0.4432 E_angle = 2.5891 -E_dihed = 1.0908 E_impro = 0.0000 E_vdwl = 750.3812 -E_coul = 14684.0787 E_long = -19483.3368 Press = -439.4800 -Volume = 10803.1259 -SHAKE stats (type/ave/delta) on step 915000 - 2 1.08994 1.0815e-07 - 4 0.94495 0 - 5 0.999949 4.40983e-06 - 6 109.47 0.000473945 ----------------- Step 915000 ----- CPU = 2572.7734 (sec) ---------------- -TotEng = -3367.0022 KinEng = 659.4306 Temp = 304.4385 -PotEng = -4026.4328 E_bond = 1.2513 E_angle = 4.0241 -E_dihed = 0.5954 E_impro = 0.0000 E_vdwl = 796.9394 -E_coul = 14654.4163 E_long = -19483.6594 Press = 791.7861 -Volume = 10855.9240 -SHAKE stats (type/ave/delta) on step 920000 - 2 1.09006 1.82371e-07 - 4 0.945051 0 - 5 1.00006 4.3495e-06 - 6 109.47 0.000406008 ----------------- Step 920000 ----- CPU = 2586.6505 (sec) ---------------- -TotEng = -3326.8076 KinEng = 655.9223 Temp = 302.8188 -PotEng = -3982.7299 E_bond = 1.1127 E_angle = 2.4172 -E_dihed = 0.5691 E_impro = 0.0000 E_vdwl = 761.5479 -E_coul = 14736.1248 E_long = -19484.5017 Press = 572.8236 -Volume = 11105.9672 -SHAKE stats (type/ave/delta) on step 925000 - 2 1.0899 2.08212e-06 - 4 0.944915 0 - 5 0.99991 1.13261e-05 - 6 109.47 0.000899517 ----------------- Step 925000 ----- CPU = 2600.6643 (sec) ---------------- -TotEng = -3325.1301 KinEng = 675.5440 Temp = 311.8776 -PotEng = -4000.6741 E_bond = 0.4690 E_angle = 3.3752 -E_dihed = 0.4002 E_impro = 0.0000 E_vdwl = 771.5231 -E_coul = 14708.9766 E_long = -19485.4182 Press = 169.8890 -Volume = 11062.1614 -SHAKE stats (type/ave/delta) on step 930000 - 2 1.08998 8.33159e-07 - 4 0.944981 1.33227e-15 - 5 0.999981 4.75462e-06 - 6 109.47 0.000455107 ----------------- Step 930000 ----- CPU = 2614.8792 (sec) ---------------- -TotEng = -3345.9947 KinEng = 676.7744 Temp = 312.4456 -PotEng = -4022.7692 E_bond = 0.1218 E_angle = 2.2151 -E_dihed = 0.7007 E_impro = 0.0000 E_vdwl = 757.2636 -E_coul = 14702.8310 E_long = -19485.9013 Press = 208.1226 -Volume = 10710.3152 -SHAKE stats (type/ave/delta) on step 935000 - 2 1.09005 1.44996e-06 - 4 0.945042 0 - 5 1.00005 6.79146e-06 - 6 109.47 0.000681915 ----------------- Step 935000 ----- CPU = 2629.0692 (sec) ---------------- -TotEng = -3385.4732 KinEng = 662.5305 Temp = 305.8696 -PotEng = -4048.0037 E_bond = 0.3087 E_angle = 2.8197 -E_dihed = 0.1290 E_impro = 0.0000 E_vdwl = 781.9877 -E_coul = 14651.8484 E_long = -19485.0972 Press = 289.6308 -Volume = 10842.9767 -SHAKE stats (type/ave/delta) on step 940000 - 2 1.08991 2.29659e-06 - 4 0.944918 0 - 5 0.999915 8.11554e-06 - 6 109.47 0.000740376 ----------------- Step 940000 ----- CPU = 2643.4601 (sec) ---------------- -TotEng = -3358.1322 KinEng = 641.7883 Temp = 296.2936 -PotEng = -3999.9206 E_bond = 0.5905 E_angle = 4.4617 -E_dihed = 0.9284 E_impro = 0.0000 E_vdwl = 756.1212 -E_coul = 14719.8562 E_long = -19481.8786 Press = -419.3506 -Volume = 11098.1762 -SHAKE stats (type/ave/delta) on step 945000 - 2 1.09 2.21231e-06 - 4 0.944997 0 - 5 0.999997 5.59871e-06 - 6 109.47 0.000419566 ----------------- Step 945000 ----- CPU = 2657.5985 (sec) ---------------- -TotEng = -3443.3277 KinEng = 649.2174 Temp = 299.7234 -PotEng = -4092.5451 E_bond = 1.8054 E_angle = 1.6298 -E_dihed = 1.0543 E_impro = 0.0000 E_vdwl = 711.6578 -E_coul = 14677.0907 E_long = -19485.7831 Press = -1673.7876 -Volume = 10993.7769 -SHAKE stats (type/ave/delta) on step 950000 - 2 1.08995 1.28169e-06 - 4 0.944952 0 - 5 0.999951 6.9188e-06 - 6 109.47 0.000574049 ----------------- Step 950000 ----- CPU = 2671.6919 (sec) ---------------- -TotEng = -3357.1718 KinEng = 660.3606 Temp = 304.8678 -PotEng = -4017.5325 E_bond = 0.4694 E_angle = 6.1456 -E_dihed = 0.3957 E_impro = 0.0000 E_vdwl = 796.4453 -E_coul = 14662.8972 E_long = -19483.8858 Press = 823.9673 -Volume = 10897.5569 -SHAKE stats (type/ave/delta) on step 955000 - 2 1.08996 2.62082e-07 - 4 0.944964 1.66533e-15 - 5 0.999963 3.76665e-06 - 6 109.47 0.000406271 ----------------- Step 955000 ----- CPU = 2685.8273 (sec) ---------------- -TotEng = -3347.3213 KinEng = 632.2496 Temp = 291.8899 -PotEng = -3979.5709 E_bond = 1.4618 E_angle = 6.4191 -E_dihed = 0.3653 E_impro = 0.0000 E_vdwl = 798.4393 -E_coul = 14699.0972 E_long = -19485.3537 Press = 1452.8215 -Volume = 10754.0668 -SHAKE stats (type/ave/delta) on step 960000 - 2 1.09006 2.54369e-07 - 4 0.945056 0 - 5 1.00006 4.14308e-06 - 6 109.47 0.000395679 ----------------- Step 960000 ----- CPU = 2699.6742 (sec) ---------------- -TotEng = -3343.1951 KinEng = 680.2003 Temp = 314.0272 -PotEng = -4023.3954 E_bond = 0.2046 E_angle = 8.0991 -E_dihed = 1.9659 E_impro = 0.0000 E_vdwl = 803.9050 -E_coul = 14647.5886 E_long = -19485.1585 Press = 434.7522 -Volume = 11135.5194 -SHAKE stats (type/ave/delta) on step 965000 - 2 1.09001 2.28254e-06 - 4 0.945008 0 - 5 1.00001 3.68503e-06 - 6 109.47 0.000375409 ----------------- Step 965000 ----- CPU = 2713.9090 (sec) ---------------- -TotEng = -3404.8430 KinEng = 659.7819 Temp = 304.6007 -PotEng = -4064.6250 E_bond = 0.8444 E_angle = 9.9149 -E_dihed = 0.4884 E_impro = 0.0000 E_vdwl = 767.6396 -E_coul = 14639.5425 E_long = -19483.0547 Press = -183.7644 -Volume = 10908.1331 -SHAKE stats (type/ave/delta) on step 970000 - 2 1.08996 5.39218e-07 - 4 0.944966 0 - 5 0.999965 4.18653e-06 - 6 109.47 0.000390277 ----------------- Step 970000 ----- CPU = 2727.9677 (sec) ---------------- -TotEng = -3370.1529 KinEng = 660.8433 Temp = 305.0907 -PotEng = -4030.9962 E_bond = 0.0130 E_angle = 8.3932 -E_dihed = 0.3135 E_impro = 0.0000 E_vdwl = 786.3878 -E_coul = 14656.8565 E_long = -19482.9603 Press = 143.2199 -Volume = 11039.1817 -SHAKE stats (type/ave/delta) on step 975000 - 2 1.09007 6.26743e-06 - 4 0.945065 0 - 5 1.00007 9.73869e-06 - 6 109.47 0.000972893 ----------------- Step 975000 ----- CPU = 2743.4923 (sec) ---------------- -TotEng = -3384.2440 KinEng = 664.7867 Temp = 306.9112 -PotEng = -4049.0308 E_bond = 0.1109 E_angle = 6.0523 -E_dihed = 0.4313 E_impro = 0.0000 E_vdwl = 861.4651 -E_coul = 14567.5295 E_long = -19484.6199 Press = 1971.6975 -Volume = 10743.7388 -SHAKE stats (type/ave/delta) on step 980000 - 2 1.09008 1.07702e-06 - 4 0.94507 0 - 5 1.00007 5.47559e-06 - 6 109.47 0.000528422 ----------------- Step 980000 ----- CPU = 2757.8867 (sec) ---------------- -TotEng = -3463.9776 KinEng = 625.0570 Temp = 288.5693 -PotEng = -4089.0346 E_bond = 0.6279 E_angle = 3.1387 -E_dihed = 0.1836 E_impro = 0.0000 E_vdwl = 830.8585 -E_coul = 14563.6702 E_long = -19487.5135 Press = 1332.2485 -Volume = 10769.1687 -SHAKE stats (type/ave/delta) on step 985000 - 2 1.09 2.2897e-06 - 4 0.945001 1.55431e-15 - 5 1 5.89767e-06 - 6 109.47 0.000515256 ----------------- Step 985000 ----- CPU = 2771.9580 (sec) ---------------- -TotEng = -3375.6832 KinEng = 658.4165 Temp = 303.9703 -PotEng = -4034.0997 E_bond = 0.1028 E_angle = 6.2239 -E_dihed = 0.1569 E_impro = 0.0000 E_vdwl = 787.2593 -E_coul = 14656.3498 E_long = -19484.1924 Press = 687.3417 -Volume = 10653.5070 -SHAKE stats (type/ave/delta) on step 990000 - 2 1.08997 6.2739e-07 - 4 0.944974 0 - 5 0.999973 5.40736e-06 - 6 109.47 0.000398439 ----------------- Step 990000 ----- CPU = 2785.8958 (sec) ---------------- -TotEng = -3395.4659 KinEng = 647.3617 Temp = 298.8667 -PotEng = -4042.8276 E_bond = 0.7000 E_angle = 2.3545 -E_dihed = 1.5556 E_impro = 0.0000 E_vdwl = 790.0213 -E_coul = 14647.0511 E_long = -19484.5100 Press = 165.0496 -Volume = 11067.3841 -SHAKE stats (type/ave/delta) on step 995000 - 2 1.08993 5.62845e-06 - 4 0.944936 0 - 5 0.999938 1.68549e-05 - 6 109.47 0.00104901 ----------------- Step 995000 ----- CPU = 2800.8064 (sec) ---------------- -TotEng = -3372.5412 KinEng = 647.1102 Temp = 298.7506 -PotEng = -4019.6514 E_bond = 0.6271 E_angle = 6.1806 -E_dihed = 0.2944 E_impro = 0.0000 E_vdwl = 774.1613 -E_coul = 14682.6551 E_long = -19483.5700 Press = 155.4296 -Volume = 10852.4682 -SHAKE stats (type/ave/delta) on step 1000000 - 2 1.08995 2.09497e-06 - 4 0.94496 0 - 5 0.999959 5.003e-06 - 6 109.47 0.000721597 ----------------- Step 1000000 ----- CPU = 2814.8585 (sec) ---------------- -TotEng = -3374.8023 KinEng = 640.9879 Temp = 295.9241 -PotEng = -4015.7902 E_bond = 1.5038 E_angle = 5.7053 -E_dihed = 0.6079 E_impro = 0.0000 E_vdwl = 736.1284 -E_coul = 14727.0929 E_long = -19486.8285 Press = -323.3007 -Volume = 10766.0098 -SHAKE stats (type/ave/delta) on step 1005000 - 2 1.08989 3.28531e-06 - 4 0.944909 0 - 5 0.999904 5.11098e-06 - 6 109.47 0.000426266 ----------------- Step 1005000 ----- CPU = 2827.6698 (sec) ---------------- -TotEng = -3365.7960 KinEng = 648.4934 Temp = 299.3891 -PotEng = -4014.2893 E_bond = 0.7193 E_angle = 2.7344 -E_dihed = 0.4973 E_impro = 0.0000 E_vdwl = 682.9197 -E_coul = 14782.6634 E_long = -19483.8234 Press = -2134.0121 -Volume = 11216.3818 -SHAKE stats (type/ave/delta) on step 1010000 - 2 1.08999 6.34146e-07 - 4 0.944993 0 - 5 0.999994 4.33858e-06 - 6 109.47 0.000495736 ----------------- Step 1010000 ----- CPU = 2840.4521 (sec) ---------------- -TotEng = -3398.4927 KinEng = 652.9499 Temp = 301.4465 -PotEng = -4051.4425 E_bond = 0.2246 E_angle = 4.9267 -E_dihed = 0.7574 E_impro = 0.0000 E_vdwl = 832.9324 -E_coul = 14591.7982 E_long = -19482.0819 Press = 1345.0484 -Volume = 10793.6061 -SHAKE stats (type/ave/delta) on step 1015000 - 2 1.09007 1.4913e-06 - 4 0.94506 0 - 5 1.00006 5.97016e-06 - 6 109.47 0.000610807 ----------------- Step 1015000 ----- CPU = 2853.5229 (sec) ---------------- -TotEng = -3332.4756 KinEng = 645.4735 Temp = 297.9949 -PotEng = -3977.9491 E_bond = 0.2096 E_angle = 5.9444 -E_dihed = 0.2219 E_impro = 0.0000 E_vdwl = 805.1715 -E_coul = 14693.8065 E_long = -19483.3030 Press = 1130.2967 -Volume = 10872.7471 -SHAKE stats (type/ave/delta) on step 1020000 - 2 1.09012 5.66982e-07 - 4 0.945101 0 - 5 1.00011 4.44863e-06 - 6 109.47 0.000404566 ----------------- Step 1020000 ----- CPU = 2866.8275 (sec) ---------------- -TotEng = -3339.0855 KinEng = 667.4212 Temp = 308.1275 -PotEng = -4006.5066 E_bond = 0.7117 E_angle = 4.9020 -E_dihed = 0.8329 E_impro = 0.0000 E_vdwl = 771.1913 -E_coul = 14698.3922 E_long = -19482.5367 Press = -24.0312 -Volume = 11290.6428 -SHAKE stats (type/ave/delta) on step 1025000 - 2 1.09001 2.03729e-07 - 4 0.945009 0 - 5 1.00001 3.70729e-06 - 6 109.47 0.000330615 ----------------- Step 1025000 ----- CPU = 2880.0549 (sec) ---------------- -TotEng = -3343.9446 KinEng = 668.8639 Temp = 308.7936 -PotEng = -4012.8086 E_bond = 2.2426 E_angle = 2.2858 -E_dihed = 0.2511 E_impro = 0.0000 E_vdwl = 793.1805 -E_coul = 14672.7130 E_long = -19483.4817 Press = 250.3674 -Volume = 11004.7277 -SHAKE stats (type/ave/delta) on step 1030000 - 2 1.09007 1.42736e-07 - 4 0.945058 3.88578e-15 - 5 1.00006 4.4882e-06 - 6 109.47 0.000371697 ----------------- Step 1030000 ----- CPU = 2894.7537 (sec) ---------------- -TotEng = -3380.3103 KinEng = 648.6868 Temp = 299.4784 -PotEng = -4028.9971 E_bond = 1.4122 E_angle = 4.5801 -E_dihed = 0.5105 E_impro = 0.0000 E_vdwl = 813.7628 -E_coul = 14633.1367 E_long = -19482.3993 Press = 546.6103 -Volume = 11023.2120 -SHAKE stats (type/ave/delta) on step 1035000 - 2 1.09001 1.83094e-06 - 4 0.945008 1.22125e-15 - 5 1.00001 5.77383e-06 - 6 109.47 0.000593651 ----------------- Step 1035000 ----- CPU = 2908.8363 (sec) ---------------- -TotEng = -3387.5660 KinEng = 629.8227 Temp = 290.7695 -PotEng = -4017.3888 E_bond = 0.4403 E_angle = 3.3107 -E_dihed = 0.4526 E_impro = 0.0000 E_vdwl = 745.1226 -E_coul = 14719.2098 E_long = -19485.9247 Press = 91.1251 -Volume = 10799.0136 -SHAKE stats (type/ave/delta) on step 1040000 - 2 1.09009 5.14966e-06 - 4 0.94508 1.55431e-15 - 5 1.00009 1.76722e-05 - 6 109.47 0.00164354 ----------------- Step 1040000 ----- CPU = 2922.6412 (sec) ---------------- -TotEng = -3386.3119 KinEng = 644.7466 Temp = 297.6593 -PotEng = -4031.0585 E_bond = 0.7818 E_angle = 2.6825 -E_dihed = 0.2114 E_impro = 0.0000 E_vdwl = 785.0717 -E_coul = 14665.1697 E_long = -19484.9755 Press = -26.3000 -Volume = 11099.1792 -SHAKE stats (type/ave/delta) on step 1045000 - 2 1.08993 3.15867e-07 - 4 0.944936 0 - 5 0.999933 5.143e-06 - 6 109.47 0.000382776 ----------------- Step 1045000 ----- CPU = 2936.4985 (sec) ---------------- -TotEng = -3365.1606 KinEng = 648.1353 Temp = 299.2238 -PotEng = -4013.2959 E_bond = 0.2379 E_angle = 5.5665 -E_dihed = 0.3072 E_impro = 0.0000 E_vdwl = 748.6703 -E_coul = 14716.6374 E_long = -19484.7153 Press = -292.9965 -Volume = 10793.7723 -SHAKE stats (type/ave/delta) on step 1050000 - 2 1.09002 1.58686e-06 - 4 0.94502 0 - 5 1.00002 6.17337e-06 - 6 109.47 0.000671886 ----------------- Step 1050000 ----- CPU = 2950.4964 (sec) ---------------- -TotEng = -3358.4256 KinEng = 655.2053 Temp = 302.4878 -PotEng = -4013.6308 E_bond = 0.0887 E_angle = 5.5751 -E_dihed = 0.9441 E_impro = 0.0000 E_vdwl = 750.1182 -E_coul = 14710.8107 E_long = -19481.1676 Press = -581.1457 -Volume = 11071.3674 -SHAKE stats (type/ave/delta) on step 1055000 - 2 1.09015 1.40462e-06 - 4 0.945128 0 - 5 1.00014 6.49352e-06 - 6 109.47 0.000560494 ----------------- Step 1055000 ----- CPU = 2964.6153 (sec) ---------------- -TotEng = -3370.8016 KinEng = 656.3326 Temp = 303.0083 -PotEng = -4027.1343 E_bond = 2.0252 E_angle = 2.5159 -E_dihed = 0.0323 E_impro = 0.0000 E_vdwl = 762.8749 -E_coul = 14687.2449 E_long = -19481.8275 Press = -477.6239 -Volume = 11125.8305 -SHAKE stats (type/ave/delta) on step 1060000 - 2 1.09002 1.87671e-06 - 4 0.945016 0 - 5 1.00002 7.10172e-06 - 6 109.47 0.000781175 ----------------- Step 1060000 ----- CPU = 2978.6547 (sec) ---------------- -TotEng = -3381.6583 KinEng = 678.6854 Temp = 313.3278 -PotEng = -4060.3437 E_bond = 0.7004 E_angle = 2.0220 -E_dihed = 1.3981 E_impro = 0.0000 E_vdwl = 764.5640 -E_coul = 14655.6490 E_long = -19484.6772 Press = -352.3180 -Volume = 10977.1701 -SHAKE stats (type/ave/delta) on step 1065000 - 2 1.09001 3.11725e-06 - 4 0.945005 0 - 5 1 9.57048e-06 - 6 109.47 0.0010386 ----------------- Step 1065000 ----- CPU = 2992.5415 (sec) ---------------- -TotEng = -3411.9452 KinEng = 638.5351 Temp = 294.7917 -PotEng = -4050.4803 E_bond = 0.9066 E_angle = 3.1117 -E_dihed = 2.2530 E_impro = 0.0000 E_vdwl = 789.6419 -E_coul = 14636.4236 E_long = -19482.8171 Press = -125.6055 -Volume = 11214.3179 -SHAKE stats (type/ave/delta) on step 1070000 - 2 1.08987 1.46493e-07 - 4 0.944884 0 - 5 0.999878 4.78967e-06 - 6 109.47 0.0003818 ----------------- Step 1070000 ----- CPU = 3006.6894 (sec) ---------------- -TotEng = -3374.9005 KinEng = 650.8036 Temp = 300.4557 -PotEng = -4025.7041 E_bond = 0.3586 E_angle = 6.4003 -E_dihed = 1.0908 E_impro = 0.0000 E_vdwl = 821.7951 -E_coul = 14629.4715 E_long = -19484.8204 Press = 1341.1945 -Volume = 10819.0072 -SHAKE stats (type/ave/delta) on step 1075000 - 2 1.09007 5.39302e-07 - 4 0.945058 1.66533e-15 - 5 1.00006 6.27434e-06 - 6 109.47 0.000498717 ----------------- Step 1075000 ----- CPU = 3021.4389 (sec) ---------------- -TotEng = -3440.6496 KinEng = 655.9998 Temp = 302.8546 -PotEng = -4096.6493 E_bond = 0.6648 E_angle = 5.7922 -E_dihed = 0.6274 E_impro = 0.0000 E_vdwl = 814.5808 -E_coul = 14568.6319 E_long = -19486.9464 Press = 537.3541 -Volume = 10804.7311 -SHAKE stats (type/ave/delta) on step 1080000 - 2 1.0901 1.88355e-06 - 4 0.945088 0 - 5 1.00009 8.77241e-06 - 6 109.47 0.000681266 ----------------- Step 1080000 ----- CPU = 3036.0759 (sec) ---------------- -TotEng = -3343.5677 KinEng = 657.3870 Temp = 303.4950 -PotEng = -4000.9547 E_bond = 0.4590 E_angle = 2.0785 -E_dihed = 0.3053 E_impro = 0.0000 E_vdwl = 779.3502 -E_coul = 14704.6405 E_long = -19487.7881 Press = 433.3883 -Volume = 11084.6406 -SHAKE stats (type/ave/delta) on step 1085000 - 2 1.09001 9.3735e-07 - 4 0.94501 0 - 5 1.00001 5.13751e-06 - 6 109.47 0.000464331 ----------------- Step 1085000 ----- CPU = 3049.8609 (sec) ---------------- -TotEng = -3332.9831 KinEng = 645.6279 Temp = 298.0662 -PotEng = -3978.6110 E_bond = 0.0968 E_angle = 6.0739 -E_dihed = 0.5914 E_impro = 0.0000 E_vdwl = 764.7577 -E_coul = 14734.3774 E_long = -19484.5082 Press = 409.7101 -Volume = 10826.6045 -SHAKE stats (type/ave/delta) on step 1090000 - 2 1.08988 8.99344e-07 - 4 0.9449 0 - 5 0.999895 4.53673e-06 - 6 109.47 0.000396809 ----------------- Step 1090000 ----- CPU = 3063.9774 (sec) ---------------- -TotEng = -3383.9869 KinEng = 653.4627 Temp = 301.6833 -PotEng = -4037.4496 E_bond = 0.3960 E_angle = 7.0043 -E_dihed = 0.3938 E_impro = 0.0000 E_vdwl = 717.6804 -E_coul = 14722.2060 E_long = -19485.1300 Press = -1099.0969 -Volume = 10864.7407 -SHAKE stats (type/ave/delta) on step 1095000 - 2 1.08998 2.88307e-06 - 4 0.944986 0 - 5 0.999986 1.07299e-05 - 6 109.47 0.00133398 ----------------- Step 1095000 ----- CPU = 3078.1758 (sec) ---------------- -TotEng = -3408.8181 KinEng = 657.0005 Temp = 303.3166 -PotEng = -4065.8187 E_bond = 1.8918 E_angle = 2.7507 -E_dihed = 1.4282 E_impro = 0.0000 E_vdwl = 795.0155 -E_coul = 14615.3443 E_long = -19482.2491 Press = -94.2902 -Volume = 11004.8279 -SHAKE stats (type/ave/delta) on step 1100000 - 2 1.09003 2.87178e-06 - 4 0.94503 0 - 5 1.00003 6.01937e-06 - 6 109.47 0.000612835 ----------------- Step 1100000 ----- CPU = 3092.5728 (sec) ---------------- -TotEng = -3399.8689 KinEng = 642.9689 Temp = 296.8386 -PotEng = -4042.8378 E_bond = 2.6523 E_angle = 4.6319 -E_dihed = 0.1447 E_impro = 0.0000 E_vdwl = 791.1879 -E_coul = 14642.7236 E_long = -19484.1782 Press = -86.2631 -Volume = 11060.6577 -SHAKE stats (type/ave/delta) on step 1105000 - 2 1.08999 4.12353e-06 - 4 0.944994 0 - 5 0.999994 8.06628e-06 - 6 109.47 0.000835554 ----------------- Step 1105000 ----- CPU = 3107.2514 (sec) ---------------- -TotEng = -3362.7472 KinEng = 668.7861 Temp = 308.7576 -PotEng = -4031.5333 E_bond = 2.0055 E_angle = 5.3248 -E_dihed = 0.3072 E_impro = 0.0000 E_vdwl = 776.4525 -E_coul = 14671.4155 E_long = -19487.0387 Press = 88.0594 -Volume = 10891.1334 -SHAKE stats (type/ave/delta) on step 1110000 - 2 1.09021 5.37533e-07 - 4 0.945178 0 - 5 1.00019 3.83444e-06 - 6 109.47 0.00036645 ----------------- Step 1110000 ----- CPU = 3121.6310 (sec) ---------------- -TotEng = -3381.0143 KinEng = 657.4647 Temp = 303.5309 -PotEng = -4038.4790 E_bond = 1.4112 E_angle = 2.7258 -E_dihed = 0.7014 E_impro = 0.0000 E_vdwl = 790.2854 -E_coul = 14650.6836 E_long = -19484.2865 Press = 402.6152 -Volume = 11038.3821 -SHAKE stats (type/ave/delta) on step 1115000 - 2 1.09005 1.58907e-06 - 4 0.945041 0 - 5 1.00004 7.57586e-06 - 6 109.47 0.000852232 ----------------- Step 1115000 ----- CPU = 3135.7002 (sec) ---------------- -TotEng = -3383.7027 KinEng = 658.3035 Temp = 303.9182 -PotEng = -4042.0062 E_bond = 1.0741 E_angle = 3.1905 -E_dihed = 1.4950 E_impro = 0.0000 E_vdwl = 858.9533 -E_coul = 14578.1723 E_long = -19484.8914 Press = 1607.6581 -Volume = 10889.4828 -SHAKE stats (type/ave/delta) on step 1120000 - 2 1.08987 1.08414e-06 - 4 0.944887 0 - 5 0.999881 4.59978e-06 - 6 109.47 0.000502571 ----------------- Step 1120000 ----- CPU = 3150.0188 (sec) ---------------- -TotEng = -3353.3852 KinEng = 645.0836 Temp = 297.8149 -PotEng = -3998.4689 E_bond = 0.0203 E_angle = 7.0287 -E_dihed = 0.7621 E_impro = 0.0000 E_vdwl = 746.9639 -E_coul = 14731.8885 E_long = -19485.1322 Press = -366.7632 -Volume = 11005.6802 -SHAKE stats (type/ave/delta) on step 1125000 - 2 1.09004 8.54935e-07 - 4 0.945035 0 - 5 1.00004 4.16405e-06 - 6 109.47 0.000376958 ----------------- Step 1125000 ----- CPU = 3164.4498 (sec) ---------------- -TotEng = -3379.2711 KinEng = 637.4022 Temp = 294.2687 -PotEng = -4016.6733 E_bond = 2.9440 E_angle = 3.9853 -E_dihed = 0.3061 E_impro = 0.0000 E_vdwl = 727.0844 -E_coul = 14732.9226 E_long = -19483.9157 Press = -336.2063 -Volume = 10813.0780 -SHAKE stats (type/ave/delta) on step 1130000 - 2 1.09002 3.45853e-06 - 4 0.945017 0 - 5 1.00002 5.31679e-06 - 6 109.47 0.000427298 ----------------- Step 1130000 ----- CPU = 3177.8318 (sec) ---------------- -TotEng = -3383.1757 KinEng = 666.9462 Temp = 307.9082 -PotEng = -4050.1220 E_bond = 0.1432 E_angle = 5.5592 -E_dihed = 0.2134 E_impro = 0.0000 E_vdwl = 744.2467 -E_coul = 14683.0458 E_long = -19483.3303 Press = -511.3371 -Volume = 10854.5242 -SHAKE stats (type/ave/delta) on step 1135000 - 2 1.08996 2.27361e-06 + 5 0.99998 5.38872e-06 + 6 109.47 0.000463462 +---------------- Step 45000 ----- CPU = 144.8479 (sec) ---------------- +TotEng = -3363.7707 KinEng = 647.1769 Temp = 298.7813 +PotEng = -4010.9476 E_bond = 0.9294 E_angle = 5.6239 +E_dihed = 0.1567 E_impro = 0.0000 E_vdwl = 780.0991 +E_coul = 14726.6747 E_long = -19524.4315 Press = 336.4134 +Volume = 10932.9634 +SHAKE stats (type/ave/delta) on step 50000 + 2 1.09007 8.3688e-06 + 4 0.945057 0 + 5 1.00006 1.80975e-05 + 6 109.47 0.0017404 +---------------- Step 50000 ----- CPU = 162.0689 (sec) ---------------- +TotEng = -3347.2806 KinEng = 675.5718 Temp = 311.8904 +PotEng = -4022.8524 E_bond = 1.0009 E_angle = 2.0904 +E_dihed = 0.8998 E_impro = 0.0000 E_vdwl = 774.3570 +E_coul = 14722.4222 E_long = -19523.6226 Press = -119.2137 +Volume = 11194.6995 +SHAKE stats (type/ave/delta) on step 55000 + 2 1.08996 1.94957e-06 4 0.944962 0 - 5 0.999962 9.53856e-06 - 6 109.47 0.00106022 ----------------- Step 1135000 ----- CPU = 3190.9920 (sec) ---------------- -TotEng = -3370.0113 KinEng = 657.9632 Temp = 303.7610 -PotEng = -4027.9745 E_bond = 0.7873 E_angle = 3.0525 -E_dihed = 0.5393 E_impro = 0.0000 E_vdwl = 784.6685 -E_coul = 14665.5753 E_long = -19482.5974 Press = 462.5546 -Volume = 10839.1772 -SHAKE stats (type/ave/delta) on step 1140000 - 2 1.09011 1.58531e-06 - 4 0.945092 0 - 5 1.0001 6.66868e-06 - 6 109.47 0.000456781 ----------------- Step 1140000 ----- CPU = 3205.3593 (sec) ---------------- -TotEng = -3395.7668 KinEng = 664.3538 Temp = 306.7114 -PotEng = -4060.1206 E_bond = 0.4287 E_angle = 3.5877 -E_dihed = 1.4168 E_impro = 0.0000 E_vdwl = 775.3132 -E_coul = 14644.2736 E_long = -19485.1407 Press = -19.1086 -Volume = 11009.0261 -SHAKE stats (type/ave/delta) on step 1145000 - 2 1.09003 6.34017e-07 - 4 0.94503 0 - 5 1.00003 8.31602e-06 - 6 109.47 0.000608362 ----------------- Step 1145000 ----- CPU = 3219.5031 (sec) ---------------- -TotEng = -3336.6373 KinEng = 678.2292 Temp = 313.1172 -PotEng = -4014.8664 E_bond = 0.5956 E_angle = 3.8425 -E_dihed = 1.1717 E_impro = 0.0000 E_vdwl = 743.8740 -E_coul = 14722.0353 E_long = -19486.3856 Press = -266.2555 -Volume = 10890.7413 -SHAKE stats (type/ave/delta) on step 1150000 - 2 1.08995 3.7456e-07 - 4 0.944957 0 - 5 0.999956 4.05513e-06 - 6 109.47 0.000382175 ----------------- Step 1150000 ----- CPU = 3233.1528 (sec) ---------------- -TotEng = -3436.7698 KinEng = 659.9675 Temp = 304.6864 -PotEng = -4096.7373 E_bond = 0.3086 E_angle = 5.1712 -E_dihed = 0.4257 E_impro = 0.0000 E_vdwl = 795.2957 -E_coul = 14586.6826 E_long = -19484.6211 Press = 398.7695 -Volume = 10770.7148 -SHAKE stats (type/ave/delta) on step 1155000 - 2 1.08989 2.995e-06 - 4 0.944903 0 - 5 0.999898 8.45241e-06 - 6 109.47 0.00068161 ----------------- Step 1155000 ----- CPU = 3248.4022 (sec) ---------------- -TotEng = -3424.8665 KinEng = 654.7558 Temp = 302.2803 -PotEng = -4079.6223 E_bond = 1.7940 E_angle = 3.9506 -E_dihed = 0.3135 E_impro = 0.0000 E_vdwl = 796.6497 -E_coul = 14602.3025 E_long = -19484.6326 Press = 616.0423 -Volume = 10662.8876 -SHAKE stats (type/ave/delta) on step 1160000 - 2 1.09003 8.57606e-07 - 4 0.945023 1.44329e-15 - 5 1.00003 6.71143e-06 - 6 109.47 0.000469524 ----------------- Step 1160000 ----- CPU = 3262.6226 (sec) ---------------- -TotEng = -3325.0801 KinEng = 677.0555 Temp = 312.5753 -PotEng = -4002.1356 E_bond = 0.1179 E_angle = 5.7622 -E_dihed = 1.3309 E_impro = 0.0000 E_vdwl = 752.6934 -E_coul = 14724.4052 E_long = -19486.4452 Press = -3.9011 -Volume = 10862.7704 -SHAKE stats (type/ave/delta) on step 1165000 - 2 1.08998 6.13133e-06 - 4 0.944983 0 - 5 0.999981 1.21124e-05 - 6 109.47 0.00120706 ----------------- Step 1165000 ----- CPU = 3276.6467 (sec) ---------------- -TotEng = -3387.3103 KinEng = 622.8654 Temp = 287.5575 -PotEng = -4010.1756 E_bond = 0.0300 E_angle = 3.3176 -E_dihed = 0.0513 E_impro = 0.0000 E_vdwl = 713.4579 -E_coul = 14755.2273 E_long = -19482.2598 Press = -808.1898 -Volume = 10810.3026 -SHAKE stats (type/ave/delta) on step 1170000 - 2 1.09017 1.08623e-06 - 4 0.945152 0 - 5 1.00016 5.88559e-06 - 6 109.47 0.000544935 ----------------- Step 1170000 ----- CPU = 3291.5117 (sec) ---------------- -TotEng = -3384.5991 KinEng = 631.0584 Temp = 291.3399 -PotEng = -4015.6575 E_bond = 0.4636 E_angle = 3.3264 -E_dihed = 0.8707 E_impro = 0.0000 E_vdwl = 768.0526 -E_coul = 14693.6367 E_long = -19482.0075 Press = 427.8187 -Volume = 10708.2128 -SHAKE stats (type/ave/delta) on step 1175000 - 2 1.08986 2.0108e-06 - 4 0.944881 0 - 5 0.999875 6.52128e-06 - 6 109.47 0.000678354 ----------------- Step 1175000 ----- CPU = 3306.1672 (sec) ---------------- -TotEng = -3349.7550 KinEng = 664.5013 Temp = 306.7795 -PotEng = -4014.2563 E_bond = 0.7362 E_angle = 3.7815 -E_dihed = 0.4749 E_impro = 0.0000 E_vdwl = 806.3387 -E_coul = 14657.3737 E_long = -19482.9613 Press = 817.2756 -Volume = 11030.9180 -SHAKE stats (type/ave/delta) on step 1180000 - 2 1.09004 1.63159e-06 - 4 0.945032 0 - 5 1.00003 1.30342e-05 - 6 109.47 0.00105798 ----------------- Step 1180000 ----- CPU = 3320.9488 (sec) ---------------- -TotEng = -3415.7654 KinEng = 621.2566 Temp = 286.8147 -PotEng = -4037.0220 E_bond = 0.2918 E_angle = 4.7216 -E_dihed = 0.1656 E_impro = 0.0000 E_vdwl = 728.8917 -E_coul = 14714.6319 E_long = -19485.7245 Press = -1040.4877 -Volume = 10990.4991 -SHAKE stats (type/ave/delta) on step 1185000 - 2 1.08989 5.63104e-07 - 4 0.944903 0 - 5 0.999898 4.61063e-06 - 6 109.47 0.000505631 ----------------- Step 1185000 ----- CPU = 3334.6293 (sec) ---------------- -TotEng = -3372.7544 KinEng = 618.1922 Temp = 285.4000 -PotEng = -3990.9466 E_bond = 0.0693 E_angle = 4.3494 -E_dihed = 0.0397 E_impro = 0.0000 E_vdwl = 771.0354 -E_coul = 14717.8529 E_long = -19484.2934 Press = 134.2423 -Volume = 11121.4107 -SHAKE stats (type/ave/delta) on step 1190000 - 2 1.08994 1.86415e-06 - 4 0.944953 0 - 5 0.999951 6.43181e-06 - 6 109.47 0.000675661 ----------------- Step 1190000 ----- CPU = 3349.1363 (sec) ---------------- -TotEng = -3384.0263 KinEng = 641.5852 Temp = 296.1998 -PotEng = -4025.6115 E_bond = 0.1266 E_angle = 4.2044 -E_dihed = 1.6626 E_impro = 0.0000 E_vdwl = 727.1238 -E_coul = 14724.7295 E_long = -19483.4584 Press = -954.0494 -Volume = 11140.0134 -SHAKE stats (type/ave/delta) on step 1195000 - 2 1.08997 4.12386e-07 - 4 0.944975 0 - 5 0.999974 4.33076e-06 - 6 109.47 0.000372132 ----------------- Step 1195000 ----- CPU = 3363.2861 (sec) ---------------- -TotEng = -3416.8741 KinEng = 633.5142 Temp = 292.4737 -PotEng = -4050.3883 E_bond = 0.2834 E_angle = 5.5735 -E_dihed = 0.5453 E_impro = 0.0000 E_vdwl = 737.8632 -E_coul = 14689.8411 E_long = -19484.4948 Press = -809.3936 -Volume = 11086.9711 -SHAKE stats (type/ave/delta) on step 1200000 - 2 1.08994 2.28772e-06 - 4 0.944948 0 - 5 0.999946 6.10526e-06 - 6 109.47 0.000547673 ----------------- Step 1200000 ----- CPU = 3377.3974 (sec) ---------------- -TotEng = -3459.0139 KinEng = 602.9378 Temp = 278.3575 -PotEng = -4061.9517 E_bond = 0.9485 E_angle = 6.8763 -E_dihed = 0.5146 E_impro = 0.0000 E_vdwl = 820.9619 -E_coul = 14593.8003 E_long = -19485.0534 Press = 864.5847 -Volume = 10900.0825 -SHAKE stats (type/ave/delta) on step 1205000 - 2 1.08999 2.33321e-06 - 4 0.944991 0 - 5 0.999991 9.38567e-06 - 6 109.47 0.000809347 ----------------- Step 1205000 ----- CPU = 3391.6657 (sec) ---------------- -TotEng = -3400.0194 KinEng = 665.5539 Temp = 307.2654 -PotEng = -4065.5734 E_bond = 0.7435 E_angle = 4.6429 -E_dihed = 0.3847 E_impro = 0.0000 E_vdwl = 810.8070 -E_coul = 14601.7037 E_long = -19483.8552 Press = 294.2747 -Volume = 11020.2044 -SHAKE stats (type/ave/delta) on step 1210000 - 2 1.08984 2.49112e-07 - 4 0.944864 0 - 5 0.999857 4.03051e-06 - 6 109.47 0.000368455 ----------------- Step 1210000 ----- CPU = 3406.0697 (sec) ---------------- -TotEng = -3369.1878 KinEng = 658.3998 Temp = 303.9626 -PotEng = -4027.5875 E_bond = 0.5997 E_angle = 4.1108 -E_dihed = 0.8566 E_impro = 0.0000 E_vdwl = 746.6511 -E_coul = 14705.1574 E_long = -19484.9631 Press = 3.0364 -Volume = 10759.8772 -SHAKE stats (type/ave/delta) on step 1215000 - 2 1.09007 6.52817e-06 - 4 0.945063 0 - 5 1.00007 1.44846e-05 - 6 109.47 0.0012072 ----------------- Step 1215000 ----- CPU = 3420.2833 (sec) ---------------- -TotEng = -3367.1459 KinEng = 651.4398 Temp = 300.7494 -PotEng = -4018.5857 E_bond = 0.5721 E_angle = 2.4218 -E_dihed = 0.0764 E_impro = 0.0000 E_vdwl = 787.4722 -E_coul = 14674.3729 E_long = -19483.5010 Press = 507.3826 -Volume = 10947.8309 -SHAKE stats (type/ave/delta) on step 1220000 - 2 1.08998 1.49776e-06 - 4 0.94498 0 - 5 0.999979 5.49943e-06 - 6 109.47 0.000760259 ----------------- Step 1220000 ----- CPU = 3434.2452 (sec) ---------------- -TotEng = -3418.3026 KinEng = 624.2599 Temp = 288.2013 -PotEng = -4042.5625 E_bond = 1.4774 E_angle = 3.0221 -E_dihed = 1.1447 E_impro = 0.0000 E_vdwl = 753.9775 -E_coul = 14682.6300 E_long = -19484.8142 Press = -497.9788 -Volume = 10888.7539 -SHAKE stats (type/ave/delta) on step 1225000 - 2 1.08999 1.1857e-06 - 4 0.944988 0 - 5 0.999988 6.22843e-06 - 6 109.47 0.00051078 ----------------- Step 1225000 ----- CPU = 3448.2264 (sec) ---------------- -TotEng = -3359.1407 KinEng = 669.3212 Temp = 309.0047 -PotEng = -4028.4619 E_bond = 0.0007 E_angle = 3.6964 -E_dihed = 1.0300 E_impro = 0.0000 E_vdwl = 725.3833 -E_coul = 14727.2309 E_long = -19485.8031 Press = -920.5369 -Volume = 11008.5673 -SHAKE stats (type/ave/delta) on step 1230000 - 2 1.08988 1.33088e-06 - 4 0.9449 0 - 5 0.999895 4.29445e-06 - 6 109.47 0.000432783 ----------------- Step 1230000 ----- CPU = 3461.6178 (sec) ---------------- -TotEng = -3356.3148 KinEng = 658.7539 Temp = 304.1261 -PotEng = -4015.0687 E_bond = 0.6759 E_angle = 3.4162 -E_dihed = 0.4751 E_impro = 0.0000 E_vdwl = 811.6865 -E_coul = 14654.7907 E_long = -19486.1131 Press = 1133.5164 -Volume = 10817.3460 -SHAKE stats (type/ave/delta) on step 1235000 - 2 1.09008 1.73146e-06 - 4 0.945069 0 - 5 1.00007 6.4444e-06 - 6 109.47 0.000521998 ----------------- Step 1235000 ----- CPU = 3475.3876 (sec) ---------------- -TotEng = -3360.5915 KinEng = 681.7122 Temp = 314.7252 -PotEng = -4042.3037 E_bond = 0.5972 E_angle = 2.5429 -E_dihed = 0.3537 E_impro = 0.0000 E_vdwl = 763.6519 -E_coul = 14674.5248 E_long = -19483.9743 Press = 17.5160 -Volume = 10772.4900 -SHAKE stats (type/ave/delta) on step 1240000 - 2 1.08995 2.28037e-07 - 4 0.944958 0 - 5 0.999956 4.03188e-06 - 6 109.47 0.000381019 ----------------- Step 1240000 ----- CPU = 3489.8243 (sec) ---------------- -TotEng = -3410.0997 KinEng = 651.7079 Temp = 300.8731 -PotEng = -4061.8076 E_bond = 0.2390 E_angle = 3.8541 -E_dihed = 0.1435 E_impro = 0.0000 E_vdwl = 776.6310 -E_coul = 14641.0013 E_long = -19483.6765 Press = -109.2325 -Volume = 11076.7335 -SHAKE stats (type/ave/delta) on step 1245000 - 2 1.08996 1.86469e-06 - 4 0.944966 0 - 5 0.999963 1.14154e-05 - 6 109.47 0.0012533 ----------------- Step 1245000 ----- CPU = 3504.3879 (sec) ---------------- -TotEng = -3440.9544 KinEng = 645.2929 Temp = 297.9116 -PotEng = -4086.2473 E_bond = 0.4297 E_angle = 2.1914 -E_dihed = 0.8746 E_impro = 0.0000 E_vdwl = 792.8913 -E_coul = 14600.5316 E_long = -19483.1659 Press = 179.5310 -Volume = 10839.4732 -SHAKE stats (type/ave/delta) on step 1250000 - 2 1.09019 2.26533e-06 - 4 0.945165 0 - 5 1.00018 7.16668e-06 - 6 109.47 0.000606744 ----------------- Step 1250000 ----- CPU = 3518.2377 (sec) ---------------- -TotEng = -3342.6522 KinEng = 654.3955 Temp = 302.1140 -PotEng = -3997.0478 E_bond = 2.3678 E_angle = 1.8833 -E_dihed = 1.1971 E_impro = 0.0000 E_vdwl = 750.8167 -E_coul = 14730.5109 E_long = -19483.8235 Press = -257.9407 -Volume = 11012.3435 -SHAKE stats (type/ave/delta) on step 1255000 - 2 1.09002 1.76194e-06 - 4 0.945017 0 - 5 1.00002 7.23204e-06 - 6 109.47 0.000846045 ----------------- Step 1255000 ----- CPU = 3531.3552 (sec) ---------------- -TotEng = -3297.1132 KinEng = 705.2298 Temp = 325.5825 -PotEng = -4002.3429 E_bond = 3.4332 E_angle = 4.3449 -E_dihed = 1.5606 E_impro = 0.0000 E_vdwl = 714.2620 -E_coul = 14760.1260 E_long = -19486.0697 Press = -348.2185 -Volume = 10777.5722 -SHAKE stats (type/ave/delta) on step 1260000 - 2 1.09002 2.73831e-06 - 4 0.945014 0 - 5 1.00002 8.86199e-06 - 6 109.47 0.000804115 ----------------- Step 1260000 ----- CPU = 3544.6672 (sec) ---------------- -TotEng = -3330.2517 KinEng = 655.7992 Temp = 302.7620 -PotEng = -3986.0509 E_bond = 0.1917 E_angle = 4.7298 -E_dihed = 0.9435 E_impro = 0.0000 E_vdwl = 714.2767 -E_coul = 14780.2424 E_long = -19486.4349 Press = -737.1539 -Volume = 11098.4519 -SHAKE stats (type/ave/delta) on step 1265000 - 2 1.08992 3.95273e-07 - 4 0.944928 0 - 5 0.999925 6.50921e-06 - 6 109.47 0.000457081 ----------------- Step 1265000 ----- CPU = 3557.6944 (sec) ---------------- -TotEng = -3323.7434 KinEng = 662.3372 Temp = 305.7804 -PotEng = -3986.0806 E_bond = 0.7911 E_angle = 2.6107 -E_dihed = 0.8137 E_impro = 0.0000 E_vdwl = 766.8029 -E_coul = 14726.7452 E_long = -19483.8443 Press = 617.0778 -Volume = 10816.5063 -SHAKE stats (type/ave/delta) on step 1270000 - 2 1.08998 4.38493e-07 - 4 0.944986 0 - 5 0.999986 5.18717e-06 - 6 109.47 0.000557517 ----------------- Step 1270000 ----- CPU = 3570.6720 (sec) ---------------- -TotEng = -3384.4993 KinEng = 661.6533 Temp = 305.4646 -PotEng = -4046.1526 E_bond = 0.8020 E_angle = 2.3744 -E_dihed = 0.8612 E_impro = 0.0000 E_vdwl = 736.0219 -E_coul = 14698.1701 E_long = -19484.3823 Press = -756.2956 -Volume = 11133.3266 -SHAKE stats (type/ave/delta) on step 1275000 - 2 1.09012 2.28063e-06 - 4 0.945102 0 - 5 1.00011 5.75214e-06 - 6 109.47 0.000595938 ----------------- Step 1275000 ----- CPU = 3584.7494 (sec) ---------------- -TotEng = -3353.8528 KinEng = 644.8166 Temp = 297.6917 -PotEng = -3998.6694 E_bond = 0.3992 E_angle = 4.2006 -E_dihed = 0.2718 E_impro = 0.0000 E_vdwl = 760.1387 -E_coul = 14719.2143 E_long = -19482.8939 Press = -709.9298 -Volume = 11357.5405 -SHAKE stats (type/ave/delta) on step 1280000 - 2 1.08992 1.33871e-06 - 4 0.944932 0 - 5 0.999929 4.08399e-06 - 6 109.47 0.000407493 ----------------- Step 1280000 ----- CPU = 3599.6040 (sec) ---------------- -TotEng = -3363.5787 KinEng = 687.5505 Temp = 317.4206 -PotEng = -4051.1292 E_bond = 0.6122 E_angle = 2.4063 -E_dihed = 0.1494 E_impro = 0.0000 E_vdwl = 803.1325 -E_coul = 14627.8670 E_long = -19485.2967 Press = 58.2170 -Volume = 11227.1748 -SHAKE stats (type/ave/delta) on step 1285000 - 2 1.08995 1.74021e-06 - 4 0.944955 0 - 5 0.999951 6.23507e-06 - 6 109.47 0.00066771 ----------------- Step 1285000 ----- CPU = 3614.0255 (sec) ---------------- -TotEng = -3402.3079 KinEng = 640.7534 Temp = 295.8158 -PotEng = -4043.0613 E_bond = 0.4023 E_angle = 3.3215 -E_dihed = 0.7482 E_impro = 0.0000 E_vdwl = 826.0677 -E_coul = 14609.4043 E_long = -19483.0053 Press = 823.5165 -Volume = 11058.8478 -SHAKE stats (type/ave/delta) on step 1290000 - 2 1.09007 8.73431e-07 - 4 0.94506 0 - 5 1.00006 4.26259e-06 - 6 109.47 0.000366682 ----------------- Step 1290000 ----- CPU = 3628.2787 (sec) ---------------- -TotEng = -3327.7787 KinEng = 691.9581 Temp = 319.4554 -PotEng = -4019.7368 E_bond = 0.8238 E_angle = 4.5762 -E_dihed = 0.9910 E_impro = 0.0000 E_vdwl = 775.5572 -E_coul = 14684.5132 E_long = -19486.1982 Press = 249.9295 -Volume = 10993.0534 -SHAKE stats (type/ave/delta) on step 1295000 - 2 1.09008 1.13278e-06 - 4 0.945068 0 - 5 1.00007 3.4882e-06 - 6 109.47 0.000363317 ----------------- Step 1295000 ----- CPU = 3642.9770 (sec) ---------------- -TotEng = -3406.0175 KinEng = 625.6104 Temp = 288.8247 -PotEng = -4031.6279 E_bond = 1.1254 E_angle = 3.1730 -E_dihed = 1.8031 E_impro = 0.0000 E_vdwl = 761.0633 -E_coul = 14687.3626 E_long = -19486.1555 Press = -233.0086 -Volume = 10976.7189 -SHAKE stats (type/ave/delta) on step 1300000 - 2 1.08986 1.71287e-06 - 4 0.94488 0 - 5 0.999874 7.07523e-06 - 6 109.47 0.000610976 ----------------- Step 1300000 ----- CPU = 3657.8632 (sec) ---------------- -TotEng = -3341.7234 KinEng = 660.3693 Temp = 304.8719 -PotEng = -4002.0928 E_bond = 0.6430 E_angle = 3.0133 -E_dihed = 0.1064 E_impro = 0.0000 E_vdwl = 765.0376 -E_coul = 14715.5356 E_long = -19486.4286 Press = 515.8227 -Volume = 10787.0399 -SHAKE stats (type/ave/delta) on step 1305000 - 2 1.08993 1.7646e-07 - 4 0.944942 0 - 5 0.999939 3.9577e-06 - 6 109.47 0.000388271 ----------------- Step 1305000 ----- CPU = 3672.6019 (sec) ---------------- -TotEng = -3358.3054 KinEng = 638.3261 Temp = 294.6952 -PotEng = -3996.6315 E_bond = 0.7841 E_angle = 5.2268 -E_dihed = 2.8158 E_impro = 0.0000 E_vdwl = 766.0040 -E_coul = 14712.5172 E_long = -19483.9794 Press = 428.1862 -Volume = 10925.8622 -SHAKE stats (type/ave/delta) on step 1310000 - 2 1.08999 1.90371e-06 - 4 0.944995 1.66533e-15 - 5 0.999996 6.00278e-06 - 6 109.47 0.000554039 ----------------- Step 1310000 ----- CPU = 3687.5267 (sec) ---------------- -TotEng = -3353.9001 KinEng = 654.0759 Temp = 301.9664 -PotEng = -4007.9760 E_bond = 2.0117 E_angle = 2.6402 -E_dihed = 0.6346 E_impro = 0.0000 E_vdwl = 750.5438 -E_coul = 14721.2430 E_long = -19485.0492 Press = 150.4498 -Volume = 10833.3547 -SHAKE stats (type/ave/delta) on step 1315000 - 2 1.09009 6.41769e-06 - 4 0.945073 0 - 5 1.00008 1.93633e-05 - 6 109.47 0.00106993 ----------------- Step 1315000 ----- CPU = 3702.0050 (sec) ---------------- -TotEng = -3374.0383 KinEng = 660.8522 Temp = 305.0948 -PotEng = -4034.8905 E_bond = 0.1881 E_angle = 4.4585 -E_dihed = 1.0875 E_impro = 0.0000 E_vdwl = 750.3689 -E_coul = 14692.7112 E_long = -19483.7048 Press = -674.1356 -Volume = 11062.9524 -SHAKE stats (type/ave/delta) on step 1320000 - 2 1.08987 1.499e-06 - 4 0.944886 0 - 5 0.99988 5.50726e-06 - 6 109.47 0.000494874 ----------------- Step 1320000 ----- CPU = 3715.7703 (sec) ---------------- -TotEng = -3427.6130 KinEng = 672.2488 Temp = 310.3563 -PotEng = -4099.8618 E_bond = 0.6985 E_angle = 4.9740 -E_dihed = 2.3426 E_impro = 0.0000 E_vdwl = 814.4547 -E_coul = 14563.5085 E_long = -19485.8401 Press = 1026.3708 -Volume = 10706.2739 -SHAKE stats (type/ave/delta) on step 1325000 - 2 1.08994 6.1306e-07 - 4 0.944951 0 - 5 0.999949 6.53053e-06 - 6 109.47 0.000482855 ----------------- Step 1325000 ----- CPU = 3730.3195 (sec) ---------------- -TotEng = -3403.6990 KinEng = 657.6373 Temp = 303.6106 -PotEng = -4061.3363 E_bond = 0.9432 E_angle = 4.6475 -E_dihed = 1.6738 E_impro = 0.0000 E_vdwl = 802.3902 -E_coul = 14612.6256 E_long = -19483.6166 Press = 301.9424 -Volume = 10954.4678 -SHAKE stats (type/ave/delta) on step 1330000 - 2 1.09008 1.02631e-07 - 4 0.945066 0 - 5 1.00007 3.75007e-06 - 6 109.47 0.000382908 ----------------- Step 1330000 ----- CPU = 3744.8959 (sec) ---------------- -TotEng = -3333.4300 KinEng = 664.6388 Temp = 306.8429 -PotEng = -3998.0688 E_bond = 0.0287 E_angle = 6.1989 -E_dihed = 1.5121 E_impro = 0.0000 E_vdwl = 776.0321 -E_coul = 14704.0934 E_long = -19485.9340 Press = 125.5592 -Volume = 11059.0987 -SHAKE stats (type/ave/delta) on step 1335000 - 2 1.09002 1.76173e-07 - 4 0.945016 0 - 5 1.00002 4.15251e-06 - 6 109.47 0.0003781 ----------------- Step 1335000 ----- CPU = 3759.3896 (sec) ---------------- -TotEng = -3409.3566 KinEng = 649.0663 Temp = 299.6536 -PotEng = -4058.4228 E_bond = 3.5907 E_angle = 6.0971 -E_dihed = 0.8623 E_impro = 0.0000 E_vdwl = 780.2265 -E_coul = 14633.8831 E_long = -19483.0825 Press = 122.8521 -Volume = 10803.7392 -SHAKE stats (type/ave/delta) on step 1340000 - 2 1.08985 1.40365e-06 - 4 0.944873 0 - 5 0.999867 7.0551e-06 - 6 109.47 0.000553951 ----------------- Step 1340000 ----- CPU = 3773.8004 (sec) ---------------- -TotEng = -3362.9822 KinEng = 669.7065 Temp = 309.1825 -PotEng = -4032.6887 E_bond = 2.3306 E_angle = 4.6722 -E_dihed = 0.9734 E_impro = 0.0000 E_vdwl = 766.2977 -E_coul = 14674.2811 E_long = -19481.2437 Press = -259.0766 -Volume = 10956.1205 -SHAKE stats (type/ave/delta) on step 1345000 - 2 1.08992 4.76889e-06 - 4 0.94493 1.11022e-16 - 5 0.999926 1.06042e-05 - 6 109.47 0.000821983 ----------------- Step 1345000 ----- CPU = 3788.5726 (sec) ---------------- -TotEng = -3395.9660 KinEng = 619.9882 Temp = 286.2292 -PotEng = -4015.9542 E_bond = 0.1207 E_angle = 4.7446 -E_dihed = 0.2472 E_impro = 0.0000 E_vdwl = 741.2220 -E_coul = 14721.4267 E_long = -19483.7154 Press = -182.2590 -Volume = 10773.9679 -SHAKE stats (type/ave/delta) on step 1350000 - 2 1.09001 1.1677e-06 - 4 0.945008 1.11022e-15 - 5 1.00001 4.65527e-06 - 6 109.47 0.00052736 ----------------- Step 1350000 ----- CPU = 3802.9617 (sec) ---------------- -TotEng = -3385.7739 KinEng = 633.7439 Temp = 292.5798 -PotEng = -4019.5178 E_bond = 0.1434 E_angle = 7.1695 -E_dihed = 0.3543 E_impro = 0.0000 E_vdwl = 730.0278 -E_coul = 14725.0709 E_long = -19482.2837 Press = -605.4550 -Volume = 10921.0008 -SHAKE stats (type/ave/delta) on step 1355000 - 2 1.09005 1.17892e-06 - 4 0.945044 2.77556e-15 - 5 1.00005 6.67609e-06 - 6 109.47 0.000558054 ----------------- Step 1355000 ----- CPU = 3817.2443 (sec) ---------------- -TotEng = -3421.4230 KinEng = 629.5626 Temp = 290.6494 -PotEng = -4050.9856 E_bond = 0.1448 E_angle = 3.0056 -E_dihed = 2.7642 E_impro = 0.0000 E_vdwl = 725.2333 -E_coul = 14704.4833 E_long = -19486.6168 Press = -1034.5995 -Volume = 10920.0122 -SHAKE stats (type/ave/delta) on step 1360000 - 2 1.09005 1.04976e-06 - 4 0.945048 0 - 5 1.00005 8.99357e-06 - 6 109.47 0.000664058 ----------------- Step 1360000 ----- CPU = 3831.2575 (sec) ---------------- -TotEng = -3422.8538 KinEng = 633.8589 Temp = 292.6328 -PotEng = -4056.7127 E_bond = 0.5097 E_angle = 2.8877 -E_dihed = 0.1409 E_impro = 0.0000 E_vdwl = 800.2572 -E_coul = 14621.8685 E_long = -19482.3765 Press = 401.0779 -Volume = 10810.6811 -SHAKE stats (type/ave/delta) on step 1365000 - 2 1.08989 3.40779e-06 - 4 0.944908 0 - 5 0.999903 6.97532e-06 - 6 109.47 0.000663068 ----------------- Step 1365000 ----- CPU = 3845.5243 (sec) ---------------- -TotEng = -3337.8834 KinEng = 697.9657 Temp = 322.2289 -PotEng = -4035.8491 E_bond = 0.4260 E_angle = 2.1806 -E_dihed = 0.6497 E_impro = 0.0000 E_vdwl = 757.5656 -E_coul = 14687.7403 E_long = -19484.4113 Press = -299.0424 -Volume = 10900.4395 -SHAKE stats (type/ave/delta) on step 1370000 - 2 1.09004 2.39076e-06 - 4 0.945037 0 - 5 1.00004 1.42795e-05 - 6 109.47 0.000901124 ----------------- Step 1370000 ----- CPU = 3860.9502 (sec) ---------------- -TotEng = -3344.6197 KinEng = 667.5354 Temp = 308.1802 -PotEng = -4012.1551 E_bond = 0.2378 E_angle = 1.9462 -E_dihed = 2.4182 E_impro = 0.0000 E_vdwl = 742.8694 -E_coul = 14721.8550 E_long = -19481.4817 Press = -613.6710 -Volume = 11081.7737 -SHAKE stats (type/ave/delta) on step 1375000 - 2 1.08997 1.17779e-07 - 4 0.944977 0 - 5 0.999976 3.74392e-06 - 6 109.47 0.000357899 ----------------- Step 1375000 ----- CPU = 3875.5816 (sec) ---------------- -TotEng = -3326.8225 KinEng = 672.8762 Temp = 310.6459 -PotEng = -3999.6987 E_bond = 0.1779 E_angle = 4.5584 -E_dihed = 1.5886 E_impro = 0.0000 E_vdwl = 732.0364 -E_coul = 14745.2494 E_long = -19483.3095 Press = -838.4216 -Volume = 11255.3077 -SHAKE stats (type/ave/delta) on step 1380000 - 2 1.08994 1.33187e-07 - 4 0.944947 0 - 5 0.999945 3.51734e-06 - 6 109.47 0.000345827 ----------------- Step 1380000 ----- CPU = 3888.7769 (sec) ---------------- -TotEng = -3389.2772 KinEng = 644.5179 Temp = 297.5538 -PotEng = -4033.7951 E_bond = 1.0306 E_angle = 3.8940 -E_dihed = 1.3170 E_impro = 0.0000 E_vdwl = 812.6346 -E_coul = 14631.6586 E_long = -19484.3300 Press = 1142.1462 -Volume = 10868.9964 -SHAKE stats (type/ave/delta) on step 1385000 - 2 1.09003 1.09619e-06 - 4 0.945026 0 - 5 1.00003 8.16918e-06 - 6 109.47 0.000600036 ----------------- Step 1385000 ----- CPU = 3901.6311 (sec) ---------------- -TotEng = -3368.3285 KinEng = 657.7559 Temp = 303.6654 -PotEng = -4026.0845 E_bond = 0.0635 E_angle = 3.3524 -E_dihed = 0.2268 E_impro = 0.0000 E_vdwl = 732.4619 -E_coul = 14721.4743 E_long = -19483.6634 Press = -801.3744 -Volume = 11061.6731 -SHAKE stats (type/ave/delta) on step 1390000 - 2 1.08995 6.16932e-08 - 4 0.94496 0 - 5 0.999959 3.49717e-06 - 6 109.47 0.000359542 ----------------- Step 1390000 ----- CPU = 3915.0171 (sec) ---------------- -TotEng = -3355.5881 KinEng = 649.7128 Temp = 299.9521 -PotEng = -4005.3009 E_bond = 2.0064 E_angle = 2.1112 -E_dihed = 0.3201 E_impro = 0.0000 E_vdwl = 779.2070 -E_coul = 14696.7782 E_long = -19485.7239 Press = 537.4267 -Volume = 11012.8823 -SHAKE stats (type/ave/delta) on step 1395000 - 2 1.09007 8.12579e-06 - 4 0.945064 0 - 5 1.00007 1.17777e-05 - 6 109.47 0.00111526 ----------------- Step 1395000 ----- CPU = 3928.2508 (sec) ---------------- -TotEng = -3359.7317 KinEng = 652.3709 Temp = 301.1792 -PotEng = -4012.1026 E_bond = 1.3084 E_angle = 2.4483 -E_dihed = 0.4372 E_impro = 0.0000 E_vdwl = 777.8360 -E_coul = 14691.5463 E_long = -19485.6788 Press = 351.9169 -Volume = 10865.2422 -SHAKE stats (type/ave/delta) on step 1400000 - 2 1.09003 1.19547e-07 - 4 0.945026 0 - 5 1.00003 5.79688e-06 - 6 109.47 0.000544269 ----------------- Step 1400000 ----- CPU = 3941.2111 (sec) ---------------- -TotEng = -3371.4685 KinEng = 638.1269 Temp = 294.6032 -PotEng = -4009.5954 E_bond = 1.1045 E_angle = 1.7435 -E_dihed = 1.6715 E_impro = 0.0000 E_vdwl = 690.1775 -E_coul = 14779.2346 E_long = -19483.5270 Press = -1577.3281 -Volume = 11001.6842 -SHAKE stats (type/ave/delta) on step 1405000 - 2 1.08999 1.06895e-06 - 4 0.944994 0 - 5 0.999994 4.46786e-06 - 6 109.47 0.000443579 ----------------- Step 1405000 ----- CPU = 3955.1121 (sec) ---------------- -TotEng = -3345.4013 KinEng = 656.2687 Temp = 302.9787 -PotEng = -4001.6700 E_bond = 0.3844 E_angle = 2.1630 -E_dihed = 2.5951 E_impro = 0.0000 E_vdwl = 772.8244 -E_coul = 14702.7913 E_long = -19482.4283 Press = 729.7915 -Volume = 10915.3409 -SHAKE stats (type/ave/delta) on step 1410000 - 2 1.08988 8.04352e-07 - 4 0.944892 0 - 5 0.999886 5.7308e-06 - 6 109.47 0.000465313 ----------------- Step 1410000 ----- CPU = 3969.2789 (sec) ---------------- -TotEng = -3410.7206 KinEng = 660.6199 Temp = 304.9876 -PotEng = -4071.3405 E_bond = 0.4705 E_angle = 5.1771 -E_dihed = 0.8555 E_impro = 0.0000 E_vdwl = 823.3450 -E_coul = 14581.1521 E_long = -19482.3408 Press = 1224.9569 -Volume = 10744.3533 -SHAKE stats (type/ave/delta) on step 1415000 - 2 1.09003 6.18205e-07 - 4 0.945029 0 - 5 1.00003 6.02411e-06 - 6 109.47 0.000506077 ----------------- Step 1415000 ----- CPU = 3984.0621 (sec) ---------------- -TotEng = -3400.3325 KinEng = 646.4395 Temp = 298.4409 -PotEng = -4046.7720 E_bond = 0.6219 E_angle = 3.9126 -E_dihed = 1.5609 E_impro = 0.0000 E_vdwl = 746.5391 -E_coul = 14685.9603 E_long = -19485.3668 Press = -682.4457 -Volume = 10904.4232 -SHAKE stats (type/ave/delta) on step 1420000 - 2 1.09004 1.80774e-06 - 4 0.945034 0 - 5 1.00004 6.73672e-06 - 6 109.47 0.00069365 ----------------- Step 1420000 ----- CPU = 3998.2140 (sec) ---------------- -TotEng = -3370.5336 KinEng = 646.1622 Temp = 298.3129 -PotEng = -4016.6958 E_bond = 1.7384 E_angle = 1.5330 -E_dihed = 1.2035 E_impro = 0.0000 E_vdwl = 786.8754 -E_coul = 14676.4284 E_long = -19484.4745 Press = 644.0800 -Volume = 10788.8302 -SHAKE stats (type/ave/delta) on step 1425000 - 2 1.09013 2.03758e-06 - 4 0.945108 0 - 5 1.00012 4.77956e-06 - 6 109.47 0.000525327 ----------------- Step 1425000 ----- CPU = 4011.8791 (sec) ---------------- -TotEng = -3331.7676 KinEng = 675.2846 Temp = 311.7578 -PotEng = -4007.0522 E_bond = 0.0896 E_angle = 1.9899 -E_dihed = 0.4949 E_impro = 0.0000 E_vdwl = 772.6800 -E_coul = 14702.1769 E_long = -19484.4835 Press = -28.7955 -Volume = 11154.2581 -SHAKE stats (type/ave/delta) on step 1430000 - 2 1.09002 8.92235e-07 - 4 0.945022 0 - 5 1.00002 6.54855e-06 - 6 109.47 0.000518781 ----------------- Step 1430000 ----- CPU = 4026.1399 (sec) ---------------- -TotEng = -3376.4601 KinEng = 675.5449 Temp = 311.8779 -PotEng = -4052.0050 E_bond = 0.0335 E_angle = 3.1828 -E_dihed = 0.6523 E_impro = 0.0000 E_vdwl = 791.6943 -E_coul = 14636.2153 E_long = -19483.7831 Press = 395.0470 -Volume = 10954.1522 -SHAKE stats (type/ave/delta) on step 1435000 - 2 1.09005 5.11129e-06 - 4 0.94504 0 - 5 1.00005 8.77757e-06 - 6 109.47 0.000831688 ----------------- Step 1435000 ----- CPU = 4039.9741 (sec) ---------------- -TotEng = -3318.3350 KinEng = 659.1822 Temp = 304.3238 -PotEng = -3977.5172 E_bond = 0.3430 E_angle = 3.4926 -E_dihed = 0.8898 E_impro = 0.0000 E_vdwl = 776.4025 -E_coul = 14724.0451 E_long = -19482.6903 Press = 851.8350 -Volume = 10856.3431 -SHAKE stats (type/ave/delta) on step 1440000 - 2 1.08999 4.02486e-07 - 4 0.944992 0 - 5 0.999993 6.10279e-06 - 6 109.47 0.000441249 ----------------- Step 1440000 ----- CPU = 4054.4184 (sec) ---------------- -TotEng = -3347.5921 KinEng = 649.8300 Temp = 300.0062 -PotEng = -3997.4221 E_bond = 0.0981 E_angle = 6.4881 -E_dihed = 0.9991 E_impro = 0.0000 E_vdwl = 809.3894 -E_coul = 14670.7022 E_long = -19485.0989 Press = 943.9240 -Volume = 11041.5913 -SHAKE stats (type/ave/delta) on step 1445000 - 2 1.08986 2.8331e-07 - 4 0.944881 0 - 5 0.999875 3.68155e-06 - 6 109.47 0.000366099 ----------------- Step 1445000 ----- CPU = 4068.8951 (sec) ---------------- -TotEng = -3324.3487 KinEng = 651.1002 Temp = 300.5926 -PotEng = -3975.4489 E_bond = 0.0097 E_angle = 3.3367 -E_dihed = 1.1294 E_impro = 0.0000 E_vdwl = 755.4832 -E_coul = 14748.7016 E_long = -19484.1096 Press = -228.1525 -Volume = 11122.3438 -SHAKE stats (type/ave/delta) on step 1450000 - 2 1.09002 4.65518e-07 - 4 0.945014 0 - 5 1.00002 4.36326e-06 - 6 109.47 0.000432215 ----------------- Step 1450000 ----- CPU = 4082.8014 (sec) ---------------- -TotEng = -3382.9464 KinEng = 642.5175 Temp = 296.6302 -PotEng = -4025.4639 E_bond = 0.4609 E_angle = 2.2900 -E_dihed = 0.9770 E_impro = 0.0000 E_vdwl = 738.9801 -E_coul = 14717.4952 E_long = -19485.6670 Press = -526.3818 -Volume = 10901.4744 -SHAKE stats (type/ave/delta) on step 1455000 - 2 1.08991 7.46781e-07 - 4 0.944922 0 - 5 0.999918 6.62579e-06 - 6 109.47 0.000456941 ----------------- Step 1455000 ----- CPU = 4096.9274 (sec) ---------------- -TotEng = -3340.0232 KinEng = 664.8196 Temp = 306.9264 -PotEng = -4004.8428 E_bond = 0.0303 E_angle = 4.8972 -E_dihed = 0.6508 E_impro = 0.0000 E_vdwl = 749.2811 -E_coul = 14723.5741 E_long = -19483.2763 Press = -218.7498 -Volume = 11015.0799 -SHAKE stats (type/ave/delta) on step 1460000 - 2 1.09012 3.13507e-07 - 4 0.945105 0 - 5 1.00011 3.82125e-06 - 6 109.47 0.000394015 ----------------- Step 1460000 ----- CPU = 4111.0374 (sec) ---------------- -TotEng = -3309.4810 KinEng = 668.6485 Temp = 308.6941 -PotEng = -3978.1295 E_bond = 0.4423 E_angle = 4.9397 -E_dihed = 0.5898 E_impro = 0.0000 E_vdwl = 786.7574 -E_coul = 14712.8316 E_long = -19483.6903 Press = 183.3447 -Volume = 11286.7538 -SHAKE stats (type/ave/delta) on step 1465000 - 2 1.08992 1.07965e-06 - 4 0.944926 0 - 5 0.999923 7.41678e-06 - 6 109.47 0.000636077 ----------------- Step 1465000 ----- CPU = 4125.5757 (sec) ---------------- -TotEng = -3411.3724 KinEng = 607.1771 Temp = 280.3147 -PotEng = -4018.5495 E_bond = 0.0114 E_angle = 7.2268 -E_dihed = 1.4909 E_impro = 0.0000 E_vdwl = 764.6532 -E_coul = 14693.7358 E_long = -19485.6675 Press = 184.7204 -Volume = 10766.1391 -SHAKE stats (type/ave/delta) on step 1470000 - 2 1.09015 2.56483e-06 - 4 0.945129 0 - 5 1.00014 1.02439e-05 - 6 109.47 0.000719119 ----------------- Step 1470000 ----- CPU = 4139.6796 (sec) ---------------- -TotEng = -3379.1849 KinEng = 618.4272 Temp = 285.5085 -PotEng = -3997.6121 E_bond = 0.6495 E_angle = 4.8943 -E_dihed = 0.2507 E_impro = 0.0000 E_vdwl = 726.2153 -E_coul = 14754.1189 E_long = -19483.7408 Press = -257.9562 -Volume = 10952.6616 -SHAKE stats (type/ave/delta) on step 1475000 - 2 1.08995 4.45013e-06 - 4 0.944959 0 - 5 0.999956 8.66965e-06 - 6 109.47 0.000855511 ----------------- Step 1475000 ----- CPU = 4154.4335 (sec) ---------------- -TotEng = -3416.8113 KinEng = 669.7806 Temp = 309.2168 -PotEng = -4086.5919 E_bond = 2.4446 E_angle = 3.7545 -E_dihed = 1.0970 E_impro = 0.0000 E_vdwl = 764.1430 -E_coul = 14628.0422 E_long = -19486.0733 Press = -829.9826 -Volume = 10895.5017 -SHAKE stats (type/ave/delta) on step 1480000 - 2 1.09001 2.99155e-06 - 4 0.945014 0 - 5 1.00001 7.95434e-06 - 6 109.47 0.000705634 ----------------- Step 1480000 ----- CPU = 4168.4118 (sec) ---------------- -TotEng = -3392.5807 KinEng = 649.0074 Temp = 299.6264 -PotEng = -4041.5881 E_bond = 0.8814 E_angle = 2.1184 -E_dihed = 1.8488 E_impro = 0.0000 E_vdwl = 725.4067 -E_coul = 14713.4097 E_long = -19485.2531 Press = -927.1322 -Volume = 10977.4047 -SHAKE stats (type/ave/delta) on step 1485000 - 2 1.09 2.03449e-06 - 4 0.945003 1.55431e-15 - 5 1 8.52784e-06 - 6 109.47 0.000776648 ----------------- Step 1485000 ----- CPU = 4182.8554 (sec) ---------------- -TotEng = -3357.5721 KinEng = 678.2935 Temp = 313.1469 -PotEng = -4035.8656 E_bond = 0.0992 E_angle = 3.5882 -E_dihed = 0.6014 E_impro = 0.0000 E_vdwl = 796.2714 -E_coul = 14649.1659 E_long = -19485.5917 Press = 655.6589 -Volume = 10945.0714 -SHAKE stats (type/ave/delta) on step 1490000 - 2 1.09003 8.46867e-07 - 4 0.94502 0 - 5 1.00002 7.61931e-06 - 6 109.47 0.000633759 ----------------- Step 1490000 ----- CPU = 4196.9702 (sec) ---------------- -TotEng = -3375.8146 KinEng = 629.7769 Temp = 290.7483 -PotEng = -4005.5915 E_bond = 0.0829 E_angle = 3.5139 -E_dihed = 2.8173 E_impro = 0.0000 E_vdwl = 730.3397 -E_coul = 14744.4896 E_long = -19486.8348 Press = -397.4267 -Volume = 10910.4029 -SHAKE stats (type/ave/delta) on step 1495000 - 2 1.08996 8.48007e-07 - 4 0.944961 1.55431e-15 - 5 0.99996 5.82476e-06 - 6 109.47 0.000553665 ----------------- Step 1495000 ----- CPU = 4211.0493 (sec) ---------------- -TotEng = -3362.1826 KinEng = 680.5692 Temp = 314.1975 -PotEng = -4042.7518 E_bond = 0.8129 E_angle = 1.6437 -E_dihed = 0.9764 E_impro = 0.0000 E_vdwl = 722.1973 -E_coul = 14714.9315 E_long = -19483.3137 Press = -1337.7135 -Volume = 11249.7598 -SHAKE stats (type/ave/delta) on step 1500000 - 2 1.0901 9.54091e-07 - 4 0.945089 0 - 5 1.00009 5.50525e-06 - 6 109.47 0.000531463 ----------------- Step 1500000 ----- CPU = 4225.2575 (sec) ---------------- -TotEng = -3366.8158 KinEng = 649.4032 Temp = 299.8091 -PotEng = -4016.2190 E_bond = 0.5347 E_angle = 5.6965 -E_dihed = 1.2075 E_impro = 0.0000 E_vdwl = 741.6229 -E_coul = 14719.7279 E_long = -19485.0085 Press = -445.1616 -Volume = 11121.1469 -SHAKE stats (type/ave/delta) on step 1505000 - 2 1.08984 1.56325e-06 - 4 0.944864 1.66533e-15 - 5 0.999858 4.42774e-06 - 6 109.47 0.000519495 ----------------- Step 1505000 ----- CPU = 4238.5201 (sec) ---------------- -TotEng = -3406.0622 KinEng = 639.0947 Temp = 295.0500 -PotEng = -4045.1568 E_bond = 0.6927 E_angle = 3.2245 -E_dihed = 0.1333 E_impro = 0.0000 E_vdwl = 789.5816 -E_coul = 14646.3176 E_long = -19485.1065 Press = 108.2792 -Volume = 10906.8359 -SHAKE stats (type/ave/delta) on step 1510000 - 2 1.09003 2.29577e-06 - 4 0.945025 9.99201e-16 - 5 1.00003 1.73212e-05 - 6 109.47 0.00147217 ----------------- Step 1510000 ----- CPU = 4251.1821 (sec) ---------------- -TotEng = -3322.0173 KinEng = 700.6385 Temp = 323.4629 -PotEng = -4022.6558 E_bond = 1.3118 E_angle = 4.2040 -E_dihed = 0.0994 E_impro = 0.0000 E_vdwl = 771.9475 -E_coul = 14684.6728 E_long = -19484.8915 Press = 65.1232 -Volume = 10832.1849 -SHAKE stats (type/ave/delta) on step 1515000 - 2 1.08995 1.91543e-06 - 4 0.94496 0 - 5 0.999958 7.7367e-06 - 6 109.47 0.000527965 ----------------- Step 1515000 ----- CPU = 4263.7443 (sec) ---------------- -TotEng = -3411.6872 KinEng = 646.4896 Temp = 298.4640 -PotEng = -4058.1768 E_bond = 0.2365 E_angle = 3.7119 -E_dihed = 0.2327 E_impro = 0.0000 E_vdwl = 827.5734 -E_coul = 14594.5500 E_long = -19484.4813 Press = 1031.0911 -Volume = 10768.5286 -SHAKE stats (type/ave/delta) on step 1520000 - 2 1.09012 1.15574e-06 - 4 0.945103 0 - 5 1.00011 3.58108e-06 - 6 109.47 0.000376876 ----------------- Step 1520000 ----- CPU = 4277.6240 (sec) ---------------- -TotEng = -3434.2297 KinEng = 610.2098 Temp = 281.7148 -PotEng = -4044.4395 E_bond = 1.1872 E_angle = 4.7678 -E_dihed = 0.2938 E_impro = 0.0000 E_vdwl = 801.0760 -E_coul = 14633.7063 E_long = -19485.4706 Press = 266.6870 -Volume = 11037.6405 -SHAKE stats (type/ave/delta) on step 1525000 - 2 1.09002 1.28568e-06 - 4 0.945015 0 - 5 1.00002 6.02784e-06 - 6 109.47 0.000548402 ----------------- Step 1525000 ----- CPU = 4291.0038 (sec) ---------------- -TotEng = -3343.0908 KinEng = 656.9650 Temp = 303.3002 -PotEng = -4000.0557 E_bond = 0.5071 E_angle = 3.8896 -E_dihed = 1.5030 E_impro = 0.0000 E_vdwl = 680.3089 -E_coul = 14799.7158 E_long = -19485.9801 Press = -1440.7707 -Volume = 10993.5461 -SHAKE stats (type/ave/delta) on step 1530000 - 2 1.09004 4.35219e-06 - 4 0.945034 0 - 5 1.00004 1.23383e-05 - 6 109.47 0.000941551 ----------------- Step 1530000 ----- CPU = 4304.8323 (sec) ---------------- -TotEng = -3396.2160 KinEng = 637.3412 Temp = 294.2405 -PotEng = -4033.5572 E_bond = 0.2314 E_angle = 6.6034 -E_dihed = 0.1983 E_impro = 0.0000 E_vdwl = 835.8518 -E_coul = 14609.4576 E_long = -19485.8997 Press = 1189.6383 -Volume = 11116.1268 -SHAKE stats (type/ave/delta) on step 1535000 - 2 1.08985 1.14505e-06 - 4 0.94487 0 - 5 0.999862 4.51137e-06 - 6 109.47 0.000440649 ----------------- Step 1535000 ----- CPU = 4319.8225 (sec) ---------------- -TotEng = -3365.8187 KinEng = 656.5311 Temp = 303.0999 -PotEng = -4022.3498 E_bond = 0.3255 E_angle = 4.8947 -E_dihed = 0.0921 E_impro = 0.0000 E_vdwl = 741.8463 -E_coul = 14715.4678 E_long = -19484.9762 Press = -539.2354 -Volume = 11090.4751 -SHAKE stats (type/ave/delta) on step 1540000 - 2 1.08989 7.07889e-06 - 4 0.944903 0 - 5 0.999896 8.16019e-06 - 6 109.47 0.000998153 ----------------- Step 1540000 ----- CPU = 4333.8202 (sec) ---------------- -TotEng = -3350.8153 KinEng = 653.1609 Temp = 301.5440 -PotEng = -4003.9762 E_bond = 0.0762 E_angle = 4.1548 -E_dihed = 0.1306 E_impro = 0.0000 E_vdwl = 748.3097 -E_coul = 14727.9173 E_long = -19484.5649 Press = -29.6326 -Volume = 10875.5590 -SHAKE stats (type/ave/delta) on step 1545000 - 2 1.08989 2.49806e-06 - 4 0.944902 0 - 5 0.999898 9.45714e-06 - 6 109.47 0.000969082 ----------------- Step 1545000 ----- CPU = 4347.8198 (sec) ---------------- -TotEng = -3426.8910 KinEng = 646.9044 Temp = 298.6555 -PotEng = -4073.7954 E_bond = 0.4489 E_angle = 3.5806 -E_dihed = 0.5169 E_impro = 0.0000 E_vdwl = 740.3276 -E_coul = 14666.3554 E_long = -19485.0247 Press = -742.4680 -Volume = 10809.5936 -SHAKE stats (type/ave/delta) on step 1550000 - 2 1.09001 1.06221e-06 - 4 0.945005 0 - 5 1.00001 4.35357e-06 - 6 109.47 0.00050585 ----------------- Step 1550000 ----- CPU = 4362.3173 (sec) ---------------- -TotEng = -3375.5465 KinEng = 639.7946 Temp = 295.3732 -PotEng = -4015.3412 E_bond = 0.1650 E_angle = 8.2837 -E_dihed = 0.2848 E_impro = 0.0000 E_vdwl = 772.6284 -E_coul = 14687.7943 E_long = -19484.4973 Press = -121.7940 -Volume = 11094.1675 -SHAKE stats (type/ave/delta) on step 1555000 - 2 1.08996 2.4582e-06 - 4 0.944967 0 - 5 0.999967 1.55349e-05 - 6 109.47 0.00161768 ----------------- Step 1555000 ----- CPU = 4376.5054 (sec) ---------------- -TotEng = -3386.2964 KinEng = 669.5724 Temp = 309.1207 -PotEng = -4055.8688 E_bond = 0.2181 E_angle = 3.6500 -E_dihed = 0.4039 E_impro = 0.0000 E_vdwl = 810.5271 -E_coul = 14611.4321 E_long = -19482.1001 Press = 465.2508 -Volume = 11025.3853 -SHAKE stats (type/ave/delta) on step 1560000 - 2 1.09004 1.78702e-06 - 4 0.945032 0 - 5 1.00003 9.56501e-06 - 6 109.47 0.000775996 ----------------- Step 1560000 ----- CPU = 4391.4806 (sec) ---------------- -TotEng = -3390.2180 KinEng = 640.5475 Temp = 295.7207 -PotEng = -4030.7655 E_bond = 0.6189 E_angle = 6.5120 -E_dihed = 1.1969 E_impro = 0.0000 E_vdwl = 803.6369 -E_coul = 14642.7064 E_long = -19485.4367 Press = 581.5913 -Volume = 11087.3133 -SHAKE stats (type/ave/delta) on step 1565000 - 2 1.09009 2.7112e-07 + 5 0.999961 6.05764e-06 + 6 109.47 0.000592713 +---------------- Step 55000 ----- CPU = 179.2724 (sec) ---------------- +TotEng = -3411.6357 KinEng = 613.4915 Temp = 283.2298 +PotEng = -4025.1271 E_bond = 0.3094 E_angle = 3.8582 +E_dihed = 0.7113 E_impro = 0.0000 E_vdwl = 747.4646 +E_coul = 14745.8974 E_long = -19523.3680 Press = -708.3316 +Volume = 11025.9184 +SHAKE stats (type/ave/delta) on step 60000 + 2 1.09009 2.43046e-07 4 0.945079 0 - 5 1.00008 4.66534e-06 - 6 109.47 0.000389739 ----------------- Step 1565000 ----- CPU = 4406.2271 (sec) ---------------- -TotEng = -3367.5863 KinEng = 649.9478 Temp = 300.0606 -PotEng = -4017.5341 E_bond = 0.1060 E_angle = 3.3155 -E_dihed = 0.0937 E_impro = 0.0000 E_vdwl = 783.4305 -E_coul = 14680.9540 E_long = -19485.4338 Press = 158.5872 -Volume = 11184.7800 -SHAKE stats (type/ave/delta) on step 1570000 - 2 1.09004 1.18337e-06 - 4 0.945038 0 - 5 1.00004 5.48199e-06 - 6 109.47 0.000575055 ----------------- Step 1570000 ----- CPU = 4420.5740 (sec) ---------------- -TotEng = -3446.5063 KinEng = 628.6340 Temp = 290.2206 -PotEng = -4075.1403 E_bond = 0.1344 E_angle = 2.1526 -E_dihed = 0.1047 E_impro = 0.0000 E_vdwl = 776.3193 -E_coul = 14631.4863 E_long = -19485.3376 Press = -562.4056 -Volume = 11003.7716 -SHAKE stats (type/ave/delta) on step 1575000 - 2 1.08993 9.30084e-07 - 4 0.944937 0 - 5 0.999934 6.35869e-06 - 6 109.47 0.000531616 ----------------- Step 1575000 ----- CPU = 4434.8121 (sec) ---------------- -TotEng = -3368.2221 KinEng = 649.6783 Temp = 299.9361 -PotEng = -4017.9004 E_bond = 0.0537 E_angle = 2.9001 -E_dihed = 0.2024 E_impro = 0.0000 E_vdwl = 821.9570 -E_coul = 14638.9059 E_long = -19481.9194 Press = 1054.1584 -Volume = 10980.4383 -SHAKE stats (type/ave/delta) on step 1580000 - 2 1.08993 7.62703e-08 - 4 0.944938 0 - 5 0.999935 5.1592e-06 - 6 109.47 0.000423839 ----------------- Step 1580000 ----- CPU = 4449.1601 (sec) ---------------- -TotEng = -3358.8665 KinEng = 651.1877 Temp = 300.6330 -PotEng = -4010.0542 E_bond = 0.5539 E_angle = 5.0118 -E_dihed = 0.4458 E_impro = 0.0000 E_vdwl = 751.4600 -E_coul = 14716.7831 E_long = -19484.3088 Press = -341.8885 -Volume = 11212.8476 -SHAKE stats (type/ave/delta) on step 1585000 - 2 1.08998 7.82497e-07 - 4 0.944984 9.99201e-16 - 5 0.999984 7.65298e-06 - 6 109.47 0.000637174 ----------------- Step 1585000 ----- CPU = 4463.4633 (sec) ---------------- -TotEng = -3348.3174 KinEng = 642.1789 Temp = 296.4739 -PotEng = -3990.4962 E_bond = 0.3219 E_angle = 3.5328 -E_dihed = 0.1978 E_impro = 0.0000 E_vdwl = 708.2169 -E_coul = 14782.2188 E_long = -19484.9845 Press = -1089.9892 -Volume = 11079.9866 -SHAKE stats (type/ave/delta) on step 1590000 - 2 1.08991 6.3535e-07 - 4 0.944923 0 - 5 0.999918 6.0078e-06 - 6 109.47 0.000558382 ----------------- Step 1590000 ----- CPU = 4477.8393 (sec) ---------------- -TotEng = -3320.5624 KinEng = 683.6486 Temp = 315.6192 -PotEng = -4004.2110 E_bond = 1.3970 E_angle = 3.6041 -E_dihed = 0.1779 E_impro = 0.0000 E_vdwl = 768.1485 -E_coul = 14705.5968 E_long = -19483.1353 Press = -58.8921 -Volume = 11035.9618 -SHAKE stats (type/ave/delta) on step 1595000 - 2 1.09009 3.89474e-06 - 4 0.945076 0 - 5 1.00008 1.14909e-05 - 6 109.47 0.001023 ----------------- Step 1595000 ----- CPU = 4492.5440 (sec) ---------------- -TotEng = -3410.2476 KinEng = 643.2060 Temp = 296.9481 -PotEng = -4053.4536 E_bond = 0.3820 E_angle = 6.0200 -E_dihed = 0.8202 E_impro = 0.0000 E_vdwl = 738.2674 -E_coul = 14686.7096 E_long = -19485.6527 Press = -451.0218 -Volume = 10895.8762 -SHAKE stats (type/ave/delta) on step 1600000 - 2 1.08994 1.37851e-06 - 4 0.944948 0 - 5 0.999946 6.55051e-06 - 6 109.47 0.000816208 ----------------- Step 1600000 ----- CPU = 4506.7871 (sec) ---------------- -TotEng = -3424.3526 KinEng = 622.9938 Temp = 287.6167 -PotEng = -4047.3464 E_bond = 0.3448 E_angle = 4.1607 -E_dihed = 0.7850 E_impro = 0.0000 E_vdwl = 736.1528 -E_coul = 14696.2207 E_long = -19485.0104 Press = -669.0743 -Volume = 10858.3092 -SHAKE stats (type/ave/delta) on step 1605000 - 2 1.09002 3.65384e-07 - 4 0.945016 4.44089e-16 - 5 1.00002 4.72179e-06 - 6 109.47 0.000438512 ----------------- Step 1605000 ----- CPU = 4520.7299 (sec) ---------------- -TotEng = -3352.4191 KinEng = 677.5071 Temp = 312.7839 -PotEng = -4029.9262 E_bond = 0.5562 E_angle = 4.5979 -E_dihed = 1.0825 E_impro = 0.0000 E_vdwl = 757.7719 -E_coul = 14688.6337 E_long = -19482.5684 Press = -273.1740 -Volume = 10963.9243 -SHAKE stats (type/ave/delta) on step 1610000 - 2 1.09015 4.65779e-07 - 4 0.945127 0 - 5 1.00014 7.85349e-06 - 6 109.47 0.000726405 ----------------- Step 1610000 ----- CPU = 4534.6738 (sec) ---------------- -TotEng = -3441.0322 KinEng = 609.0336 Temp = 281.1717 -PotEng = -4050.0657 E_bond = 0.7325 E_angle = 5.9405 -E_dihed = 0.3091 E_impro = 0.0000 E_vdwl = 815.0284 -E_coul = 14612.7202 E_long = -19484.7964 Press = 879.5780 -Volume = 10768.9553 -SHAKE stats (type/ave/delta) on step 1615000 - 2 1.08999 3.45786e-06 - 4 0.944994 0 - 5 0.999994 5.13261e-06 - 6 109.47 0.000512712 ----------------- Step 1615000 ----- CPU = 4549.3053 (sec) ---------------- -TotEng = -3388.2928 KinEng = 645.1511 Temp = 297.8461 -PotEng = -4033.4439 E_bond = 1.2096 E_angle = 4.0083 -E_dihed = 0.4015 E_impro = 0.0000 E_vdwl = 756.0988 -E_coul = 14688.3328 E_long = -19483.4949 Press = -234.3416 -Volume = 10911.5184 -SHAKE stats (type/ave/delta) on step 1620000 - 2 1.09001 5.71685e-07 + 5 1.00008 4.03087e-06 + 6 109.47 0.000375721 +---------------- Step 60000 ----- CPU = 196.0932 (sec) ---------------- +TotEng = -3413.0916 KinEng = 612.9819 Temp = 282.9946 +PotEng = -4026.0735 E_bond = 0.4260 E_angle = 3.2204 +E_dihed = 0.4820 E_impro = 0.0000 E_vdwl = 790.1100 +E_coul = 14704.3384 E_long = -19524.6502 Press = 466.2996 +Volume = 10923.1024 +SHAKE stats (type/ave/delta) on step 65000 + 2 1.09001 8.56111e-07 4 0.945007 0 - 5 1.00001 3.68949e-06 - 6 109.47 0.000380341 ----------------- Step 1620000 ----- CPU = 4563.2550 (sec) ---------------- -TotEng = -3346.7468 KinEng = 651.8419 Temp = 300.9350 -PotEng = -3998.5887 E_bond = 0.2746 E_angle = 3.6082 -E_dihed = 0.3206 E_impro = 0.0000 E_vdwl = 778.7007 -E_coul = 14704.1388 E_long = -19485.6316 Press = 285.2151 -Volume = 11073.6968 -SHAKE stats (type/ave/delta) on step 1625000 - 2 1.09003 1.54078e-06 - 4 0.945023 0 - 5 1.00003 5.94882e-06 - 6 109.47 0.000509996 ----------------- Step 1625000 ----- CPU = 4577.0839 (sec) ---------------- -TotEng = -3391.0937 KinEng = 634.9224 Temp = 293.1238 -PotEng = -4026.0161 E_bond = 0.8395 E_angle = 4.5466 -E_dihed = 0.6961 E_impro = 0.0000 E_vdwl = 800.4177 -E_coul = 14650.5885 E_long = -19483.1046 Press = 916.1987 -Volume = 10887.6187 -SHAKE stats (type/ave/delta) on step 1630000 - 2 1.08999 4.74836e-07 - 4 0.944991 0 - 5 0.999992 4.49869e-06 - 6 109.47 0.000416693 ----------------- Step 1630000 ----- CPU = 4589.9303 (sec) ---------------- -TotEng = -3387.8827 KinEng = 638.1252 Temp = 294.6024 -PotEng = -4026.0078 E_bond = 1.3850 E_angle = 3.1747 -E_dihed = 0.1883 E_impro = 0.0000 E_vdwl = 763.1621 -E_coul = 14689.6055 E_long = -19483.5235 Press = -3.8045 -Volume = 11055.2774 -SHAKE stats (type/ave/delta) on step 1635000 - 2 1.08993 9.55493e-07 - 4 0.944937 0 - 5 0.999934 1.17006e-05 - 6 109.47 0.00082881 ----------------- Step 1635000 ----- CPU = 4602.7987 (sec) ---------------- -TotEng = -3407.7709 KinEng = 624.0918 Temp = 288.1237 -PotEng = -4031.8627 E_bond = 0.4901 E_angle = 4.4072 -E_dihed = 1.5260 E_impro = 0.0000 E_vdwl = 787.2248 -E_coul = 14659.3939 E_long = -19484.9047 Press = 128.6895 -Volume = 11035.4799 -SHAKE stats (type/ave/delta) on step 1640000 - 2 1.09007 1.14824e-06 - 4 0.945063 0 - 5 1.00007 5.40019e-06 - 6 109.47 0.000516646 ----------------- Step 1640000 ----- CPU = 4615.7796 (sec) ---------------- -TotEng = -3364.6877 KinEng = 647.9899 Temp = 299.1567 -PotEng = -4012.6775 E_bond = 0.9064 E_angle = 3.6114 -E_dihed = 1.2811 E_impro = 0.0000 E_vdwl = 753.1018 -E_coul = 14711.5626 E_long = -19483.1409 Press = -55.8222 -Volume = 10824.6012 -SHAKE stats (type/ave/delta) on step 1645000 - 2 1.08985 2.93753e-06 - 4 0.944868 0 - 5 0.999862 7.81539e-06 - 6 109.47 0.000676123 ----------------- Step 1645000 ----- CPU = 4628.6127 (sec) ---------------- -TotEng = -3385.2875 KinEng = 639.8654 Temp = 295.4058 -PotEng = -4025.1529 E_bond = 0.9746 E_angle = 4.6276 -E_dihed = 0.7796 E_impro = 0.0000 E_vdwl = 756.3702 -E_coul = 14696.9007 E_long = -19484.8057 Press = -241.2167 -Volume = 11004.7811 -SHAKE stats (type/ave/delta) on step 1650000 - 2 1.08998 7.16787e-07 + 5 1.00001 6.52157e-06 + 6 109.47 0.000726778 +---------------- Step 65000 ----- CPU = 213.0296 (sec) ---------------- +TotEng = -3360.0412 KinEng = 639.9611 Temp = 295.4500 +PotEng = -4000.0024 E_bond = 0.0584 E_angle = 3.4731 +E_dihed = 0.1611 E_impro = 0.0000 E_vdwl = 796.4423 +E_coul = 14722.3352 E_long = -19522.4725 Press = 336.2924 +Volume = 11186.0291 +SHAKE stats (type/ave/delta) on step 70000 + 2 1.08999 5.60218e-07 + 4 0.94499 0 + 5 0.999991 3.7913e-06 + 6 109.47 0.000402107 +---------------- Step 70000 ----- CPU = 230.4044 (sec) ---------------- +TotEng = -3363.0580 KinEng = 652.5443 Temp = 301.2593 +PotEng = -4015.6022 E_bond = 0.8622 E_angle = 2.4186 +E_dihed = 0.4175 E_impro = 0.0000 E_vdwl = 791.4488 +E_coul = 14713.1761 E_long = -19523.9255 Press = 435.7487 +Volume = 11036.9353 +SHAKE stats (type/ave/delta) on step 75000 + 2 1.08998 5.15816e-06 4 0.94498 0 - 5 0.99998 4.89263e-06 - 6 109.47 0.000450193 ----------------- Step 1650000 ----- CPU = 4641.6199 (sec) ---------------- -TotEng = -3334.0564 KinEng = 685.5348 Temp = 316.4900 -PotEng = -4019.5912 E_bond = 0.4235 E_angle = 3.6325 -E_dihed = 1.1705 E_impro = 0.0000 E_vdwl = 788.6772 -E_coul = 14670.2178 E_long = -19483.7126 Press = 584.8468 -Volume = 10945.6185 -SHAKE stats (type/ave/delta) on step 1655000 - 2 1.09 5.47194e-07 - 4 0.944997 0 - 5 0.999997 4.08123e-06 - 6 109.47 0.000382061 ----------------- Step 1655000 ----- CPU = 4655.7942 (sec) ---------------- -TotEng = -3413.1949 KinEng = 667.8604 Temp = 308.3303 -PotEng = -4081.0553 E_bond = 0.0169 E_angle = 3.2505 -E_dihed = 0.7321 E_impro = 0.0000 E_vdwl = 785.1410 -E_coul = 14614.7520 E_long = -19484.9479 Press = 64.7457 -Volume = 10951.5436 -SHAKE stats (type/ave/delta) on step 1660000 - 2 1.08994 2.89273e-07 - 4 0.944947 8.88178e-16 - 5 0.999944 4.20528e-06 - 6 109.47 0.000388057 ----------------- Step 1660000 ----- CPU = 4669.8431 (sec) ---------------- -TotEng = -3357.2710 KinEng = 661.1544 Temp = 305.2343 -PotEng = -4018.4254 E_bond = 0.0237 E_angle = 2.8703 -E_dihed = 0.0480 E_impro = 0.0000 E_vdwl = 770.9074 -E_coul = 14689.6606 E_long = -19481.9354 Press = -182.3074 -Volume = 11181.2800 -SHAKE stats (type/ave/delta) on step 1665000 - 2 1.08997 3.17595e-07 - 4 0.944972 0 - 5 0.999971 4.47599e-06 - 6 109.47 0.00040005 ----------------- Step 1665000 ----- CPU = 4684.3503 (sec) ---------------- -TotEng = -3290.8238 KinEng = 682.5859 Temp = 315.1286 -PotEng = -3973.4097 E_bond = 1.4645 E_angle = 2.5331 -E_dihed = 0.3633 E_impro = 0.0000 E_vdwl = 739.0573 -E_coul = 14765.4604 E_long = -19482.2883 Press = -192.7363 -Volume = 11144.8678 -SHAKE stats (type/ave/delta) on step 1670000 - 2 1.09005 1.61569e-06 - 4 0.945046 0 - 5 1.00005 8.28858e-06 - 6 109.47 0.000686149 ----------------- Step 1670000 ----- CPU = 4698.7905 (sec) ---------------- -TotEng = -3338.4065 KinEng = 653.5396 Temp = 301.7188 -PotEng = -3991.9462 E_bond = 0.1518 E_angle = 2.3562 -E_dihed = 0.3791 E_impro = 0.0000 E_vdwl = 754.8605 -E_coul = 14732.7344 E_long = -19482.4282 Press = 38.9052 -Volume = 10891.9910 -SHAKE stats (type/ave/delta) on step 1675000 - 2 1.09007 5.0485e-07 - 4 0.945056 0 - 5 1.00006 4.88526e-06 - 6 109.47 0.000408561 ----------------- Step 1675000 ----- CPU = 4713.2087 (sec) ---------------- -TotEng = -3374.5567 KinEng = 655.1773 Temp = 302.4749 -PotEng = -4029.7340 E_bond = 0.0156 E_angle = 2.5254 -E_dihed = 0.1504 E_impro = 0.0000 E_vdwl = 757.8761 -E_coul = 14692.8803 E_long = -19483.1818 Press = -204.3362 -Volume = 10907.9842 -SHAKE stats (type/ave/delta) on step 1680000 - 2 1.09004 1.35359e-06 - 4 0.945034 0 - 5 1.00004 1.11494e-05 - 6 109.47 0.000898199 ----------------- Step 1680000 ----- CPU = 4727.7515 (sec) ---------------- -TotEng = -3431.1366 KinEng = 630.2430 Temp = 290.9635 -PotEng = -4061.3797 E_bond = 0.5950 E_angle = 2.8306 -E_dihed = 0.6062 E_impro = 0.0000 E_vdwl = 744.1418 -E_coul = 14674.3642 E_long = -19483.9175 Press = -743.6477 -Volume = 10996.6540 -SHAKE stats (type/ave/delta) on step 1685000 - 2 1.09008 1.9434e-06 - 4 0.945069 0 - 5 1.00007 9.83064e-06 - 6 109.47 0.000865948 ----------------- Step 1685000 ----- CPU = 4742.5690 (sec) ---------------- -TotEng = -3374.6342 KinEng = 654.4120 Temp = 302.1215 -PotEng = -4029.0462 E_bond = 0.4666 E_angle = 3.5082 -E_dihed = 0.2306 E_impro = 0.0000 E_vdwl = 801.9791 -E_coul = 14649.4043 E_long = -19484.6350 Press = 1006.8516 -Volume = 10847.8652 -SHAKE stats (type/ave/delta) on step 1690000 - 2 1.09005 2.14586e-06 - 4 0.945046 0 - 5 1.00005 9.05906e-06 - 6 109.47 0.000812761 ----------------- Step 1690000 ----- CPU = 4757.1379 (sec) ---------------- -TotEng = -3368.9430 KinEng = 664.2007 Temp = 306.6407 -PotEng = -4033.1437 E_bond = 0.0652 E_angle = 3.3726 -E_dihed = 0.3019 E_impro = 0.0000 E_vdwl = 819.4524 -E_coul = 14629.1042 E_long = -19485.4400 Press = 1310.2237 -Volume = 10764.5877 -SHAKE stats (type/ave/delta) on step 1695000 - 2 1.08993 3.00226e-07 - 4 0.944937 0 - 5 0.999934 4.55749e-06 - 6 109.47 0.000426749 ----------------- Step 1695000 ----- CPU = 4771.6101 (sec) ---------------- -TotEng = -3363.0720 KinEng = 636.0498 Temp = 293.6443 -PotEng = -3999.1217 E_bond = 0.3613 E_angle = 2.1938 -E_dihed = 0.1694 E_impro = 0.0000 E_vdwl = 776.3813 -E_coul = 14703.8016 E_long = -19482.0290 Press = 801.7068 -Volume = 10743.1212 -SHAKE stats (type/ave/delta) on step 1700000 - 2 1.08996 1.90008e-06 - 4 0.944968 1.33227e-15 - 5 0.999967 8.07191e-06 - 6 109.47 0.000588719 ----------------- Step 1700000 ----- CPU = 4785.9633 (sec) ---------------- -TotEng = -3443.7704 KinEng = 642.7373 Temp = 296.7317 -PotEng = -4086.5077 E_bond = 1.1723 E_angle = 3.3485 -E_dihed = 0.4445 E_impro = 0.0000 E_vdwl = 817.1433 -E_coul = 14577.6445 E_long = -19486.2608 Press = 454.2840 -Volume = 10969.3904 -SHAKE stats (type/ave/delta) on step 1705000 - 2 1.09009 1.83098e-07 - 4 0.945082 0 - 5 1.00009 4.28945e-06 - 6 109.47 0.000384365 ----------------- Step 1705000 ----- CPU = 4799.9139 (sec) ---------------- -TotEng = -3365.3962 KinEng = 662.2834 Temp = 305.7555 -PotEng = -4027.6796 E_bond = 0.9708 E_angle = 3.5459 -E_dihed = 1.5119 E_impro = 0.0000 E_vdwl = 752.8457 -E_coul = 14700.0511 E_long = -19486.6051 Press = -282.8540 -Volume = 11008.8099 -SHAKE stats (type/ave/delta) on step 1710000 - 2 1.09007 1.29402e-06 - 4 0.94506 0 - 5 1.00006 5.00246e-06 - 6 109.47 0.000577373 ----------------- Step 1710000 ----- CPU = 4814.2150 (sec) ---------------- -TotEng = -3307.5979 KinEng = 709.7710 Temp = 327.6791 -PotEng = -4017.3689 E_bond = 0.3142 E_angle = 2.4658 -E_dihed = 1.5972 E_impro = 0.0000 E_vdwl = 713.9816 -E_coul = 14746.4590 E_long = -19482.1867 Press = -1348.2595 -Volume = 11220.1502 -SHAKE stats (type/ave/delta) on step 1715000 - 2 1.08994 1.0393e-05 - 4 0.944951 0 - 5 0.99995 2.02057e-05 - 6 109.47 0.00188521 ----------------- Step 1715000 ----- CPU = 4828.2929 (sec) ---------------- -TotEng = -3324.5831 KinEng = 653.3563 Temp = 301.6342 -PotEng = -3977.9394 E_bond = 0.9107 E_angle = 2.6928 -E_dihed = 0.2071 E_impro = 0.0000 E_vdwl = 734.1723 -E_coul = 14767.8385 E_long = -19483.7607 Press = -103.5392 -Volume = 11078.2568 -SHAKE stats (type/ave/delta) on step 1720000 - 2 1.08997 1.39305e-06 - 4 0.944975 0 - 5 0.999974 7.80768e-06 - 6 109.47 0.000712235 ----------------- Step 1720000 ----- CPU = 4842.5864 (sec) ---------------- -TotEng = -3358.3401 KinEng = 677.8032 Temp = 312.9206 -PotEng = -4036.1433 E_bond = 0.7141 E_angle = 4.7043 -E_dihed = 1.1353 E_impro = 0.0000 E_vdwl = 739.3786 -E_coul = 14700.6051 E_long = -19482.6807 Press = -794.2820 -Volume = 11191.7514 -SHAKE stats (type/ave/delta) on step 1725000 - 2 1.09018 5.52202e-08 - 4 0.945158 1.77636e-15 - 5 1.00017 3.86768e-06 - 6 109.47 0.000394834 ----------------- Step 1725000 ----- CPU = 4857.0414 (sec) ---------------- -TotEng = -3305.6746 KinEng = 661.0525 Temp = 305.1873 -PotEng = -3966.7270 E_bond = 0.2571 E_angle = 4.2582 -E_dihed = 0.4244 E_impro = 0.0000 E_vdwl = 689.4273 -E_coul = 14823.3615 E_long = -19484.4555 Press = -884.4486 -Volume = 10916.4613 -SHAKE stats (type/ave/delta) on step 1730000 - 2 1.08993 7.55133e-07 - 4 0.94494 0 - 5 0.999937 5.28588e-06 - 6 109.47 0.000490189 ----------------- Step 1730000 ----- CPU = 4871.9302 (sec) ---------------- -TotEng = -3363.1201 KinEng = 653.2361 Temp = 301.5787 -PotEng = -4016.3562 E_bond = 0.0002 E_angle = 3.1566 -E_dihed = 0.1098 E_impro = 0.0000 E_vdwl = 719.0189 -E_coul = 14745.5786 E_long = -19484.2203 Press = -1282.4724 -Volume = 11306.0787 -SHAKE stats (type/ave/delta) on step 1735000 - 2 1.09003 1.35639e-06 - 4 0.945025 0 - 5 1.00003 7.05167e-06 - 6 109.47 0.000765068 ----------------- Step 1735000 ----- CPU = 4886.8822 (sec) ---------------- -TotEng = -3447.3306 KinEng = 637.6378 Temp = 294.3775 -PotEng = -4084.9685 E_bond = 0.0454 E_angle = 2.2345 -E_dihed = 0.2267 E_impro = 0.0000 E_vdwl = 836.7541 -E_coul = 14560.4366 E_long = -19484.6657 Press = 1069.1113 -Volume = 10809.4175 -SHAKE stats (type/ave/delta) on step 1740000 - 2 1.09003 5.04354e-07 - 4 0.945025 0 - 5 1.00003 7.5043e-06 - 6 109.47 0.00055039 ----------------- Step 1740000 ----- CPU = 4901.3152 (sec) ---------------- -TotEng = -3324.2021 KinEng = 673.8286 Temp = 311.0856 -PotEng = -3998.0307 E_bond = 0.3475 E_angle = 3.0122 -E_dihed = 0.0790 E_impro = 0.0000 E_vdwl = 728.0557 -E_coul = 14753.8096 E_long = -19483.3348 Press = -681.5370 -Volume = 11119.7568 -SHAKE stats (type/ave/delta) on step 1745000 - 2 1.09003 4.4652e-07 - 4 0.945023 1.11022e-15 - 5 1.00002 6.01128e-06 - 6 109.47 0.000512591 ----------------- Step 1745000 ----- CPU = 4915.8138 (sec) ---------------- -TotEng = -3466.1167 KinEng = 626.9917 Temp = 289.4624 -PotEng = -4093.1083 E_bond = 1.4402 E_angle = 5.2444 -E_dihed = 0.3826 E_impro = 0.0000 E_vdwl = 789.5359 -E_coul = 14595.1676 E_long = -19484.8790 Press = -21.5636 -Volume = 10751.4768 -SHAKE stats (type/ave/delta) on step 1750000 - 2 1.08997 6.53326e-07 - 4 0.944973 1.77636e-15 - 5 0.999972 4.15134e-06 - 6 109.47 0.000491841 ----------------- Step 1750000 ----- CPU = 4929.9730 (sec) ---------------- -TotEng = -3403.2258 KinEng = 634.7765 Temp = 293.0564 -PotEng = -4038.0023 E_bond = 0.5661 E_angle = 2.3251 -E_dihed = 0.9613 E_impro = 0.0000 E_vdwl = 705.5769 -E_coul = 14736.6260 E_long = -19484.0577 Press = -1304.6006 -Volume = 10920.4761 -SHAKE stats (type/ave/delta) on step 1755000 - 2 1.09006 3.61361e-07 - 4 0.945052 6.66134e-16 - 5 1.00006 7.20972e-06 - 6 109.47 0.0004777 ----------------- Step 1755000 ----- CPU = 4942.9726 (sec) ---------------- -TotEng = -3336.8316 KinEng = 644.5558 Temp = 297.5712 -PotEng = -3981.3874 E_bond = 0.6125 E_angle = 3.4543 -E_dihed = 0.4080 E_impro = 0.0000 E_vdwl = 765.9356 -E_coul = 14733.9585 E_long = -19485.7562 Press = 445.1887 -Volume = 10906.7937 -SHAKE stats (type/ave/delta) on step 1760000 - 2 1.09015 9.38882e-06 - 4 0.945132 0 - 5 1.00014 1.60403e-05 - 6 109.47 0.00148918 ----------------- Step 1760000 ----- CPU = 4955.9107 (sec) ---------------- -TotEng = -3369.8868 KinEng = 652.6754 Temp = 301.3198 -PotEng = -4022.5623 E_bond = 0.0122 E_angle = 2.0400 -E_dihed = 0.0557 E_impro = 0.0000 E_vdwl = 714.2931 -E_coul = 14745.5074 E_long = -19484.4706 Press = -972.9988 -Volume = 10928.6546 -SHAKE stats (type/ave/delta) on step 1765000 - 2 1.09009 5.44531e-07 - 4 0.945074 0 - 5 1.00008 4.86155e-06 - 6 109.47 0.000404954 ----------------- Step 1765000 ----- CPU = 4968.6006 (sec) ---------------- -TotEng = -3379.1406 KinEng = 672.6396 Temp = 310.5367 -PotEng = -4051.7801 E_bond = 0.3176 E_angle = 2.2716 -E_dihed = 0.2049 E_impro = 0.0000 E_vdwl = 806.4285 -E_coul = 14623.0452 E_long = -19484.0480 Press = 714.5387 -Volume = 10851.6046 -SHAKE stats (type/ave/delta) on step 1770000 - 2 1.09008 7.06844e-07 - 4 0.945073 0 - 5 1.00008 6.56054e-06 - 6 109.47 0.000711405 ----------------- Step 1770000 ----- CPU = 4981.7412 (sec) ---------------- -TotEng = -3380.1217 KinEng = 638.4754 Temp = 294.7641 -PotEng = -4018.5971 E_bond = 0.1659 E_angle = 3.2386 -E_dihed = 0.2321 E_impro = 0.0000 E_vdwl = 742.0700 -E_coul = 14723.1229 E_long = -19487.4266 Press = 188.9520 -Volume = 10651.2404 -SHAKE stats (type/ave/delta) on step 1775000 - 2 1.09 1.85589e-07 - 4 0.945003 0 - 5 1 3.86163e-06 - 6 109.47 0.000368043 ----------------- Step 1775000 ----- CPU = 4995.1925 (sec) ---------------- -TotEng = -3454.3140 KinEng = 611.3817 Temp = 282.2558 -PotEng = -4065.6957 E_bond = 0.3248 E_angle = 3.2058 -E_dihed = 0.0936 E_impro = 0.0000 E_vdwl = 754.9322 -E_coul = 14660.9396 E_long = -19485.1916 Press = -791.5988 -Volume = 11134.6055 -SHAKE stats (type/ave/delta) on step 1780000 - 2 1.09 8.18844e-07 - 4 0.944999 0 - 5 1 5.20553e-06 - 6 109.47 0.000421997 ----------------- Step 1780000 ----- CPU = 5009.1578 (sec) ---------------- -TotEng = -3339.9748 KinEng = 656.7673 Temp = 303.2089 -PotEng = -3996.7421 E_bond = 0.5133 E_angle = 1.8292 -E_dihed = 1.1531 E_impro = 0.0000 E_vdwl = 757.0002 -E_coul = 14727.8233 E_long = -19485.0612 Press = 366.9222 -Volume = 10771.5830 -SHAKE stats (type/ave/delta) on step 1785000 - 2 1.08985 7.31693e-07 - 4 0.944872 0 - 5 0.999866 5.16349e-06 - 6 109.47 0.000462555 ----------------- Step 1785000 ----- CPU = 5023.1926 (sec) ---------------- -TotEng = -3421.4677 KinEng = 633.1509 Temp = 292.3060 -PotEng = -4054.6186 E_bond = 0.0098 E_angle = 2.4302 -E_dihed = 0.2328 E_impro = 0.0000 E_vdwl = 779.0162 -E_coul = 14647.2667 E_long = -19483.5743 Press = 294.7545 -Volume = 10799.0047 -SHAKE stats (type/ave/delta) on step 1790000 - 2 1.09007 1.4994e-06 - 4 0.94506 0 - 5 1.00006 5.68048e-06 - 6 109.47 0.000439695 ----------------- Step 1790000 ----- CPU = 5038.1217 (sec) ---------------- -TotEng = -3368.9502 KinEng = 658.4899 Temp = 304.0042 -PotEng = -4027.4401 E_bond = 0.0061 E_angle = 3.8251 -E_dihed = 0.2731 E_impro = 0.0000 E_vdwl = 760.2808 -E_coul = 14692.9300 E_long = -19484.7553 Press = -220.0670 -Volume = 10986.1499 -SHAKE stats (type/ave/delta) on step 1795000 - 2 1.0901 6.67999e-07 - 4 0.945085 0 - 5 1.00009 4.09607e-06 - 6 109.47 0.000380793 ----------------- Step 1795000 ----- CPU = 5052.7916 (sec) ---------------- -TotEng = -3361.4571 KinEng = 639.0722 Temp = 295.0397 -PotEng = -4000.5294 E_bond = 0.7486 E_angle = 2.9232 -E_dihed = 0.3991 E_impro = 0.0000 E_vdwl = 741.6103 -E_coul = 14738.6628 E_long = -19484.8733 Press = -216.2917 -Volume = 10875.8906 -SHAKE stats (type/ave/delta) on step 1800000 - 2 1.09004 6.78669e-07 - 4 0.945032 0 - 5 1.00003 5.05775e-06 - 6 109.47 0.000383948 ----------------- Step 1800000 ----- CPU = 5066.8075 (sec) ---------------- -TotEng = -3404.6618 KinEng = 634.7805 Temp = 293.0583 -PotEng = -4039.4423 E_bond = 0.0102 E_angle = 3.5365 -E_dihed = 0.5413 E_impro = 0.0000 E_vdwl = 803.1576 -E_coul = 14636.2304 E_long = -19482.9182 Press = 1048.6750 -Volume = 10709.6792 -SHAKE stats (type/ave/delta) on step 1805000 - 2 1.09003 1.02879e-07 - 4 0.945028 0 - 5 1.00003 3.64811e-06 - 6 109.47 0.000342222 ----------------- Step 1805000 ----- CPU = 5081.1461 (sec) ---------------- -TotEng = -3357.7123 KinEng = 644.4911 Temp = 297.5414 -PotEng = -4002.2033 E_bond = 0.3321 E_angle = 3.3939 -E_dihed = 0.5824 E_impro = 0.0000 E_vdwl = 694.5845 -E_coul = 14783.5211 E_long = -19484.6173 Press = -1306.5125 -Volume = 10995.8326 -SHAKE stats (type/ave/delta) on step 1810000 - 2 1.08997 4.57549e-06 - 4 0.944977 0 - 5 0.999977 6.69516e-06 - 6 109.47 0.000678394 ----------------- Step 1810000 ----- CPU = 5094.8790 (sec) ---------------- -TotEng = -3405.6841 KinEng = 655.7595 Temp = 302.7437 -PotEng = -4061.4436 E_bond = 0.4998 E_angle = 3.6473 -E_dihed = 0.3610 E_impro = 0.0000 E_vdwl = 816.6740 -E_coul = 14604.1034 E_long = -19486.7291 Press = 574.8257 -Volume = 11093.9283 -SHAKE stats (type/ave/delta) on step 1815000 - 2 1.09001 1.5272e-07 - 4 0.945006 0 - 5 1.00001 4.88381e-06 - 6 109.47 0.00036497 ----------------- Step 1815000 ----- CPU = 5108.7103 (sec) ---------------- -TotEng = -3346.5889 KinEng = 685.8368 Temp = 316.6294 -PotEng = -4032.4256 E_bond = 1.4113 E_angle = 5.5000 -E_dihed = 1.2669 E_impro = 0.0000 E_vdwl = 792.7335 -E_coul = 14650.5447 E_long = -19483.8819 Press = 612.0893 -Volume = 11079.0563 -SHAKE stats (type/ave/delta) on step 1820000 - 2 1.09011 2.28907e-06 - 4 0.945096 0 - 5 1.0001 1.11422e-05 - 6 109.47 0.000981155 ----------------- Step 1820000 ----- CPU = 5122.4749 (sec) ---------------- -TotEng = -3433.0537 KinEng = 624.8881 Temp = 288.4913 -PotEng = -4057.9417 E_bond = 0.4235 E_angle = 5.5723 -E_dihed = 0.4802 E_impro = 0.0000 E_vdwl = 753.7971 -E_coul = 14669.3827 E_long = -19487.5975 Press = -463.7163 -Volume = 10875.2026 -SHAKE stats (type/ave/delta) on step 1825000 - 2 1.08998 6.08376e-06 - 4 0.944982 0 - 5 0.999981 8.37986e-06 - 6 109.47 0.00112868 ----------------- Step 1825000 ----- CPU = 5136.6265 (sec) ---------------- -TotEng = -3301.3380 KinEng = 690.6842 Temp = 318.8673 -PotEng = -3992.0222 E_bond = 0.3562 E_angle = 6.4909 -E_dihed = 0.1945 E_impro = 0.0000 E_vdwl = 762.7149 -E_coul = 14724.2205 E_long = -19485.9992 Press = 363.1317 -Volume = 10874.5701 -SHAKE stats (type/ave/delta) on step 1830000 - 2 1.09004 5.79593e-07 + 5 0.99998 9.46182e-06 + 6 109.47 0.000826133 +---------------- Step 75000 ----- CPU = 247.6346 (sec) ---------------- +TotEng = -3383.0821 KinEng = 650.7624 Temp = 300.4366 +PotEng = -4033.8444 E_bond = 0.5684 E_angle = 5.6815 +E_dihed = 2.5420 E_impro = 0.0000 E_vdwl = 732.5030 +E_coul = 14746.6208 E_long = -19521.7603 Press = -613.4031 +Volume = 10789.3040 +SHAKE stats (type/ave/delta) on step 80000 + 2 1.08991 2.5109e-06 + 4 0.944925 0 + 5 0.999922 7.5069e-06 + 6 109.47 0.000859488 +---------------- Step 80000 ----- CPU = 264.7853 (sec) ---------------- +TotEng = -3406.1568 KinEng = 635.2830 Temp = 293.2903 +PotEng = -4041.4398 E_bond = 0.4707 E_angle = 1.8024 +E_dihed = 0.7949 E_impro = 0.0000 E_vdwl = 799.9021 +E_coul = 14677.9349 E_long = -19522.3447 Press = 405.8665 +Volume = 11017.2963 +SHAKE stats (type/ave/delta) on step 85000 + 2 1.08995 1.60489e-06 + 4 0.94496 0 + 5 0.999959 7.48783e-06 + 6 109.47 0.000608101 +---------------- Step 85000 ----- CPU = 282.0406 (sec) ---------------- +TotEng = -3332.8782 KinEng = 669.6985 Temp = 309.1788 +PotEng = -4002.5767 E_bond = 0.4274 E_angle = 3.9091 +E_dihed = 0.6557 E_impro = 0.0000 E_vdwl = 751.8721 +E_coul = 14766.1518 E_long = -19525.5927 Press = 163.6761 +Volume = 10940.2773 +SHAKE stats (type/ave/delta) on step 90000 + 2 1.09004 2.33178e-07 4 0.945037 0 - 5 1.00004 4.63178e-06 - 6 109.47 0.000440477 ----------------- Step 1830000 ----- CPU = 5151.3352 (sec) ---------------- -TotEng = -3318.6746 KinEng = 659.6606 Temp = 304.5447 -PotEng = -3978.3352 E_bond = 0.8336 E_angle = 5.5911 -E_dihed = 0.8267 E_impro = 0.0000 E_vdwl = 793.6874 -E_coul = 14703.3441 E_long = -19482.6180 Press = 645.4031 -Volume = 10995.3137 -SHAKE stats (type/ave/delta) on step 1835000 - 2 1.09014 5.02054e-06 - 4 0.945121 2.9976e-15 - 5 1.00013 1.08207e-05 - 6 109.47 0.00090647 ----------------- Step 1835000 ----- CPU = 5165.9182 (sec) ---------------- -TotEng = -3362.9353 KinEng = 638.0171 Temp = 294.5525 -PotEng = -4000.9524 E_bond = 0.0220 E_angle = 5.3871 -E_dihed = 0.6210 E_impro = 0.0000 E_vdwl = 763.0653 -E_coul = 14711.9482 E_long = -19481.9960 Press = 319.3203 -Volume = 10810.6150 -SHAKE stats (type/ave/delta) on step 1840000 - 2 1.08997 3.70942e-06 - 4 0.944975 0 - 5 0.999975 8.27734e-06 - 6 109.47 0.00104519 ----------------- Step 1840000 ----- CPU = 5180.2824 (sec) ---------------- -TotEng = -3411.6898 KinEng = 676.8836 Temp = 312.4960 -PotEng = -4088.5733 E_bond = 0.1392 E_angle = 3.0473 -E_dihed = 0.5849 E_impro = 0.0000 E_vdwl = 808.6720 -E_coul = 14581.8773 E_long = -19482.8940 Press = 333.7169 -Volume = 10913.9027 -SHAKE stats (type/ave/delta) on step 1845000 - 2 1.09005 4.29023e-07 - 4 0.945045 0 - 5 1.00005 7.29178e-06 - 6 109.47 0.000606024 ----------------- Step 1845000 ----- CPU = 5194.1264 (sec) ---------------- -TotEng = -3374.3324 KinEng = 629.1108 Temp = 290.4408 -PotEng = -4003.4431 E_bond = 0.1857 E_angle = 2.6770 -E_dihed = 0.8105 E_impro = 0.0000 E_vdwl = 757.9989 -E_coul = 14718.2109 E_long = -19483.3262 Press = -136.9271 -Volume = 11004.9976 -SHAKE stats (type/ave/delta) on step 1850000 - 2 1.09001 9.37994e-07 - 4 0.945008 0 - 5 1.00001 3.87548e-06 - 6 109.47 0.000395012 ----------------- Step 1850000 ----- CPU = 5208.7347 (sec) ---------------- -TotEng = -3435.0488 KinEng = 620.5380 Temp = 286.4830 -PotEng = -4055.5868 E_bond = 0.0141 E_angle = 3.5219 -E_dihed = 0.3479 E_impro = 0.0000 E_vdwl = 772.7475 -E_coul = 14652.0423 E_long = -19484.2605 Press = -289.7650 -Volume = 11169.7377 -SHAKE stats (type/ave/delta) on step 1855000 - 2 1.08994 8.77536e-07 - 4 0.944952 0 - 5 0.99995 6.05558e-06 - 6 109.47 0.000465822 ----------------- Step 1855000 ----- CPU = 5222.8732 (sec) ---------------- -TotEng = -3415.2948 KinEng = 685.0332 Temp = 316.2584 -PotEng = -4100.3280 E_bond = 0.1929 E_angle = 2.6917 -E_dihed = 1.1061 E_impro = 0.0000 E_vdwl = 849.2790 -E_coul = 14532.1187 E_long = -19485.7164 Press = 1023.3612 -Volume = 10931.9676 -SHAKE stats (type/ave/delta) on step 1860000 - 2 1.08996 5.89757e-07 - 4 0.944962 0 - 5 0.99996 6.07721e-06 - 6 109.47 0.000494298 ----------------- Step 1860000 ----- CPU = 5237.4481 (sec) ---------------- -TotEng = -3386.8331 KinEng = 630.4440 Temp = 291.0563 -PotEng = -4017.2772 E_bond = 0.4417 E_angle = 7.0185 -E_dihed = 0.5199 E_impro = 0.0000 E_vdwl = 737.0043 -E_coul = 14722.1444 E_long = -19484.4058 Press = -382.3846 -Volume = 10885.9385 -SHAKE stats (type/ave/delta) on step 1865000 - 2 1.09008 2.95317e-06 - 4 0.945066 0 - 5 1.00007 7.68607e-06 - 6 109.47 0.000558461 ----------------- Step 1865000 ----- CPU = 5251.3188 (sec) ---------------- -TotEng = -3407.9961 KinEng = 666.2506 Temp = 307.5871 -PotEng = -4074.2467 E_bond = 3.6779 E_angle = 4.2545 -E_dihed = 0.0441 E_impro = 0.0000 E_vdwl = 797.5560 -E_coul = 14602.8605 E_long = -19482.6396 Press = -35.9537 -Volume = 11076.6351 -SHAKE stats (type/ave/delta) on step 1870000 - 2 1.08996 4.18956e-06 - 4 0.944964 0 - 5 0.999961 1.04968e-05 - 6 109.47 0.00109302 ----------------- Step 1870000 ----- CPU = 5264.8793 (sec) ---------------- -TotEng = -3368.7115 KinEng = 637.9094 Temp = 294.5028 -PotEng = -4006.6209 E_bond = 3.4284 E_angle = 4.4089 -E_dihed = 0.8932 E_impro = 0.0000 E_vdwl = 785.9227 -E_coul = 14684.1941 E_long = -19485.4682 Press = 983.2359 -Volume = 10781.2601 -SHAKE stats (type/ave/delta) on step 1875000 - 2 1.09002 3.7979e-07 - 4 0.945014 0 - 5 1.00002 4.08479e-06 - 6 109.47 0.000407553 ----------------- Step 1875000 ----- CPU = 5278.7400 (sec) ---------------- -TotEng = -3330.3217 KinEng = 620.8641 Temp = 286.6335 -PotEng = -3951.1857 E_bond = 0.4709 E_angle = 7.8433 -E_dihed = 0.5759 E_impro = 0.0000 E_vdwl = 675.8961 -E_coul = 14849.0903 E_long = -19485.0622 Press = -1386.8659 -Volume = 11010.0297 -SHAKE stats (type/ave/delta) on step 1880000 - 2 1.09005 2.60431e-07 - 4 0.94504 0 - 5 1.00004 3.72418e-06 - 6 109.47 0.000366564 ----------------- Step 1880000 ----- CPU = 5291.8822 (sec) ---------------- -TotEng = -3349.6867 KinEng = 668.7660 Temp = 308.7484 -PotEng = -4018.4527 E_bond = 2.1294 E_angle = 2.7268 -E_dihed = 0.2520 E_impro = 0.0000 E_vdwl = 721.5723 -E_coul = 14740.1434 E_long = -19485.2766 Press = -952.0941 -Volume = 11253.9077 -SHAKE stats (type/ave/delta) on step 1885000 - 2 1.09008 4.58529e-07 - 4 0.945068 0 - 5 1.00007 4.95774e-06 - 6 109.47 0.000382267 ----------------- Step 1885000 ----- CPU = 5304.6540 (sec) ---------------- -TotEng = -3350.8942 KinEng = 638.7807 Temp = 294.9051 -PotEng = -3989.6749 E_bond = 1.5071 E_angle = 3.7767 -E_dihed = 0.4513 E_impro = 0.0000 E_vdwl = 686.0200 -E_coul = 14802.4215 E_long = -19483.8515 Press = -1311.0412 -Volume = 11027.5687 -SHAKE stats (type/ave/delta) on step 1890000 - 2 1.09 6.09717e-07 - 4 0.944998 0 - 5 1 5.58205e-06 - 6 109.47 0.00049674 ----------------- Step 1890000 ----- CPU = 5317.5381 (sec) ---------------- -TotEng = -3373.1680 KinEng = 641.8217 Temp = 296.3090 -PotEng = -4014.9897 E_bond = 2.6632 E_angle = 4.9143 -E_dihed = 0.5151 E_impro = 0.0000 E_vdwl = 728.0564 -E_coul = 14735.1547 E_long = -19486.2933 Press = -1102.3883 -Volume = 11149.8169 -SHAKE stats (type/ave/delta) on step 1895000 - 2 1.08996 1.04012e-06 - 4 0.944965 0 - 5 0.999964 3.94789e-06 - 6 109.47 0.000421782 ----------------- Step 1895000 ----- CPU = 5330.4704 (sec) ---------------- -TotEng = -3411.7689 KinEng = 621.5865 Temp = 286.9670 -PotEng = -4033.3554 E_bond = 1.7839 E_angle = 3.2601 -E_dihed = 2.8985 E_impro = 0.0000 E_vdwl = 803.0763 -E_coul = 14641.3542 E_long = -19485.7284 Press = 496.7113 -Volume = 10941.8549 -SHAKE stats (type/ave/delta) on step 1900000 - 2 1.09016 7.21442e-07 - 4 0.94514 0 - 5 1.00015 5.85659e-06 - 6 109.47 0.000483349 ----------------- Step 1900000 ----- CPU = 5343.2444 (sec) ---------------- -TotEng = -3375.0505 KinEng = 634.3721 Temp = 292.8698 -PotEng = -4009.4226 E_bond = 2.0685 E_angle = 4.9688 -E_dihed = 0.2242 E_impro = 0.0000 E_vdwl = 677.3449 -E_coul = 14788.8287 E_long = -19482.8577 Press = -1678.0357 -Volume = 10815.3127 -SHAKE stats (type/ave/delta) on step 1905000 - 2 1.08991 1.07373e-05 + 5 1.00004 3.93198e-06 + 6 109.47 0.000395059 +---------------- Step 90000 ----- CPU = 299.3302 (sec) ---------------- +TotEng = -3399.2597 KinEng = 650.3919 Temp = 300.2656 +PotEng = -4049.6516 E_bond = 0.5417 E_angle = 3.1910 +E_dihed = 1.7334 E_impro = 0.0000 E_vdwl = 782.1507 +E_coul = 14688.3647 E_long = -19525.6330 Press = 193.4538 +Volume = 10953.0579 +SHAKE stats (type/ave/delta) on step 95000 + 2 1.09014 5.00342e-06 + 4 0.945116 0 + 5 1.00013 1.62943e-05 + 6 109.47 0.00125744 +---------------- Step 95000 ----- CPU = 316.3243 (sec) ---------------- +TotEng = -3355.5395 KinEng = 645.8284 Temp = 298.1588 +PotEng = -4001.3678 E_bond = 0.8349 E_angle = 2.9643 +E_dihed = 0.2277 E_impro = 0.0000 E_vdwl = 798.6692 +E_coul = 14719.5852 E_long = -19523.6491 Press = 455.0291 +Volume = 11194.0226 +SHAKE stats (type/ave/delta) on step 100000 + 2 1.08991 2.02991e-06 4 0.944921 0 - 5 0.999917 1.24659e-05 - 6 109.47 0.00119173 ----------------- Step 1905000 ----- CPU = 5357.0981 (sec) ---------------- -TotEng = -3368.7289 KinEng = 675.2191 Temp = 311.7276 -PotEng = -4043.9480 E_bond = 0.4206 E_angle = 4.9650 -E_dihed = 0.2821 E_impro = 0.0000 E_vdwl = 839.1296 -E_coul = 14593.9307 E_long = -19482.6761 Press = 1486.1303 -Volume = 10810.4042 -SHAKE stats (type/ave/delta) on step 1910000 - 2 1.08994 3.3762e-07 - 4 0.944948 0 - 5 0.999946 4.14421e-06 - 6 109.47 0.000369414 ----------------- Step 1910000 ----- CPU = 5370.8924 (sec) ---------------- -TotEng = -3409.0695 KinEng = 632.1848 Temp = 291.8600 -PotEng = -4041.2544 E_bond = 0.0932 E_angle = 5.0722 -E_dihed = 0.5746 E_impro = 0.0000 E_vdwl = 751.8222 -E_coul = 14687.9890 E_long = -19486.8055 Press = -632.2594 -Volume = 10940.2133 -SHAKE stats (type/ave/delta) on step 1915000 - 2 1.09014 2.51477e-06 - 4 0.945121 1.55431e-15 - 5 1.00013 7.02829e-06 - 6 109.47 0.000593885 ----------------- Step 1915000 ----- CPU = 5384.9132 (sec) ---------------- -TotEng = -3355.3988 KinEng = 660.7472 Temp = 305.0463 -PotEng = -4016.1460 E_bond = 0.2133 E_angle = 3.7848 -E_dihed = 0.0967 E_impro = 0.0000 E_vdwl = 767.2311 -E_coul = 14697.7438 E_long = -19485.2157 Press = 133.0769 -Volume = 11059.1272 -SHAKE stats (type/ave/delta) on step 1920000 - 2 1.08993 3.25456e-07 - 4 0.944942 0 - 5 0.999939 4.396e-06 - 6 109.47 0.000400003 ----------------- Step 1920000 ----- CPU = 5398.8787 (sec) ---------------- -TotEng = -3377.0270 KinEng = 651.7306 Temp = 300.8836 -PotEng = -4028.7576 E_bond = 0.1692 E_angle = 3.6862 -E_dihed = 0.9777 E_impro = 0.0000 E_vdwl = 787.0803 -E_coul = 14663.9307 E_long = -19484.6018 Press = -48.7692 -Volume = 11195.9578 -SHAKE stats (type/ave/delta) on step 1925000 - 2 1.08994 1.58206e-06 - 4 0.94495 0 - 5 0.999947 6.82638e-06 - 6 109.47 0.000567571 ----------------- Step 1925000 ----- CPU = 5412.7255 (sec) ---------------- -TotEng = -3330.5806 KinEng = 676.6237 Temp = 312.3760 -PotEng = -4007.2043 E_bond = 0.7316 E_angle = 5.7090 -E_dihed = 0.6881 E_impro = 0.0000 E_vdwl = 711.6851 -E_coul = 14758.7934 E_long = -19484.8114 Press = -908.8182 -Volume = 10974.7110 -SHAKE stats (type/ave/delta) on step 1930000 - 2 1.08998 1.68208e-06 - 4 0.944978 0 - 5 0.99998 8.93072e-06 - 6 109.47 0.000732236 ----------------- Step 1930000 ----- CPU = 5426.9087 (sec) ---------------- -TotEng = -3309.7585 KinEng = 659.2400 Temp = 304.3505 -PotEng = -3968.9985 E_bond = 1.3587 E_angle = 5.0455 -E_dihed = 0.8716 E_impro = 0.0000 E_vdwl = 791.0506 -E_coul = 14717.4450 E_long = -19484.7699 Press = 722.4757 -Volume = 11020.5224 -SHAKE stats (type/ave/delta) on step 1935000 - 2 1.09011 1.39709e-06 - 4 0.945093 0 - 5 1.0001 6.12992e-06 - 6 109.47 0.000469522 ----------------- Step 1935000 ----- CPU = 5440.8949 (sec) ---------------- -TotEng = -3402.9929 KinEng = 663.8261 Temp = 306.4678 -PotEng = -4066.8191 E_bond = 1.3106 E_angle = 3.7576 -E_dihed = 0.9044 E_impro = 0.0000 E_vdwl = 768.2303 -E_coul = 14644.7024 E_long = -19485.7244 Press = 331.9213 -Volume = 10755.4356 -SHAKE stats (type/ave/delta) on step 1940000 - 2 1.08996 1.06102e-06 - 4 0.944966 0 - 5 0.999965 7.19005e-06 - 6 109.47 0.000809974 ----------------- Step 1940000 ----- CPU = 5454.9401 (sec) ---------------- -TotEng = -3427.4639 KinEng = 622.9298 Temp = 287.5872 -PotEng = -4050.3936 E_bond = 0.4502 E_angle = 4.6098 -E_dihed = 0.5629 E_impro = 0.0000 E_vdwl = 803.8313 -E_coul = 14626.1393 E_long = -19485.9870 Press = 661.5645 -Volume = 10831.2815 -SHAKE stats (type/ave/delta) on step 1945000 - 2 1.09006 3.6659e-07 - 4 0.945053 0 - 5 1.00006 4.54632e-06 - 6 109.47 0.000363189 ----------------- Step 1945000 ----- CPU = 5468.9561 (sec) ---------------- -TotEng = -3366.7597 KinEng = 656.5003 Temp = 303.0856 -PotEng = -4023.2600 E_bond = 0.9070 E_angle = 2.9089 -E_dihed = 0.1997 E_impro = 0.0000 E_vdwl = 779.1756 -E_coul = 14677.3941 E_long = -19483.8452 Press = -12.0050 -Volume = 11053.0776 -SHAKE stats (type/ave/delta) on step 1950000 - 2 1.08998 9.38815e-07 - 4 0.944985 9.99201e-16 - 5 0.999985 6.45664e-06 - 6 109.47 0.00061544 ----------------- Step 1950000 ----- CPU = 5483.3166 (sec) ---------------- -TotEng = -3415.2785 KinEng = 640.0082 Temp = 295.4718 -PotEng = -4055.2867 E_bond = 0.0429 E_angle = 4.0148 -E_dihed = 0.4194 E_impro = 0.0000 E_vdwl = 784.2248 -E_coul = 14641.1768 E_long = -19485.1655 Press = 121.6114 -Volume = 10964.5464 -SHAKE stats (type/ave/delta) on step 1955000 - 2 1.08994 7.1528e-07 - 4 0.944951 0 - 5 0.999948 5.12707e-06 - 6 109.47 0.000508803 ----------------- Step 1955000 ----- CPU = 5497.5772 (sec) ---------------- -TotEng = -3346.5461 KinEng = 655.0145 Temp = 302.3997 -PotEng = -4001.5606 E_bond = 0.8464 E_angle = 3.3470 -E_dihed = 1.2948 E_impro = 0.0000 E_vdwl = 715.5375 -E_coul = 14762.2185 E_long = -19484.8049 Press = -555.7606 -Volume = 11005.8621 -SHAKE stats (type/ave/delta) on step 1960000 - 2 1.08994 1.83799e-06 - 4 0.944947 0 - 5 0.999945 9.77087e-06 - 6 109.47 0.000948627 ----------------- Step 1960000 ----- CPU = 5512.7479 (sec) ---------------- -TotEng = -3413.5424 KinEng = 647.1064 Temp = 298.7488 -PotEng = -4060.6488 E_bond = 0.2140 E_angle = 3.2242 -E_dihed = 0.3145 E_impro = 0.0000 E_vdwl = 825.2697 -E_coul = 14596.8908 E_long = -19486.5621 Press = 1017.5755 -Volume = 10883.2568 -SHAKE stats (type/ave/delta) on step 1965000 - 2 1.09004 1.63416e-07 - 4 0.94503 0 - 5 1.00003 4.57067e-06 - 6 109.47 0.000384546 ----------------- Step 1965000 ----- CPU = 5527.4679 (sec) ---------------- -TotEng = -3388.5808 KinEng = 650.6327 Temp = 300.3768 -PotEng = -4039.2134 E_bond = 0.6203 E_angle = 3.5845 -E_dihed = 0.8715 E_impro = 0.0000 E_vdwl = 774.8874 -E_coul = 14666.8412 E_long = -19486.0184 Press = -238.9952 -Volume = 11163.0400 -SHAKE stats (type/ave/delta) on step 1970000 - 2 1.08999 2.32354e-06 - 4 0.944987 0 - 5 0.999987 1.66826e-05 - 6 109.47 0.000964152 ----------------- Step 1970000 ----- CPU = 5541.4492 (sec) ---------------- -TotEng = -3356.3647 KinEng = 661.1410 Temp = 305.2281 -PotEng = -4017.5057 E_bond = 0.3332 E_angle = 3.3682 -E_dihed = 0.4678 E_impro = 0.0000 E_vdwl = 760.5876 -E_coul = 14701.8036 E_long = -19484.0660 Press = -260.3738 -Volume = 11193.1409 -SHAKE stats (type/ave/delta) on step 1975000 - 2 1.09015 9.53754e-07 - 4 0.945131 0 - 5 1.00014 6.06986e-06 - 6 109.47 0.000511243 ----------------- Step 1975000 ----- CPU = 5555.4410 (sec) ---------------- -TotEng = -3381.9575 KinEng = 662.8758 Temp = 306.0290 -PotEng = -4044.8334 E_bond = 1.1898 E_angle = 1.5821 -E_dihed = 0.2171 E_impro = 0.0000 E_vdwl = 815.4208 -E_coul = 14622.6505 E_long = -19485.8937 Press = 791.1722 -Volume = 11137.4353 -SHAKE stats (type/ave/delta) on step 1980000 - 2 1.09005 1.0338e-06 - 4 0.945048 0 - 5 1.00005 5.71521e-06 - 6 109.47 0.000517896 ----------------- Step 1980000 ----- CPU = 5569.1662 (sec) ---------------- -TotEng = -3350.7071 KinEng = 681.1356 Temp = 314.4590 -PotEng = -4031.8427 E_bond = 0.1445 E_angle = 5.3164 -E_dihed = 0.3113 E_impro = 0.0000 E_vdwl = 746.1572 -E_coul = 14700.2150 E_long = -19483.9871 Press = -624.8758 -Volume = 11111.8406 -SHAKE stats (type/ave/delta) on step 1985000 - 2 1.09009 2.51555e-06 - 4 0.945081 0 - 5 1.00009 6.2927e-06 - 6 109.47 0.000662704 ----------------- Step 1985000 ----- CPU = 5583.1800 (sec) ---------------- -TotEng = -3391.1110 KinEng = 655.0320 Temp = 302.4078 -PotEng = -4046.1430 E_bond = 0.9945 E_angle = 1.5440 -E_dihed = 1.2313 E_impro = 0.0000 E_vdwl = 755.9494 -E_coul = 14678.9660 E_long = -19484.8283 Press = -84.2388 -Volume = 10789.8918 -SHAKE stats (type/ave/delta) on step 1990000 - 2 1.0899 4.52208e-06 - 4 0.944913 0 - 5 0.999908 6.70423e-06 - 6 109.47 0.000662564 ----------------- Step 1990000 ----- CPU = 5597.5185 (sec) ---------------- -TotEng = -3350.6083 KinEng = 653.5389 Temp = 301.7185 -PotEng = -4004.1472 E_bond = 0.7842 E_angle = 4.6945 -E_dihed = 0.7600 E_impro = 0.0000 E_vdwl = 711.8769 -E_coul = 14760.4022 E_long = -19482.6650 Press = -719.8554 -Volume = 11037.1337 -SHAKE stats (type/ave/delta) on step 1995000 - 2 1.09009 6.83044e-07 - 4 0.945082 0 - 5 1.00009 4.91602e-06 - 6 109.47 0.000362126 ----------------- Step 1995000 ----- CPU = 5612.4432 (sec) ---------------- -TotEng = -3410.0345 KinEng = 691.8617 Temp = 319.4109 -PotEng = -4101.8962 E_bond = 0.1371 E_angle = 3.7245 -E_dihed = 0.4268 E_impro = 0.0000 E_vdwl = 842.2179 -E_coul = 14537.4714 E_long = -19485.8739 Press = 910.5499 -Volume = 10987.3729 -SHAKE stats (type/ave/delta) on step 2000000 - 2 1.09015 3.66332e-06 - 4 0.945129 0 - 5 1.00014 9.39747e-06 - 6 109.47 0.000670722 ----------------- Step 2000000 ----- CPU = 5626.7577 (sec) ---------------- -TotEng = -3445.0210 KinEng = 614.5906 Temp = 283.7372 -PotEng = -4059.6115 E_bond = 0.1143 E_angle = 4.3580 -E_dihed = 1.3609 E_impro = 0.0000 E_vdwl = 801.2169 -E_coul = 14614.5329 E_long = -19481.1944 Press = 383.5361 -Volume = 10924.2864 -SHAKE stats (type/ave/delta) on step 2005000 - 2 1.09 4.91473e-06 - 4 0.945002 0 - 5 1 1.59489e-05 - 6 109.47 0.00135601 ----------------- Step 2005000 ----- CPU = 5639.6304 (sec) ---------------- -TotEng = -3365.7691 KinEng = 605.1071 Temp = 279.3590 -PotEng = -3970.8762 E_bond = 1.9599 E_angle = 2.1454 -E_dihed = 1.3848 E_impro = 0.0000 E_vdwl = 757.9689 -E_coul = 14751.1814 E_long = -19485.5165 Press = -197.6785 -Volume = 11107.0491 -SHAKE stats (type/ave/delta) on step 2010000 - 2 1.08995 2.54219e-06 - 4 0.944952 0 - 5 0.999951 1.00348e-05 - 6 109.47 0.000848704 ----------------- Step 2010000 ----- CPU = 5652.6219 (sec) ---------------- -TotEng = -3402.8016 KinEng = 642.0610 Temp = 296.4195 -PotEng = -4044.8626 E_bond = 0.0067 E_angle = 3.7711 -E_dihed = 0.1901 E_impro = 0.0000 E_vdwl = 725.9190 -E_coul = 14709.4170 E_long = -19484.1665 Press = -996.3816 -Volume = 10938.0678 -SHAKE stats (type/ave/delta) on step 2015000 - 2 1.08987 1.16867e-07 - 4 0.94489 0 - 5 0.999885 4.53535e-06 - 6 109.47 0.000364896 ----------------- Step 2015000 ----- CPU = 5665.7462 (sec) ---------------- -TotEng = -3413.5226 KinEng = 655.3215 Temp = 302.5414 -PotEng = -4068.8441 E_bond = 0.1606 E_angle = 3.4995 -E_dihed = 0.6432 E_impro = 0.0000 E_vdwl = 767.1252 -E_coul = 14645.0482 E_long = -19485.3208 Press = -375.9086 -Volume = 11006.4437 -SHAKE stats (type/ave/delta) on step 2020000 - 2 1.09002 5.52139e-06 - 4 0.945023 0 - 5 1.00002 1.30781e-05 - 6 109.47 0.000962074 ----------------- Step 2020000 ----- CPU = 5678.6791 (sec) ---------------- -TotEng = -3382.8087 KinEng = 670.8079 Temp = 309.6910 -PotEng = -4053.6166 E_bond = 1.1788 E_angle = 4.1838 -E_dihed = 0.1420 E_impro = 0.0000 E_vdwl = 726.2627 -E_coul = 14699.5503 E_long = -19484.9341 Press = -1052.1498 -Volume = 10904.8859 -SHAKE stats (type/ave/delta) on step 2025000 - 2 1.09007 1.06709e-06 - 4 0.94506 0 - 5 1.00006 4.404e-06 - 6 109.47 0.000500428 ----------------- Step 2025000 ----- CPU = 5691.7001 (sec) ---------------- -TotEng = -3413.6787 KinEng = 647.5431 Temp = 298.9504 -PotEng = -4061.2219 E_bond = 1.5775 E_angle = 2.5765 -E_dihed = 1.3543 E_impro = 0.0000 E_vdwl = 775.1997 -E_coul = 14642.6148 E_long = -19484.5446 Press = -213.3158 -Volume = 10969.7733 -SHAKE stats (type/ave/delta) on step 2030000 - 2 1.09 5.86304e-07 - 4 0.945004 0 - 5 1.00001 4.89965e-06 - 6 109.47 0.000451531 ----------------- Step 2030000 ----- CPU = 5705.6219 (sec) ---------------- -TotEng = -3404.0091 KinEng = 644.3344 Temp = 297.4690 -PotEng = -4048.3434 E_bond = 1.4442 E_angle = 2.8279 -E_dihed = 0.6052 E_impro = 0.0000 E_vdwl = 792.6956 -E_coul = 14638.9526 E_long = -19484.8689 Press = 577.9591 -Volume = 10803.6475 -SHAKE stats (type/ave/delta) on step 2035000 - 2 1.09 2.7587e-06 - 4 0.945003 0 - 5 1 1.59522e-05 - 6 109.47 0.00157148 ----------------- Step 2035000 ----- CPU = 5719.3410 (sec) ---------------- -TotEng = -3329.7400 KinEng = 676.7225 Temp = 312.4216 -PotEng = -4006.4625 E_bond = 0.0492 E_angle = 5.9221 -E_dihed = 0.3345 E_impro = 0.0000 E_vdwl = 730.0517 -E_coul = 14742.6009 E_long = -19485.4208 Press = -341.1974 -Volume = 10777.2673 -SHAKE stats (type/ave/delta) on step 2040000 - 2 1.08987 2.09506e-06 - 4 0.944891 0 - 5 0.999882 9.23278e-06 - 6 109.47 0.000799716 ----------------- Step 2040000 ----- CPU = 5733.6792 (sec) ---------------- -TotEng = -3378.0055 KinEng = 621.3966 Temp = 286.8794 -PotEng = -3999.4021 E_bond = 0.0743 E_angle = 5.5143 -E_dihed = 1.4345 E_impro = 0.0000 E_vdwl = 790.7247 -E_coul = 14685.3561 E_long = -19482.5060 Press = 657.9788 -Volume = 10928.7437 -SHAKE stats (type/ave/delta) on step 2045000 - 2 1.09009 2.30388e-07 - 4 0.945082 1.11022e-15 - 5 1.00009 4.4769e-06 - 6 109.47 0.000378893 ----------------- Step 2045000 ----- CPU = 5747.7879 (sec) ---------------- -TotEng = -3435.1721 KinEng = 621.8050 Temp = 287.0679 -PotEng = -4056.9771 E_bond = 0.2783 E_angle = 5.3775 -E_dihed = 1.3354 E_impro = 0.0000 E_vdwl = 829.4743 -E_coul = 14591.6430 E_long = -19485.0856 Press = 1253.0866 -Volume = 10797.3999 -SHAKE stats (type/ave/delta) on step 2050000 - 2 1.09001 2.40454e-07 - 4 0.945011 0 - 5 1.00001 4.55776e-06 - 6 109.47 0.000363082 ----------------- Step 2050000 ----- CPU = 5761.6674 (sec) ---------------- -TotEng = -3410.1312 KinEng = 624.3669 Temp = 288.2507 -PotEng = -4034.4981 E_bond = 0.1419 E_angle = 2.8457 -E_dihed = 0.1085 E_impro = 0.0000 E_vdwl = 766.0217 -E_coul = 14680.2628 E_long = -19483.8788 Press = -84.0365 -Volume = 10899.1677 -SHAKE stats (type/ave/delta) on step 2055000 - 2 1.08994 3.40066e-07 - 4 0.944946 0 - 5 0.999943 3.75819e-06 - 6 109.47 0.000367078 ----------------- Step 2055000 ----- CPU = 5775.5251 (sec) ---------------- -TotEng = -3345.2916 KinEng = 672.8242 Temp = 310.6219 -PotEng = -4018.1158 E_bond = 0.2826 E_angle = 3.6322 -E_dihed = 0.1375 E_impro = 0.0000 E_vdwl = 713.2918 -E_coul = 14749.2546 E_long = -19484.7145 Press = -1269.6478 -Volume = 11080.8452 -SHAKE stats (type/ave/delta) on step 2060000 - 2 1.09007 4.562e-06 - 4 0.945061 0 - 5 1.00006 6.83556e-06 - 6 109.47 0.000643643 ----------------- Step 2060000 ----- CPU = 5789.3756 (sec) ---------------- -TotEng = -3352.6205 KinEng = 617.6865 Temp = 285.1665 -PotEng = -3970.3070 E_bond = 1.8548 E_angle = 6.9333 -E_dihed = 0.2098 E_impro = 0.0000 E_vdwl = 766.8591 -E_coul = 14734.4248 E_long = -19480.5887 Press = -125.0267 -Volume = 11174.4476 -SHAKE stats (type/ave/delta) on step 2065000 - 2 1.09006 5.69568e-06 - 4 0.945053 0 - 5 1.00006 1.3493e-05 - 6 109.47 0.000959148 ----------------- Step 2065000 ----- CPU = 5803.5653 (sec) ---------------- -TotEng = -3359.2413 KinEng = 658.7921 Temp = 304.1437 -PotEng = -4018.0334 E_bond = 0.2409 E_angle = 7.2513 -E_dihed = 0.0546 E_impro = 0.0000 E_vdwl = 770.5901 -E_coul = 14687.4907 E_long = -19483.6610 Press = 71.0892 -Volume = 10995.1456 -SHAKE stats (type/ave/delta) on step 2070000 - 2 1.09003 2.95368e-07 - 4 0.945026 0 - 5 1.00003 3.94965e-06 - 6 109.47 0.000406337 ----------------- Step 2070000 ----- CPU = 5817.7826 (sec) ---------------- -TotEng = -3407.3468 KinEng = 634.4584 Temp = 292.9096 -PotEng = -4041.8052 E_bond = 0.4674 E_angle = 3.2469 -E_dihed = 0.6437 E_impro = 0.0000 E_vdwl = 775.8885 -E_coul = 14663.0508 E_long = -19485.1025 Press = 385.0115 -Volume = 10769.2617 -SHAKE stats (type/ave/delta) on step 2075000 - 2 1.09003 7.22792e-07 - 4 0.945022 0 - 5 1.00002 7.24076e-06 - 6 109.47 0.000886675 ----------------- Step 2075000 ----- CPU = 5831.9405 (sec) ---------------- -TotEng = -3423.7603 KinEng = 658.6754 Temp = 304.0899 -PotEng = -4082.4357 E_bond = 0.3156 E_angle = 3.5300 -E_dihed = 0.1840 E_impro = 0.0000 E_vdwl = 781.7573 -E_coul = 14618.1375 E_long = -19486.3600 Press = 153.7153 -Volume = 10886.4980 -SHAKE stats (type/ave/delta) on step 2080000 - 2 1.08993 6.81492e-07 - 4 0.944936 0 - 5 0.999932 6.01023e-06 - 6 109.47 0.000446407 ----------------- Step 2080000 ----- CPU = 5846.0979 (sec) ---------------- -TotEng = -3390.8646 KinEng = 658.3053 Temp = 303.9190 -PotEng = -4049.1699 E_bond = 0.5558 E_angle = 4.5481 -E_dihed = 0.9640 E_impro = 0.0000 E_vdwl = 811.4417 -E_coul = 14619.1556 E_long = -19485.8351 Press = 498.6750 -Volume = 11045.9783 -SHAKE stats (type/ave/delta) on step 2085000 - 2 1.09005 1.47258e-07 - 4 0.945044 0 - 5 1.00005 3.36143e-06 - 6 109.47 0.000363142 ----------------- Step 2085000 ----- CPU = 5859.9387 (sec) ---------------- -TotEng = -3431.2305 KinEng = 660.8914 Temp = 305.1129 -PotEng = -4092.1218 E_bond = 0.7273 E_angle = 4.5800 -E_dihed = 0.6214 E_impro = 0.0000 E_vdwl = 764.6399 -E_coul = 14622.4599 E_long = -19485.1504 Press = -803.2488 -Volume = 11036.1136 -SHAKE stats (type/ave/delta) on step 2090000 - 2 1.09004 1.60296e-06 - 4 0.945032 0 - 5 1.00003 5.37861e-06 - 6 109.47 0.000494543 ----------------- Step 2090000 ----- CPU = 5873.6285 (sec) ---------------- -TotEng = -3382.1557 KinEng = 654.3089 Temp = 302.0740 -PotEng = -4036.4647 E_bond = 0.0960 E_angle = 3.5945 -E_dihed = 1.3442 E_impro = 0.0000 E_vdwl = 767.0488 -E_coul = 14677.6902 E_long = -19486.2384 Press = 138.4038 -Volume = 10851.0905 -SHAKE stats (type/ave/delta) on step 2095000 - 2 1.08998 9.12379e-07 - 4 0.944979 0 - 5 0.999978 7.69327e-06 - 6 109.47 0.000817486 ----------------- Step 2095000 ----- CPU = 5887.7071 (sec) ---------------- -TotEng = -3345.9378 KinEng = 650.5052 Temp = 300.3179 -PotEng = -3996.4430 E_bond = 0.7188 E_angle = 6.9376 -E_dihed = 0.3744 E_impro = 0.0000 E_vdwl = 738.6731 -E_coul = 14739.8989 E_long = -19483.0458 Press = 159.8388 -Volume = 10677.3748 -SHAKE stats (type/ave/delta) on step 2100000 - 2 1.09004 3.85184e-06 - 4 0.945034 0 - 5 1.00004 9.55403e-06 - 6 109.47 0.000830107 ----------------- Step 2100000 ----- CPU = 5901.9700 (sec) ---------------- -TotEng = -3389.9846 KinEng = 634.3386 Temp = 292.8543 -PotEng = -4024.3232 E_bond = 0.5004 E_angle = 6.2584 -E_dihed = 1.9428 E_impro = 0.0000 E_vdwl = 791.1213 -E_coul = 14661.3254 E_long = -19485.4714 Press = 620.7996 -Volume = 10969.1437 -SHAKE stats (type/ave/delta) on step 2105000 - 2 1.09 1.51911e-06 - 4 0.945 1.33227e-15 - 5 1 9.27501e-06 - 6 109.47 0.000839391 ----------------- Step 2105000 ----- CPU = 5916.1967 (sec) ---------------- -TotEng = -3349.9647 KinEng = 650.0319 Temp = 300.0994 -PotEng = -3999.9966 E_bond = 0.2482 E_angle = 4.9052 -E_dihed = 1.1893 E_impro = 0.0000 E_vdwl = 761.7744 -E_coul = 14713.4073 E_long = -19481.5210 Press = -56.5795 -Volume = 11085.3990 -SHAKE stats (type/ave/delta) on step 2110000 - 2 1.09004 1.39624e-06 - 4 0.945036 0 - 5 1.00004 8.2564e-06 - 6 109.47 0.000549621 ----------------- Step 2110000 ----- CPU = 5930.3802 (sec) ---------------- -TotEng = -3329.2613 KinEng = 682.7367 Temp = 315.1982 -PotEng = -4011.9981 E_bond = 0.1632 E_angle = 4.2138 -E_dihed = 0.3358 E_impro = 0.0000 E_vdwl = 764.9461 -E_coul = 14703.5943 E_long = -19485.2513 Press = 141.5227 -Volume = 11015.8550 -SHAKE stats (type/ave/delta) on step 2115000 - 2 1.09003 1.69596e-06 - 4 0.945026 0 - 5 1.00003 4.38933e-06 - 6 109.47 0.000400257 ----------------- Step 2115000 ----- CPU = 5944.9478 (sec) ---------------- -TotEng = -3325.9902 KinEng = 690.7317 Temp = 318.8892 -PotEng = -4016.7220 E_bond = 1.4146 E_angle = 4.8272 -E_dihed = 0.8694 E_impro = 0.0000 E_vdwl = 702.8615 -E_coul = 14757.4797 E_long = -19484.1744 Press = -1411.4172 -Volume = 11055.9477 -SHAKE stats (type/ave/delta) on step 2120000 - 2 1.09 5.24003e-06 - 4 0.945001 0 - 5 1 8.62648e-06 - 6 109.47 0.000925297 ----------------- Step 2120000 ----- CPU = 5959.3721 (sec) ---------------- -TotEng = -3411.5756 KinEng = 621.5417 Temp = 286.9464 -PotEng = -4033.1173 E_bond = 0.1570 E_angle = 8.1526 -E_dihed = 0.3563 E_impro = 0.0000 E_vdwl = 749.8740 -E_coul = 14692.2784 E_long = -19483.9357 Press = -572.1156 -Volume = 10983.6511 -SHAKE stats (type/ave/delta) on step 2125000 - 2 1.08994 2.09103e-06 - 4 0.944947 0 - 5 0.999945 6.38568e-06 - 6 109.47 0.000637528 ----------------- Step 2125000 ----- CPU = 5973.9874 (sec) ---------------- -TotEng = -3350.5581 KinEng = 657.9291 Temp = 303.7453 -PotEng = -4008.4872 E_bond = 0.2307 E_angle = 5.6961 -E_dihed = 1.1603 E_impro = 0.0000 E_vdwl = 761.9026 -E_coul = 14705.6430 E_long = -19483.1199 Press = 445.9617 -Volume = 10657.0542 -SHAKE stats (type/ave/delta) on step 2130000 - 2 1.09007 6.91608e-07 - 4 0.945063 0 - 5 1.00007 3.73204e-06 - 6 109.47 0.000363379 ----------------- Step 2130000 ----- CPU = 5987.8315 (sec) ---------------- -TotEng = -3344.8537 KinEng = 692.8745 Temp = 319.8785 -PotEng = -4037.7282 E_bond = 0.0326 E_angle = 3.9897 -E_dihed = 0.6755 E_impro = 0.0000 E_vdwl = 797.8672 -E_coul = 14641.9470 E_long = -19482.2402 Press = 282.0525 -Volume = 11213.9828 -SHAKE stats (type/ave/delta) on step 2135000 - 2 1.08999 1.63695e-06 - 4 0.944997 0 - 5 0.999996 5.53383e-06 - 6 109.47 0.000496273 ----------------- Step 2135000 ----- CPU = 6001.0317 (sec) ---------------- -TotEng = -3350.5797 KinEng = 664.4197 Temp = 306.7418 -PotEng = -4014.9994 E_bond = 0.8452 E_angle = 5.2359 -E_dihed = 1.3578 E_impro = 0.0000 E_vdwl = 797.7206 -E_coul = 14662.1307 E_long = -19482.2897 Press = 981.5440 -Volume = 10710.1304 -SHAKE stats (type/ave/delta) on step 2140000 - 2 1.08995 4.14289e-07 - 4 0.944958 0 - 5 0.999957 4.51258e-06 - 6 109.47 0.000419429 ----------------- Step 2140000 ----- CPU = 6014.3756 (sec) ---------------- -TotEng = -3399.8262 KinEng = 666.2470 Temp = 307.5854 -PotEng = -4066.0733 E_bond = 2.3587 E_angle = 5.8731 -E_dihed = 1.0367 E_impro = 0.0000 E_vdwl = 839.6869 -E_coul = 14569.7919 E_long = -19484.8206 Press = 915.1610 -Volume = 10880.5840 -SHAKE stats (type/ave/delta) on step 2145000 - 2 1.0901 8.34291e-07 - 4 0.945087 0 - 5 1.00009 5.16932e-06 - 6 109.47 0.000483871 ----------------- Step 2145000 ----- CPU = 6027.5071 (sec) ---------------- -TotEng = -3375.2030 KinEng = 659.1449 Temp = 304.3066 -PotEng = -4034.3479 E_bond = 1.6576 E_angle = 1.4156 -E_dihed = 0.3804 E_impro = 0.0000 E_vdwl = 765.9860 -E_coul = 14684.2329 E_long = -19488.0205 Press = 340.2182 -Volume = 10860.4393 -SHAKE stats (type/ave/delta) on step 2150000 - 2 1.09004 7.602e-07 - 4 0.94503 0 - 5 1.00003 4.30965e-06 - 6 109.47 0.000400265 ----------------- Step 2150000 ----- CPU = 6040.4871 (sec) ---------------- -TotEng = -3460.4481 KinEng = 625.5974 Temp = 288.8187 -PotEng = -4086.0454 E_bond = 1.2917 E_angle = 5.7765 -E_dihed = 0.4802 E_impro = 0.0000 E_vdwl = 822.5779 -E_coul = 14568.7847 E_long = -19484.9565 Press = 348.8419 -Volume = 10940.8394 -SHAKE stats (type/ave/delta) on step 2155000 - 2 1.08996 1.63221e-06 - 4 0.944964 4.44089e-16 - 5 0.999965 7.29189e-06 - 6 109.47 0.000574334 ----------------- Step 2155000 ----- CPU = 6054.5397 (sec) ---------------- -TotEng = -3337.2320 KinEng = 651.8335 Temp = 300.9311 -PotEng = -3989.0655 E_bond = 0.2937 E_angle = 4.9547 -E_dihed = 0.1861 E_impro = 0.0000 E_vdwl = 758.3554 -E_coul = 14730.7840 E_long = -19483.6394 Press = 483.8798 -Volume = 10715.9911 -SHAKE stats (type/ave/delta) on step 2160000 - 2 1.08998 9.42989e-07 - 4 0.944985 0 - 5 0.999985 6.05212e-06 - 6 109.47 0.000437794 ----------------- Step 2160000 ----- CPU = 6068.4610 (sec) ---------------- -TotEng = -3398.4104 KinEng = 667.5292 Temp = 308.1774 -PotEng = -4065.9396 E_bond = 0.1301 E_angle = 2.1694 -E_dihed = 1.1360 E_impro = 0.0000 E_vdwl = 842.4734 -E_coul = 14572.2312 E_long = -19484.0797 Press = 1045.9930 -Volume = 11098.2929 -SHAKE stats (type/ave/delta) on step 2165000 - 2 1.09002 2.19617e-06 - 4 0.945018 0 - 5 1.00002 9.40942e-06 - 6 109.47 0.000618328 ----------------- Step 2165000 ----- CPU = 6082.5384 (sec) ---------------- -TotEng = -3395.2357 KinEng = 619.2620 Temp = 285.8939 -PotEng = -4014.4977 E_bond = 0.1185 E_angle = 4.5171 -E_dihed = 0.5905 E_impro = 0.0000 E_vdwl = 753.1736 -E_coul = 14712.1444 E_long = -19485.0418 Press = -371.1700 -Volume = 10999.0687 -SHAKE stats (type/ave/delta) on step 2170000 - 2 1.08994 5.23821e-07 - 4 0.944952 0 - 5 0.99995 7.25932e-06 - 6 109.47 0.000467832 ----------------- Step 2170000 ----- CPU = 6096.0880 (sec) ---------------- -TotEng = -3326.0239 KinEng = 646.9480 Temp = 298.6757 -PotEng = -3972.9719 E_bond = 0.8393 E_angle = 2.7946 -E_dihed = 0.8323 E_impro = 0.0000 E_vdwl = 781.1925 -E_coul = 14722.7792 E_long = -19481.4098 Press = 1072.5137 -Volume = 10592.3212 -SHAKE stats (type/ave/delta) on step 2175000 - 2 1.08999 8.89967e-07 - 4 0.944991 0 - 5 0.999991 5.43775e-06 - 6 109.47 0.000440168 ----------------- Step 2175000 ----- CPU = 6109.7407 (sec) ---------------- -TotEng = -3404.2494 KinEng = 651.8038 Temp = 300.9174 -PotEng = -4056.0532 E_bond = 0.5343 E_angle = 4.0359 -E_dihed = 0.7575 E_impro = 0.0000 E_vdwl = 739.7828 -E_coul = 14684.3000 E_long = -19485.4637 Press = -748.6426 -Volume = 10950.5348 -SHAKE stats (type/ave/delta) on step 2180000 - 2 1.09006 1.6898e-06 - 4 0.945055 0 - 5 1.00006 1.09401e-05 - 6 109.47 0.00107776 ----------------- Step 2180000 ----- CPU = 6123.2718 (sec) ---------------- -TotEng = -3424.3767 KinEng = 654.2565 Temp = 302.0498 -PotEng = -4078.6331 E_bond = 0.3649 E_angle = 1.6480 -E_dihed = 0.3340 E_impro = 0.0000 E_vdwl = 789.4494 -E_coul = 14615.3884 E_long = -19485.8178 Press = 108.4634 -Volume = 11011.7438 -SHAKE stats (type/ave/delta) on step 2185000 - 2 1.09001 1.52974e-06 + 5 0.999917 8.52518e-06 + 6 109.47 0.00078353 +---------------- Step 100000 ----- CPU = 332.9074 (sec) ---------------- +TotEng = -3338.3172 KinEng = 674.2182 Temp = 311.2655 +PotEng = -4012.5354 E_bond = 0.1328 E_angle = 3.8823 +E_dihed = 0.0790 E_impro = 0.0000 E_vdwl = 742.2129 +E_coul = 14764.5052 E_long = -19523.3476 Press = -637.8756 +Volume = 11083.9073 +SHAKE stats (type/ave/delta) on step 105000 + 2 1.09002 2.82562e-07 + 4 0.945017 0 + 5 1.00002 4.58338e-06 + 6 109.47 0.000347006 +---------------- Step 105000 ----- CPU = 349.5293 (sec) ---------------- +TotEng = -3413.6650 KinEng = 645.2594 Temp = 297.8961 +PotEng = -4058.9243 E_bond = 0.1278 E_angle = 2.6056 +E_dihed = 0.5418 E_impro = 0.0000 E_vdwl = 760.7066 +E_coul = 14705.0674 E_long = -19527.9736 Press = 51.0128 +Volume = 10803.2090 +SHAKE stats (type/ave/delta) on step 110000 + 2 1.09001 4.59366e-06 4 0.945009 0 - 5 1.00001 7.89659e-06 - 6 109.47 0.000526299 ----------------- Step 2185000 ----- CPU = 6137.2807 (sec) ---------------- -TotEng = -3396.0825 KinEng = 628.2262 Temp = 290.0324 -PotEng = -4024.3088 E_bond = 0.2270 E_angle = 3.9181 -E_dihed = 0.1850 E_impro = 0.0000 E_vdwl = 729.9145 -E_coul = 14725.6088 E_long = -19484.1622 Press = -783.2732 -Volume = 11096.1422 -SHAKE stats (type/ave/delta) on step 2190000 - 2 1.09001 1.01425e-06 - 4 0.945012 0 - 5 1.00001 5.62343e-06 - 6 109.47 0.000506578 ----------------- Step 2190000 ----- CPU = 6151.8662 (sec) ---------------- -TotEng = -3359.6628 KinEng = 621.7037 Temp = 287.0212 -PotEng = -3981.3666 E_bond = 0.3318 E_angle = 3.6679 -E_dihed = 0.2083 E_impro = 0.0000 E_vdwl = 740.7999 -E_coul = 14758.5165 E_long = -19484.8909 Press = -363.4268 -Volume = 11175.8362 -SHAKE stats (type/ave/delta) on step 2195000 - 2 1.08997 7.30807e-07 - 4 0.944975 6.66134e-16 - 5 0.999974 4.24931e-06 - 6 109.47 0.000423272 ----------------- Step 2195000 ----- CPU = 6166.4186 (sec) ---------------- -TotEng = -3348.5697 KinEng = 649.6810 Temp = 299.9374 -PotEng = -3998.2507 E_bond = 0.7691 E_angle = 2.2488 -E_dihed = 0.2534 E_impro = 0.0000 E_vdwl = 764.1187 -E_coul = 14714.1301 E_long = -19479.7707 Press = -318.7850 -Volume = 11241.9736 -SHAKE stats (type/ave/delta) on step 2200000 - 2 1.08999 2.55412e-07 - 4 0.944995 0 - 5 0.999996 3.87195e-06 - 6 109.47 0.000374024 ----------------- Step 2200000 ----- CPU = 6180.2208 (sec) ---------------- -TotEng = -3318.5434 KinEng = 655.6177 Temp = 302.6782 -PotEng = -3974.1611 E_bond = 0.1551 E_angle = 4.2855 -E_dihed = 0.2699 E_impro = 0.0000 E_vdwl = 778.9134 -E_coul = 14725.8116 E_long = -19483.5967 Press = 496.9322 -Volume = 11138.0562 -SHAKE stats (type/ave/delta) on step 2205000 - 2 1.09009 7.90667e-07 - 4 0.945079 0 - 5 1.00008 4.80685e-06 - 6 109.47 0.000421361 ----------------- Step 2205000 ----- CPU = 6193.9466 (sec) ---------------- -TotEng = -3348.6415 KinEng = 692.8459 Temp = 319.8653 -PotEng = -4041.4874 E_bond = 0.1331 E_angle = 4.0943 -E_dihed = 0.6464 E_impro = 0.0000 E_vdwl = 776.6572 -E_coul = 14661.0324 E_long = -19484.0508 Press = -112.2150 -Volume = 11118.0659 -SHAKE stats (type/ave/delta) on step 2210000 - 2 1.08983 3.44214e-07 - 4 0.944851 0 - 5 0.999843 3.52594e-06 - 6 109.47 0.000353385 ----------------- Step 2210000 ----- CPU = 6207.6745 (sec) ---------------- -TotEng = -3373.6299 KinEng = 657.2070 Temp = 303.4119 -PotEng = -4030.8370 E_bond = 1.2654 E_angle = 4.0323 -E_dihed = 0.4817 E_impro = 0.0000 E_vdwl = 799.8534 -E_coul = 14646.8432 E_long = -19483.3130 Press = 923.6451 -Volume = 10883.1962 -SHAKE stats (type/ave/delta) on step 2215000 - 2 1.08996 7.30591e-07 - 4 0.944968 0 - 5 0.999968 6.60981e-06 - 6 109.47 0.000511341 ----------------- Step 2215000 ----- CPU = 6221.0325 (sec) ---------------- -TotEng = -3357.1845 KinEng = 670.7883 Temp = 309.6820 -PotEng = -4027.9727 E_bond = 0.1494 E_angle = 4.9281 -E_dihed = 0.3830 E_impro = 0.0000 E_vdwl = 768.7570 -E_coul = 14680.5702 E_long = -19482.7604 Press = 174.5381 -Volume = 10915.2914 -SHAKE stats (type/ave/delta) on step 2220000 - 2 1.09007 3.76802e-07 - 4 0.945058 0 - 5 1.00006 9.05879e-06 - 6 109.47 0.000600443 ----------------- Step 2220000 ----- CPU = 6235.2641 (sec) ---------------- -TotEng = -3377.8521 KinEng = 680.0753 Temp = 313.9695 -PotEng = -4057.9273 E_bond = 1.4961 E_angle = 3.0400 -E_dihed = 0.8514 E_impro = 0.0000 E_vdwl = 791.3660 -E_coul = 14631.4072 E_long = -19486.0880 Press = 722.0070 -Volume = 10777.8348 -SHAKE stats (type/ave/delta) on step 2225000 - 2 1.09016 1.07929e-06 - 4 0.945142 0 - 5 1.00015 4.20651e-06 - 6 109.47 0.000434999 ----------------- Step 2225000 ----- CPU = 6249.9039 (sec) ---------------- -TotEng = -3368.6161 KinEng = 650.1223 Temp = 300.1411 -PotEng = -4018.7384 E_bond = 0.3419 E_angle = 2.9632 -E_dihed = 0.5797 E_impro = 0.0000 E_vdwl = 759.0591 -E_coul = 14699.4641 E_long = -19481.1464 Press = -203.2395 -Volume = 10920.3240 -SHAKE stats (type/ave/delta) on step 2230000 - 2 1.09 1.19275e-07 - 4 0.945 0 - 5 1 3.94575e-06 - 6 109.47 0.000376095 ----------------- Step 2230000 ----- CPU = 6264.4481 (sec) ---------------- -TotEng = -3377.1952 KinEng = 654.3733 Temp = 302.1037 -PotEng = -4031.5685 E_bond = 0.3605 E_angle = 4.3370 -E_dihed = 1.7737 E_impro = 0.0000 E_vdwl = 776.4670 -E_coul = 14667.9148 E_long = -19482.4214 Press = -132.0954 -Volume = 10972.7400 -SHAKE stats (type/ave/delta) on step 2235000 - 2 1.08994 2.45805e-06 - 4 0.944951 0 - 5 0.999948 9.29828e-06 - 6 109.47 0.00082381 ----------------- Step 2235000 ----- CPU = 6278.1434 (sec) ---------------- -TotEng = -3403.3878 KinEng = 630.4621 Temp = 291.0647 -PotEng = -4033.8499 E_bond = 0.0658 E_angle = 5.8408 -E_dihed = 1.0489 E_impro = 0.0000 E_vdwl = 773.1116 -E_coul = 14669.7349 E_long = -19483.6520 Press = 28.1026 -Volume = 10947.8120 -SHAKE stats (type/ave/delta) on step 2240000 - 2 1.09005 4.67371e-07 - 4 0.945044 0 - 5 1.00005 3.33381e-06 - 6 109.47 0.000374101 ----------------- Step 2240000 ----- CPU = 6292.6753 (sec) ---------------- -TotEng = -3401.7094 KinEng = 638.8638 Temp = 294.9435 -PotEng = -4040.5733 E_bond = 0.8188 E_angle = 3.9654 -E_dihed = 0.5000 E_impro = 0.0000 E_vdwl = 749.4297 -E_coul = 14686.2416 E_long = -19481.5287 Press = -294.1706 -Volume = 10942.6357 -SHAKE stats (type/ave/delta) on step 2245000 - 2 1.08999 6.88222e-07 - 4 0.944988 0 - 5 0.999988 5.19904e-06 - 6 109.47 0.000498434 ----------------- Step 2245000 ----- CPU = 6307.3845 (sec) ---------------- -TotEng = -3323.5749 KinEng = 660.7844 Temp = 305.0635 -PotEng = -3984.3593 E_bond = 0.6325 E_angle = 2.4224 -E_dihed = 0.8815 E_impro = 0.0000 E_vdwl = 813.2362 -E_coul = 14683.1200 E_long = -19484.6518 Press = 1128.1255 -Volume = 11136.8078 -SHAKE stats (type/ave/delta) on step 2250000 - 2 1.08991 8.88128e-07 - 4 0.944923 0 - 5 0.999919 7.41263e-06 - 6 109.47 0.000713337 ----------------- Step 2250000 ----- CPU = 6322.1972 (sec) ---------------- -TotEng = -3410.2303 KinEng = 655.3778 Temp = 302.5674 -PotEng = -4065.6081 E_bond = 0.3421 E_angle = 6.9350 -E_dihed = 0.2727 E_impro = 0.0000 E_vdwl = 732.1248 -E_coul = 14675.8614 E_long = -19481.1441 Press = -1099.2276 -Volume = 10920.8226 -SHAKE stats (type/ave/delta) on step 2255000 - 2 1.08995 3.15279e-07 - 4 0.944954 0 - 5 0.999952 3.77227e-06 - 6 109.47 0.000388595 ----------------- Step 2255000 ----- CPU = 6334.4050 (sec) ---------------- -TotEng = -3377.8921 KinEng = 672.6969 Temp = 310.5631 -PotEng = -4050.5890 E_bond = 0.2385 E_angle = 5.9612 -E_dihed = 0.2770 E_impro = 0.0000 E_vdwl = 804.7352 -E_coul = 14624.4478 E_long = -19486.2487 Press = 617.6029 -Volume = 10950.1875 -SHAKE stats (type/ave/delta) on step 2260000 - 2 1.0899 4.0471e-06 - 4 0.944915 2.55351e-15 - 5 0.999911 6.67836e-06 - 6 109.47 0.000852605 ----------------- Step 2260000 ----- CPU = 6346.4727 (sec) ---------------- -TotEng = -3390.0726 KinEng = 661.5423 Temp = 305.4134 -PotEng = -4051.6149 E_bond = 2.3054 E_angle = 3.2484 -E_dihed = 0.5756 E_impro = 0.0000 E_vdwl = 793.7370 -E_coul = 14634.3025 E_long = -19485.7838 Press = 542.1482 -Volume = 10724.4668 -SHAKE stats (type/ave/delta) on step 2265000 - 2 1.08993 2.25595e-07 - 4 0.944936 1.9984e-15 - 5 0.999933 3.73649e-06 - 6 109.47 0.000366099 ----------------- Step 2265000 ----- CPU = 6359.3791 (sec) ---------------- -TotEng = -3396.7717 KinEng = 634.3835 Temp = 292.8750 -PotEng = -4031.1552 E_bond = 0.2757 E_angle = 1.2373 -E_dihed = 0.0921 E_impro = 0.0000 E_vdwl = 746.7965 -E_coul = 14705.8083 E_long = -19485.3650 Press = -246.5342 -Volume = 10926.9956 -SHAKE stats (type/ave/delta) on step 2270000 - 2 1.09005 4.66677e-07 - 4 0.94504 0 - 5 1.00004 4.74867e-06 - 6 109.47 0.000475329 ----------------- Step 2270000 ----- CPU = 6372.1391 (sec) ---------------- -TotEng = -3332.8583 KinEng = 632.3878 Temp = 291.9537 -PotEng = -3965.2461 E_bond = 0.2404 E_angle = 5.9057 -E_dihed = 1.4924 E_impro = 0.0000 E_vdwl = 759.3172 -E_coul = 14749.2664 E_long = -19481.4682 Press = -307.4742 -Volume = 11462.8224 -SHAKE stats (type/ave/delta) on step 2275000 - 2 1.09011 5.66352e-07 - 4 0.945094 1.11022e-16 - 5 1.0001 8.3513e-06 - 6 109.47 0.000502855 ----------------- Step 2275000 ----- CPU = 6385.0292 (sec) ---------------- -TotEng = -3388.5068 KinEng = 644.2629 Temp = 297.4360 -PotEng = -4032.7697 E_bond = 0.3909 E_angle = 4.3200 -E_dihed = 0.4821 E_impro = 0.0000 E_vdwl = 852.8643 -E_coul = 14595.2234 E_long = -19486.0503 Press = 1630.0705 -Volume = 10935.3954 -SHAKE stats (type/ave/delta) on step 2280000 - 2 1.09001 3.21418e-06 - 4 0.945006 0 - 5 1.00001 1.03002e-05 - 6 109.47 0.0009073 ----------------- Step 2280000 ----- CPU = 6398.6722 (sec) ---------------- -TotEng = -3385.9233 KinEng = 643.5435 Temp = 297.1039 -PotEng = -4029.4668 E_bond = 0.4329 E_angle = 5.0052 -E_dihed = 0.3497 E_impro = 0.0000 E_vdwl = 811.1629 -E_coul = 14638.5682 E_long = -19484.9857 Press = 723.1065 -Volume = 10948.7536 -SHAKE stats (type/ave/delta) on step 2285000 - 2 1.08989 6.2321e-07 - 4 0.944908 0 - 5 0.999903 7.08695e-06 - 6 109.47 0.000895845 ----------------- Step 2285000 ----- CPU = 6412.5085 (sec) ---------------- -TotEng = -3362.8658 KinEng = 656.0412 Temp = 302.8737 -PotEng = -4018.9070 E_bond = 0.3139 E_angle = 4.2282 -E_dihed = 0.3752 E_impro = 0.0000 E_vdwl = 782.9108 -E_coul = 14675.4466 E_long = -19482.1817 Press = 146.0748 -Volume = 11176.6292 -SHAKE stats (type/ave/delta) on step 2290000 - 2 1.08993 5.37825e-07 - 4 0.944941 0 - 5 0.999937 4.89912e-06 - 6 109.47 0.000457243 ----------------- Step 2290000 ----- CPU = 6426.6132 (sec) ---------------- -TotEng = -3343.7908 KinEng = 685.7766 Temp = 316.6016 -PotEng = -4029.5675 E_bond = 0.7389 E_angle = 4.6208 -E_dihed = 0.7434 E_impro = 0.0000 E_vdwl = 778.1117 -E_coul = 14671.7993 E_long = -19485.5816 Press = 172.7351 -Volume = 11007.3771 -SHAKE stats (type/ave/delta) on step 2295000 - 2 1.08987 5.73736e-07 - 4 0.944886 0 - 5 0.999879 6.95866e-06 - 6 109.47 0.000717133 ----------------- Step 2295000 ----- CPU = 6441.5580 (sec) ---------------- -TotEng = -3381.4188 KinEng = 692.2881 Temp = 319.6077 -PotEng = -4073.7069 E_bond = 0.5951 E_angle = 4.2327 -E_dihed = 0.1887 E_impro = 0.0000 E_vdwl = 793.7974 -E_coul = 14610.1689 E_long = -19482.6898 Press = 486.6989 -Volume = 10857.8046 -SHAKE stats (type/ave/delta) on step 2300000 - 2 1.08998 3.86113e-07 + 5 1.00001 5.56301e-06 + 6 109.47 0.000557702 +---------------- Step 110000 ----- CPU = 366.3153 (sec) ---------------- +TotEng = -3395.9968 KinEng = 636.0642 Temp = 293.6509 +PotEng = -4032.0610 E_bond = 0.5332 E_angle = 4.3328 +E_dihed = 0.2632 E_impro = 0.0000 E_vdwl = 790.9372 +E_coul = 14697.5230 E_long = -19525.6504 Press = 560.5808 +Volume = 10762.3924 +SHAKE stats (type/ave/delta) on step 115000 + 2 1.09003 5.67755e-07 + 4 0.94503 0 + 5 1.00003 4.2984e-06 + 6 109.47 0.000414531 +---------------- Step 115000 ----- CPU = 383.1847 (sec) ---------------- +TotEng = -3403.3058 KinEng = 609.8880 Temp = 281.5662 +PotEng = -4013.1938 E_bond = 0.1679 E_angle = 4.9335 +E_dihed = 0.7395 E_impro = 0.0000 E_vdwl = 774.7840 +E_coul = 14731.5982 E_long = -19525.4169 Press = -225.7362 +Volume = 11240.2031 +SHAKE stats (type/ave/delta) on step 120000 + 2 1.08999 3.32751e-06 + 4 0.944982 0 + 5 0.999992 1.13765e-05 + 6 109.47 0.00124541 +---------------- Step 120000 ----- CPU = 399.9832 (sec) ---------------- +TotEng = -3429.5427 KinEng = 632.9701 Temp = 292.2225 +PotEng = -4062.5129 E_bond = 0.0267 E_angle = 2.3056 +E_dihed = 0.9651 E_impro = 0.0000 E_vdwl = 802.6599 +E_coul = 14655.7272 E_long = -19524.1973 Press = 694.7711 +Volume = 10788.2680 +SHAKE stats (type/ave/delta) on step 125000 + 2 1.08998 8.85669e-07 4 0.944984 0 - 5 0.999984 3.71113e-06 - 6 109.47 0.000371735 ----------------- Step 2300000 ----- CPU = 6455.6258 (sec) ---------------- -TotEng = -3374.4138 KinEng = 641.9484 Temp = 296.3675 -PotEng = -4016.3622 E_bond = 0.0663 E_angle = 5.6992 -E_dihed = 0.0927 E_impro = 0.0000 E_vdwl = 746.4245 -E_coul = 14716.4728 E_long = -19485.1177 Press = 188.0519 -Volume = 10720.7454 -SHAKE stats (type/ave/delta) on step 2305000 - 2 1.09009 8.48672e-07 - 4 0.945078 0 - 5 1.00008 1.12205e-05 - 6 109.47 0.000907539 ----------------- Step 2305000 ----- CPU = 6469.4604 (sec) ---------------- -TotEng = -3309.4558 KinEng = 668.6233 Temp = 308.6825 -PotEng = -3978.0791 E_bond = 0.2103 E_angle = 3.8989 -E_dihed = 0.1047 E_impro = 0.0000 E_vdwl = 753.9535 -E_coul = 14748.4771 E_long = -19484.7236 Press = -148.2588 -Volume = 11136.0989 -SHAKE stats (type/ave/delta) on step 2310000 - 2 1.08998 1.9822e-06 - 4 0.944978 0 - 5 0.999978 7.70205e-06 - 6 109.47 0.000758313 ----------------- Step 2310000 ----- CPU = 6484.0216 (sec) ---------------- -TotEng = -3324.3038 KinEng = 660.6119 Temp = 304.9839 -PotEng = -3984.9157 E_bond = 0.1842 E_angle = 3.9971 -E_dihed = 0.5581 E_impro = 0.0000 E_vdwl = 775.3713 -E_coul = 14719.8721 E_long = -19484.8985 Press = 252.4733 -Volume = 11089.8122 -SHAKE stats (type/ave/delta) on step 2315000 - 2 1.09 7.07749e-08 - 4 0.944996 9.99201e-16 - 5 0.999996 3.36209e-06 - 6 109.47 0.000374386 ----------------- Step 2315000 ----- CPU = 6498.0840 (sec) ---------------- -TotEng = -3355.0514 KinEng = 650.7132 Temp = 300.4139 -PotEng = -4005.7645 E_bond = 0.2367 E_angle = 3.4123 -E_dihed = 0.8979 E_impro = 0.0000 E_vdwl = 774.2861 -E_coul = 14699.8715 E_long = -19484.4691 Press = 290.7504 -Volume = 10974.3359 -SHAKE stats (type/ave/delta) on step 2320000 - 2 1.08997 1.76994e-06 - 4 0.944971 0 - 5 0.99997 7.28543e-06 - 6 109.47 0.000554243 ----------------- Step 2320000 ----- CPU = 6512.5360 (sec) ---------------- -TotEng = -3361.6315 KinEng = 660.8009 Temp = 305.0711 -PotEng = -4022.4323 E_bond = 0.5351 E_angle = 3.3640 -E_dihed = 0.8141 E_impro = 0.0000 E_vdwl = 761.1225 -E_coul = 14696.0537 E_long = -19484.3217 Press = -82.1264 -Volume = 10950.1441 -SHAKE stats (type/ave/delta) on step 2325000 - 2 1.09004 7.30982e-07 - 4 0.945033 0 - 5 1.00004 4.01887e-06 - 6 109.47 0.000444318 ----------------- Step 2325000 ----- CPU = 6527.4250 (sec) ---------------- -TotEng = -3366.1475 KinEng = 652.6504 Temp = 301.3083 -PotEng = -4018.7979 E_bond = 0.3500 E_angle = 4.6968 -E_dihed = 0.3661 E_impro = 0.0000 E_vdwl = 750.0395 -E_coul = 14709.6598 E_long = -19483.9101 Press = -76.2422 -Volume = 10953.6804 -SHAKE stats (type/ave/delta) on step 2330000 - 2 1.09003 1.73138e-06 - 4 0.945027 1.22125e-15 - 5 1.00003 5.94748e-06 - 6 109.47 0.000509775 ----------------- Step 2330000 ----- CPU = 6541.9546 (sec) ---------------- -TotEng = -3370.1339 KinEng = 640.4779 Temp = 295.6886 -PotEng = -4010.6117 E_bond = 0.3609 E_angle = 3.3149 -E_dihed = 0.0904 E_impro = 0.0000 E_vdwl = 748.7508 -E_coul = 14718.9611 E_long = -19482.0898 Press = -72.6495 -Volume = 10790.1543 -SHAKE stats (type/ave/delta) on step 2335000 - 2 1.09005 7.0621e-07 - 4 0.945046 0 - 5 1.00005 6.52684e-06 - 6 109.47 0.000493432 ----------------- Step 2335000 ----- CPU = 6556.6088 (sec) ---------------- -TotEng = -3360.2539 KinEng = 643.3008 Temp = 296.9919 -PotEng = -4003.5546 E_bond = 0.7486 E_angle = 3.9397 -E_dihed = 0.2428 E_impro = 0.0000 E_vdwl = 769.3182 -E_coul = 14707.0138 E_long = -19484.8178 Press = 255.1714 -Volume = 10876.2506 -SHAKE stats (type/ave/delta) on step 2340000 - 2 1.09017 2.89323e-06 - 4 0.945147 0 - 5 1.00016 1.54972e-05 - 6 109.47 0.00163788 ----------------- Step 2340000 ----- CPU = 6570.7109 (sec) ---------------- -TotEng = -3425.7717 KinEng = 623.9683 Temp = 288.0667 -PotEng = -4049.7400 E_bond = 0.8889 E_angle = 3.4615 -E_dihed = 1.2618 E_impro = 0.0000 E_vdwl = 763.0561 -E_coul = 14666.0600 E_long = -19484.4683 Press = -333.3483 -Volume = 10973.9549 -SHAKE stats (type/ave/delta) on step 2345000 - 2 1.08995 1.32423e-06 - 4 0.944959 0 - 5 0.999958 4.66418e-06 - 6 109.47 0.000505233 ----------------- Step 2345000 ----- CPU = 6584.4173 (sec) ---------------- -TotEng = -3406.7427 KinEng = 622.9988 Temp = 287.6190 -PotEng = -4029.7415 E_bond = 2.2545 E_angle = 3.8732 -E_dihed = 0.9124 E_impro = 0.0000 E_vdwl = 769.3780 -E_coul = 14679.6425 E_long = -19485.8021 Press = -324.2305 -Volume = 11143.4977 -SHAKE stats (type/ave/delta) on step 2350000 - 2 1.0899 6.76463e-07 - 4 0.944911 0 - 5 0.999905 6.48027e-06 - 6 109.47 0.000519388 ----------------- Step 2350000 ----- CPU = 6598.1346 (sec) ---------------- -TotEng = -3341.3782 KinEng = 671.3364 Temp = 309.9350 -PotEng = -4012.7146 E_bond = 0.3105 E_angle = 7.3043 -E_dihed = 0.4735 E_impro = 0.0000 E_vdwl = 764.4403 -E_coul = 14700.0910 E_long = -19485.3343 Press = 17.9674 -Volume = 11109.1142 -SHAKE stats (type/ave/delta) on step 2355000 - 2 1.0901 1.38138e-06 - 4 0.945085 0 - 5 1.00009 1.00447e-05 - 6 109.47 0.000799555 ----------------- Step 2355000 ----- CPU = 6611.8731 (sec) ---------------- -TotEng = -3392.7183 KinEng = 634.0252 Temp = 292.7096 -PotEng = -4026.7436 E_bond = 0.9704 E_angle = 3.9100 -E_dihed = 0.1896 E_impro = 0.0000 E_vdwl = 765.2321 -E_coul = 14686.1994 E_long = -19483.2450 Press = -17.6994 -Volume = 10851.2932 -SHAKE stats (type/ave/delta) on step 2360000 - 2 1.08996 8.80518e-06 - 4 0.94497 0 - 5 0.999968 2.3607e-05 - 6 109.47 0.00113709 ----------------- Step 2360000 ----- CPU = 6625.9256 (sec) ---------------- -TotEng = -3326.4499 KinEng = 704.3893 Temp = 325.1945 -PotEng = -4030.8392 E_bond = 0.8045 E_angle = 5.0017 -E_dihed = 2.2908 E_impro = 0.0000 E_vdwl = 809.1280 -E_coul = 14638.6662 E_long = -19486.7303 Press = 1064.9349 -Volume = 10893.1236 -SHAKE stats (type/ave/delta) on step 2365000 - 2 1.08999 2.80154e-06 - 4 0.944989 0 - 5 0.999989 6.06282e-06 - 6 109.47 0.000506571 ----------------- Step 2365000 ----- CPU = 6639.7989 (sec) ---------------- -TotEng = -3430.5450 KinEng = 604.5625 Temp = 279.1076 -PotEng = -4035.1075 E_bond = 0.1720 E_angle = 5.4247 -E_dihed = 0.5836 E_impro = 0.0000 E_vdwl = 767.2294 -E_coul = 14678.7074 E_long = -19487.2246 Press = 97.6689 -Volume = 10730.7185 -SHAKE stats (type/ave/delta) on step 2370000 - 2 1.08989 2.47258e-07 - 4 0.944908 0 - 5 0.999904 3.71797e-06 - 6 109.47 0.000363686 ----------------- Step 2370000 ----- CPU = 6653.9032 (sec) ---------------- -TotEng = -3344.5077 KinEng = 682.2366 Temp = 314.9673 -PotEng = -4026.7443 E_bond = 0.8434 E_angle = 3.6463 -E_dihed = 1.0914 E_impro = 0.0000 E_vdwl = 771.3088 -E_coul = 14676.0624 E_long = -19479.6966 Press = -68.5899 -Volume = 11063.4288 -SHAKE stats (type/ave/delta) on step 2375000 - 2 1.09028 1.32138e-06 - 4 0.945241 0 - 5 1.00026 1.07598e-05 - 6 109.47 0.000847938 ----------------- Step 2375000 ----- CPU = 6667.5831 (sec) ---------------- -TotEng = -3415.6812 KinEng = 628.1695 Temp = 290.0062 -PotEng = -4043.8507 E_bond = 0.5858 E_angle = 5.1527 -E_dihed = 1.4917 E_impro = 0.0000 E_vdwl = 732.6259 -E_coul = 14700.4370 E_long = -19484.1437 Press = -932.9300 -Volume = 11041.3445 -SHAKE stats (type/ave/delta) on step 2380000 - 2 1.09 1.23653e-06 + 5 0.999985 9.1596e-06 + 6 109.47 0.00086389 +---------------- Step 125000 ----- CPU = 416.6603 (sec) ---------------- +TotEng = -3443.3160 KinEng = 638.9669 Temp = 294.9910 +PotEng = -4082.2829 E_bond = 0.2166 E_angle = 1.8628 +E_dihed = 1.8309 E_impro = 0.0000 E_vdwl = 822.5481 +E_coul = 14612.5556 E_long = -19521.2970 Press = 956.6298 +Volume = 10613.0102 +SHAKE stats (type/ave/delta) on step 130000 + 2 1.08997 6.0454e-07 + 4 0.944973 0 + 5 0.999973 4.02159e-06 + 6 109.47 0.000410782 +---------------- Step 130000 ----- CPU = 432.2007 (sec) ---------------- +TotEng = -3324.8460 KinEng = 655.4607 Temp = 302.6057 +PotEng = -3980.3067 E_bond = 0.0393 E_angle = 1.9320 +E_dihed = 0.7564 E_impro = 0.0000 E_vdwl = 745.5789 +E_coul = 14793.9004 E_long = -19522.5137 Press = -332.0335 +Volume = 11138.5443 +SHAKE stats (type/ave/delta) on step 135000 + 2 1.08992 1.29857e-07 + 4 0.944933 0 + 5 0.99993 3.92755e-06 + 6 109.47 0.000359885 +---------------- Step 135000 ----- CPU = 447.3049 (sec) ---------------- +TotEng = -3373.8197 KinEng = 624.3731 Temp = 288.2535 +PotEng = -3998.1928 E_bond = 1.8263 E_angle = 3.0113 +E_dihed = 0.0362 E_impro = 0.0000 E_vdwl = 702.6365 +E_coul = 14818.8553 E_long = -19524.5584 Press = -1454.9061 +Volume = 11252.1902 +SHAKE stats (type/ave/delta) on step 140000 + 2 1.09002 2.21857e-06 + 4 0.945015 0 + 5 1.00002 1.06162e-05 + 6 109.47 0.000958312 +---------------- Step 140000 ----- CPU = 462.2858 (sec) ---------------- +TotEng = -3364.9213 KinEng = 648.7265 Temp = 299.4967 +PotEng = -4013.6477 E_bond = 0.3620 E_angle = 2.6979 +E_dihed = 0.5444 E_impro = 0.0000 E_vdwl = 739.2572 +E_coul = 14769.5534 E_long = -19526.0625 Press = -252.2934 +Volume = 10997.4831 +SHAKE stats (type/ave/delta) on step 145000 + 2 1.09006 5.96657e-07 + 4 0.945048 0 + 5 1.00005 6.02951e-06 + 6 109.47 0.000429489 +---------------- Step 145000 ----- CPU = 478.2161 (sec) ---------------- +TotEng = -3365.5437 KinEng = 661.4806 Temp = 305.3849 +PotEng = -4027.0243 E_bond = 0.6786 E_angle = 4.6813 +E_dihed = 0.8623 E_impro = 0.0000 E_vdwl = 735.2598 +E_coul = 14754.1356 E_long = -19522.6420 Press = -541.5935 +Volume = 10916.5169 +SHAKE stats (type/ave/delta) on step 150000 + 2 1.09 7.83363e-07 4 0.945001 0 - 5 1 7.38109e-06 - 6 109.47 0.00069911 ----------------- Step 2380000 ----- CPU = 6680.3594 (sec) ---------------- -TotEng = -3369.7438 KinEng = 636.9606 Temp = 294.0648 -PotEng = -4006.7044 E_bond = 1.4997 E_angle = 4.0234 -E_dihed = 1.1998 E_impro = 0.0000 E_vdwl = 713.7421 -E_coul = 14759.1671 E_long = -19486.3365 Press = -1198.6708 -Volume = 11044.4856 -SHAKE stats (type/ave/delta) on step 2385000 - 2 1.08993 6.8359e-07 - 4 0.944939 1.33227e-15 - 5 0.999936 5.47985e-06 - 6 109.47 0.000397133 ----------------- Step 2385000 ----- CPU = 6694.2889 (sec) ---------------- -TotEng = -3344.3301 KinEng = 659.4846 Temp = 304.4634 -PotEng = -4003.8147 E_bond = 0.6652 E_angle = 3.2710 -E_dihed = 0.0937 E_impro = 0.0000 E_vdwl = 753.8771 -E_coul = 14724.1275 E_long = -19485.8492 Press = 30.6408 -Volume = 10814.4392 -SHAKE stats (type/ave/delta) on step 2390000 - 2 1.09003 2.47043e-06 - 4 0.945028 0 - 5 1.00003 1.04563e-05 - 6 109.47 0.000638255 ----------------- Step 2390000 ----- CPU = 6708.0460 (sec) ---------------- -TotEng = -3392.5703 KinEng = 634.4443 Temp = 292.9031 -PotEng = -4027.0147 E_bond = 0.0184 E_angle = 2.9236 -E_dihed = 0.2964 E_impro = 0.0000 E_vdwl = 756.6299 -E_coul = 14694.7498 E_long = -19481.6328 Press = 169.3518 -Volume = 10700.8659 -SHAKE stats (type/ave/delta) on step 2395000 - 2 1.09005 2.2625e-06 - 4 0.945042 0 - 5 1.00004 8.69954e-06 - 6 109.47 0.000928843 ----------------- Step 2395000 ----- CPU = 6721.4483 (sec) ---------------- -TotEng = -3408.8654 KinEng = 649.3795 Temp = 299.7982 -PotEng = -4058.2449 E_bond = 0.1179 E_angle = 4.1993 -E_dihed = 0.8429 E_impro = 0.0000 E_vdwl = 766.2146 -E_coul = 14654.1070 E_long = -19483.7266 Press = -322.7308 -Volume = 10956.8484 -SHAKE stats (type/ave/delta) on step 2400000 - 2 1.08986 3.27152e-06 - 4 0.944881 0 - 5 0.999875 8.85827e-06 - 6 109.47 0.000789559 ----------------- Step 2400000 ----- CPU = 6734.3820 (sec) ---------------- -TotEng = -3402.7028 KinEng = 650.4679 Temp = 300.3007 -PotEng = -4053.1707 E_bond = 0.1203 E_angle = 4.2077 -E_dihed = 0.3946 E_impro = 0.0000 E_vdwl = 739.9928 -E_coul = 14685.4275 E_long = -19483.3137 Press = -486.6888 -Volume = 10800.6718 -SHAKE stats (type/ave/delta) on step 2405000 - 2 1.0899 6.05101e-07 + 5 1 4.78698e-06 + 6 109.47 0.000545209 +---------------- Step 150000 ----- CPU = 494.1182 (sec) ---------------- +TotEng = -3415.3814 KinEng = 613.1928 Temp = 283.0920 +PotEng = -4028.5743 E_bond = 2.0730 E_angle = 3.2339 +E_dihed = 0.4301 E_impro = 0.0000 E_vdwl = 814.4732 +E_coul = 14674.4143 E_long = -19523.1987 Press = 808.0729 +Volume = 10882.0543 +SHAKE stats (type/ave/delta) on step 155000 + 2 1.09016 3.60794e-07 + 4 0.945138 0 + 5 1.00015 5.35977e-06 + 6 109.47 0.000449663 +---------------- Step 155000 ----- CPU = 511.1450 (sec) ---------------- +TotEng = -3346.2343 KinEng = 671.4228 Temp = 309.9749 +PotEng = -4017.6571 E_bond = 0.0298 E_angle = 5.5357 +E_dihed = 0.1224 E_impro = 0.0000 E_vdwl = 727.7866 +E_coul = 14773.8575 E_long = -19524.9890 Press = -651.4365 +Volume = 10902.9896 +SHAKE stats (type/ave/delta) on step 160000 + 2 1.08998 6.01418e-07 + 4 0.944985 0 + 5 0.999985 5.57758e-06 + 6 109.47 0.00042736 +---------------- Step 160000 ----- CPU = 528.0128 (sec) ---------------- +TotEng = -3376.3753 KinEng = 637.9877 Temp = 294.5390 +PotEng = -4014.3630 E_bond = 0.3724 E_angle = 8.3989 +E_dihed = 1.1536 E_impro = 0.0000 E_vdwl = 724.6899 +E_coul = 14775.1960 E_long = -19524.1738 Press = -516.4419 +Volume = 10889.0617 +SHAKE stats (type/ave/delta) on step 165000 + 2 1.08994 1.19356e-07 + 4 0.944949 0 + 5 0.999947 4.49257e-06 + 6 109.47 0.00038044 +---------------- Step 165000 ----- CPU = 544.7020 (sec) ---------------- +TotEng = -3411.1410 KinEng = 632.8141 Temp = 292.1505 +PotEng = -4043.9552 E_bond = 0.3048 E_angle = 3.5217 +E_dihed = 0.8447 E_impro = 0.0000 E_vdwl = 770.1639 +E_coul = 14706.4910 E_long = -19525.2813 Press = 149.5374 +Volume = 10862.5855 +SHAKE stats (type/ave/delta) on step 170000 + 2 1.09008 2.21785e-06 + 4 0.945074 0 + 5 1.00008 1.13031e-05 + 6 109.47 0.000778063 +---------------- Step 170000 ----- CPU = 561.3611 (sec) ---------------- +TotEng = -3385.8519 KinEng = 659.8733 Temp = 304.6429 +PotEng = -4045.7252 E_bond = 0.1309 E_angle = 6.1756 +E_dihed = 0.7919 E_impro = 0.0000 E_vdwl = 767.9813 +E_coul = 14704.6129 E_long = -19525.4177 Press = -282.5035 +Volume = 10874.5678 +SHAKE stats (type/ave/delta) on step 175000 + 2 1.09019 6.80958e-07 + 4 0.945165 0 + 5 1.00018 4.69781e-06 + 6 109.47 0.000375355 +---------------- Step 175000 ----- CPU = 577.8846 (sec) ---------------- +TotEng = -3387.9184 KinEng = 639.3612 Temp = 295.1731 +PotEng = -4027.2796 E_bond = 0.4691 E_angle = 2.7061 +E_dihed = 1.5753 E_impro = 0.0000 E_vdwl = 696.5346 +E_coul = 14799.8069 E_long = -19528.3716 Press = -1273.6869 +Volume = 10890.7722 +SHAKE stats (type/ave/delta) on step 180000 + 2 1.08999 1.89007e-06 + 4 0.944987 0 + 5 0.999987 5.47675e-06 + 6 109.47 0.000559091 +---------------- Step 180000 ----- CPU = 594.3574 (sec) ---------------- +TotEng = -3387.4223 KinEng = 659.0283 Temp = 304.2528 +PotEng = -4046.4506 E_bond = 1.4434 E_angle = 4.6045 +E_dihed = 0.5222 E_impro = 0.0000 E_vdwl = 817.9597 +E_coul = 14654.9515 E_long = -19525.9320 Press = 715.1634 +Volume = 11144.2260 +SHAKE stats (type/ave/delta) on step 185000 + 2 1.09008 2.58348e-07 + 4 0.945071 0 + 5 1.00008 4.66585e-06 + 6 109.47 0.00038159 +---------------- Step 185000 ----- CPU = 611.1836 (sec) ---------------- +TotEng = -3343.3714 KinEng = 669.2349 Temp = 308.9648 +PotEng = -4012.6063 E_bond = 0.4491 E_angle = 4.6119 +E_dihed = 2.4968 E_impro = 0.0000 E_vdwl = 728.5417 +E_coul = 14776.1753 E_long = -19524.8811 Press = -944.5213 +Volume = 11091.5625 +SHAKE stats (type/ave/delta) on step 190000 + 2 1.09014 4.92187e-06 + 4 0.945117 0 + 5 1.00013 1.69937e-05 + 6 109.47 0.00129787 +---------------- Step 190000 ----- CPU = 628.3172 (sec) ---------------- +TotEng = -3418.1004 KinEng = 640.5050 Temp = 295.7011 +PotEng = -4058.6054 E_bond = 1.9747 E_angle = 5.2787 +E_dihed = 1.0886 E_impro = 0.0000 E_vdwl = 692.5740 +E_coul = 14766.0096 E_long = -19525.5309 Press = -2259.5119 +Volume = 11123.6185 +SHAKE stats (type/ave/delta) on step 195000 + 2 1.08996 4.94662e-07 + 4 0.944961 0 + 5 0.99996 5.46467e-06 + 6 109.47 0.000512858 +---------------- Step 195000 ----- CPU = 644.9475 (sec) ---------------- +TotEng = -3381.7180 KinEng = 647.3752 Temp = 298.8729 +PotEng = -4029.0932 E_bond = 0.1453 E_angle = 4.5228 +E_dihed = 0.4590 E_impro = 0.0000 E_vdwl = 757.1158 +E_coul = 14733.7510 E_long = -19525.0871 Press = -41.8133 +Volume = 10815.0035 +SHAKE stats (type/ave/delta) on step 200000 + 2 1.09 1.92738e-06 + 4 0.944999 0 + 5 0.999999 6.84697e-06 + 6 109.47 0.000516176 +---------------- Step 200000 ----- CPU = 661.4222 (sec) ---------------- +TotEng = -3391.5815 KinEng = 618.4409 Temp = 285.5148 +PotEng = -4010.0224 E_bond = 0.3707 E_angle = 0.7553 +E_dihed = 1.4872 E_impro = 0.0000 E_vdwl = 783.7806 +E_coul = 14725.9165 E_long = -19522.3326 Press = 527.6437 +Volume = 10851.6136 +SHAKE stats (type/ave/delta) on step 205000 + 2 1.08999 4.43438e-06 + 4 0.94499 0 + 5 0.999992 1.57719e-05 + 6 109.47 0.00146344 +---------------- Step 205000 ----- CPU = 677.7110 (sec) ---------------- +TotEng = -3412.3284 KinEng = 639.4138 Temp = 295.1974 +PotEng = -4051.7423 E_bond = 1.5143 E_angle = 5.0137 +E_dihed = 0.0306 E_impro = 0.0000 E_vdwl = 781.7054 +E_coul = 14684.1887 E_long = -19524.1950 Press = 333.4357 +Volume = 10879.0980 +SHAKE stats (type/ave/delta) on step 210000 + 2 1.09004 1.14034e-06 + 4 0.945035 0 + 5 1.00004 6.43958e-06 + 6 109.47 0.000619495 +---------------- Step 210000 ----- CPU = 694.1435 (sec) ---------------- +TotEng = -3445.7569 KinEng = 640.6677 Temp = 295.7762 +PotEng = -4086.4245 E_bond = 1.4060 E_angle = 2.1502 +E_dihed = 0.1560 E_impro = 0.0000 E_vdwl = 756.8587 +E_coul = 14679.1195 E_long = -19526.1149 Press = -791.3468 +Volume = 10952.0287 +SHAKE stats (type/ave/delta) on step 215000 + 2 1.09006 5.4799e-07 + 4 0.945048 0 + 5 1.00005 4.73391e-06 + 6 109.47 0.000367041 +---------------- Step 215000 ----- CPU = 710.4942 (sec) ---------------- +TotEng = -3381.1474 KinEng = 648.3681 Temp = 299.3313 +PotEng = -4029.5154 E_bond = 0.4454 E_angle = 5.1205 +E_dihed = 1.2318 E_impro = 0.0000 E_vdwl = 775.2026 +E_coul = 14710.4723 E_long = -19521.9881 Press = 293.3635 +Volume = 10747.0883 +SHAKE stats (type/ave/delta) on step 220000 + 2 1.08993 2.12549e-06 + 4 0.944936 0 + 5 0.999933 8.52617e-06 + 6 109.47 0.000785741 +---------------- Step 220000 ----- CPU = 726.5768 (sec) ---------------- +TotEng = -3414.6155 KinEng = 656.0599 Temp = 302.8823 +PotEng = -4070.6754 E_bond = 0.9604 E_angle = 2.6958 +E_dihed = 0.1011 E_impro = 0.0000 E_vdwl = 764.3836 +E_coul = 14686.1659 E_long = -19524.9821 Press = -417.5253 +Volume = 11057.5792 +SHAKE stats (type/ave/delta) on step 225000 + 2 1.08991 8.04685e-07 + 4 0.944922 0 + 5 0.999918 3.86893e-06 + 6 109.47 0.000359961 +---------------- Step 225000 ----- CPU = 742.4518 (sec) ---------------- +TotEng = -3364.4019 KinEng = 663.4384 Temp = 306.2888 +PotEng = -4027.8404 E_bond = 0.2925 E_angle = 4.2869 +E_dihed = 0.1872 E_impro = 0.0000 E_vdwl = 717.7454 +E_coul = 14777.0383 E_long = -19527.3907 Press = -685.0149 +Volume = 10749.0914 +SHAKE stats (type/ave/delta) on step 230000 + 2 1.08992 3.53057e-06 + 4 0.944927 0 + 5 0.999923 5.36183e-06 + 6 109.47 0.000490728 +---------------- Step 230000 ----- CPU = 758.3313 (sec) ---------------- +TotEng = -3307.9253 KinEng = 658.6842 Temp = 304.0939 +PotEng = -3966.6094 E_bond = 2.4813 E_angle = 1.3427 +E_dihed = 1.0218 E_impro = 0.0000 E_vdwl = 754.6200 +E_coul = 14799.5218 E_long = -19525.5969 Press = 360.7127 +Volume = 10986.8590 +SHAKE stats (type/ave/delta) on step 235000 + 2 1.0901 5.05331e-06 + 4 0.945081 0 + 5 1.00009 1.11278e-05 + 6 109.47 0.0013406 +---------------- Step 235000 ----- CPU = 774.6484 (sec) ---------------- +TotEng = -3424.5721 KinEng = 638.8470 Temp = 294.9357 +PotEng = -4063.4191 E_bond = 0.0355 E_angle = 4.2678 +E_dihed = 0.3486 E_impro = 0.0000 E_vdwl = 803.3262 +E_coul = 14652.5529 E_long = -19523.9501 Press = 228.1055 +Volume = 11151.6366 +SHAKE stats (type/ave/delta) on step 240000 + 2 1.09004 1.48148e-07 + 4 0.945036 0 + 5 1.00004 4.09243e-06 + 6 109.47 0.000364929 +---------------- Step 240000 ----- CPU = 791.3484 (sec) ---------------- +TotEng = -3436.0121 KinEng = 658.5543 Temp = 304.0339 +PotEng = -4094.5664 E_bond = 1.3969 E_angle = 1.6665 +E_dihed = 0.1834 E_impro = 0.0000 E_vdwl = 798.6813 +E_coul = 14629.0830 E_long = -19525.5775 Press = 462.3198 +Volume = 10740.0757 +SHAKE stats (type/ave/delta) on step 245000 + 2 1.09007 2.50242e-06 + 4 0.945064 0 + 5 1.00007 6.38826e-06 + 6 109.47 0.000565324 +---------------- Step 245000 ----- CPU = 807.7896 (sec) ---------------- +TotEng = -3359.1550 KinEng = 647.1078 Temp = 298.7494 +PotEng = -4006.2629 E_bond = 2.7635 E_angle = 3.7299 +E_dihed = 1.0755 E_impro = 0.0000 E_vdwl = 810.5736 +E_coul = 14699.3866 E_long = -19523.7921 Press = 991.6740 +Volume = 11074.0642 +SHAKE stats (type/ave/delta) on step 250000 + 2 1.08988 5.24732e-07 + 4 0.944892 0 + 5 0.999887 4.85837e-06 + 6 109.47 0.000480311 +---------------- Step 250000 ----- CPU = 824.3445 (sec) ---------------- +TotEng = -3436.3868 KinEng = 638.4127 Temp = 294.7352 +PotEng = -4074.7995 E_bond = 0.5978 E_angle = 3.4949 +E_dihed = 0.4266 E_impro = 0.0000 E_vdwl = 786.0349 +E_coul = 14659.6795 E_long = -19525.0332 Press = -176.7309 +Volume = 10898.9780 +SHAKE stats (type/ave/delta) on step 255000 + 2 1.09002 2.42748e-06 + 4 0.945016 0 + 5 1.00002 1.23731e-05 + 6 109.47 0.00104868 +---------------- Step 255000 ----- CPU = 839.4003 (sec) ---------------- +TotEng = -3389.6377 KinEng = 638.0668 Temp = 294.5755 +PotEng = -4027.7045 E_bond = 0.1888 E_angle = 3.6900 +E_dihed = 0.3333 E_impro = 0.0000 E_vdwl = 780.1556 +E_coul = 14712.3687 E_long = -19524.4409 Press = 356.4881 +Volume = 10886.4216 +SHAKE stats (type/ave/delta) on step 260000 + 2 1.08993 8.70408e-07 + 4 0.944942 0 + 5 0.999939 6.09646e-06 + 6 109.47 0.000577888 +---------------- Step 260000 ----- CPU = 854.5087 (sec) ---------------- +TotEng = -3335.3106 KinEng = 643.4979 Temp = 297.0828 +PotEng = -3978.8084 E_bond = 0.5529 E_angle = 2.9941 +E_dihed = 1.0749 E_impro = 0.0000 E_vdwl = 743.9535 +E_coul = 14796.8598 E_long = -19524.2436 Press = -145.7478 +Volume = 11126.1377 +SHAKE stats (type/ave/delta) on step 265000 + 2 1.08996 4.23123e-06 + 4 0.944962 0 + 5 0.999961 7.18721e-06 + 6 109.47 0.000602108 +---------------- Step 265000 ----- CPU = 869.5173 (sec) ---------------- +TotEng = -3360.1289 KinEng = 665.0772 Temp = 307.0454 +PotEng = -4025.2061 E_bond = 0.0256 E_angle = 6.9487 +E_dihed = 1.2772 E_impro = 0.0000 E_vdwl = 756.0303 +E_coul = 14735.7374 E_long = -19525.2253 Press = 207.1733 +Volume = 10698.3774 +SHAKE stats (type/ave/delta) on step 270000 + 2 1.08996 9.33775e-07 + 4 0.944964 0 + 5 0.999963 5.86792e-06 + 6 109.47 0.000542276 +---------------- Step 270000 ----- CPU = 884.5938 (sec) ---------------- +TotEng = -3389.6148 KinEng = 650.0483 Temp = 300.1070 +PotEng = -4039.6631 E_bond = 1.6729 E_angle = 3.4571 +E_dihed = 0.3670 E_impro = 0.0000 E_vdwl = 767.2635 +E_coul = 14716.0307 E_long = -19528.4542 Press = 78.7211 +Volume = 10831.2530 +SHAKE stats (type/ave/delta) on step 275000 + 2 1.08998 1.21502e-06 + 4 0.94498 0 + 5 0.99998 5.43225e-06 + 6 109.47 0.000488216 +---------------- Step 275000 ----- CPU = 900.0302 (sec) ---------------- +TotEng = -3394.0824 KinEng = 616.5305 Temp = 284.6328 +PotEng = -4010.6129 E_bond = 2.0514 E_angle = 5.0389 +E_dihed = 1.0448 E_impro = 0.0000 E_vdwl = 821.2440 +E_coul = 14684.5381 E_long = -19524.5301 Press = 1093.5920 +Volume = 10821.5582 +SHAKE stats (type/ave/delta) on step 280000 + 2 1.09007 3.5088e-06 + 4 0.945062 0 + 5 1.00007 1.01647e-05 + 6 109.47 0.0010647 +---------------- Step 280000 ----- CPU = 917.0587 (sec) ---------------- +TotEng = -3375.2678 KinEng = 653.1684 Temp = 301.5474 +PotEng = -4028.4362 E_bond = 2.7524 E_angle = 2.6301 +E_dihed = 0.1490 E_impro = 0.0000 E_vdwl = 775.7157 +E_coul = 14713.3870 E_long = -19523.0705 Press = 342.7850 +Volume = 10929.6561 +SHAKE stats (type/ave/delta) on step 285000 + 2 1.09001 3.75429e-07 + 4 0.945011 0 + 5 1.00001 4.50484e-06 + 6 109.47 0.000396044 +---------------- Step 285000 ----- CPU = 933.9739 (sec) ---------------- +TotEng = -3408.8098 KinEng = 661.1397 Temp = 305.2275 +PotEng = -4069.9495 E_bond = 0.9963 E_angle = 4.2031 +E_dihed = 0.2632 E_impro = 0.0000 E_vdwl = 799.4136 +E_coul = 14649.1413 E_long = -19523.9671 Press = 655.1483 +Volume = 10766.6125 +SHAKE stats (type/ave/delta) on step 290000 + 2 1.08998 6.60152e-07 + 4 0.944986 0 + 5 0.999986 6.494e-06 + 6 109.47 0.000476754 +---------------- Step 290000 ----- CPU = 951.0400 (sec) ---------------- +TotEng = -3410.9642 KinEng = 651.2527 Temp = 300.6630 +PotEng = -4062.2170 E_bond = 0.8963 E_angle = 2.8522 +E_dihed = 0.1487 E_impro = 0.0000 E_vdwl = 854.7344 +E_coul = 14604.3700 E_long = -19525.2185 Press = 1500.3793 +Volume = 10844.0352 +SHAKE stats (type/ave/delta) on step 295000 + 2 1.09012 1.54783e-06 + 4 0.945103 0 + 5 1.00011 7.97141e-06 + 6 109.47 0.000742281 +---------------- Step 295000 ----- CPU = 968.0320 (sec) ---------------- +TotEng = -3420.8532 KinEng = 628.5194 Temp = 290.1678 +PotEng = -4049.3726 E_bond = 1.6446 E_angle = 6.2436 +E_dihed = 1.1014 E_impro = 0.0000 E_vdwl = 750.8954 +E_coul = 14715.8641 E_long = -19525.1217 Press = -715.5355 +Volume = 10959.0091 +SHAKE stats (type/ave/delta) on step 300000 + 2 1.09014 8.28925e-07 + 4 0.945117 0 + 5 1.00013 6.23536e-06 + 6 109.47 0.000594452 +---------------- Step 300000 ----- CPU = 985.3121 (sec) ---------------- +TotEng = -3458.5060 KinEng = 647.3965 Temp = 298.8827 +PotEng = -4105.9025 E_bond = 0.1001 E_angle = 3.1087 +E_dihed = 0.1089 E_impro = 0.0000 E_vdwl = 798.7935 +E_coul = 14616.1185 E_long = -19524.1321 Press = 258.9949 +Volume = 10681.2971 +SHAKE stats (type/ave/delta) on step 305000 + 2 1.09002 1.4037e-06 + 4 0.945019 0 + 5 1.00002 9.31735e-06 + 6 109.47 0.000874676 +---------------- Step 305000 ----- CPU = 1002.3824 (sec) ---------------- +TotEng = -3315.8742 KinEng = 668.6112 Temp = 308.6769 +PotEng = -3984.4854 E_bond = 1.0857 E_angle = 2.0002 +E_dihed = 0.8378 E_impro = 0.0000 E_vdwl = 742.0435 +E_coul = 14789.9785 E_long = -19520.4311 Press = 201.0702 +Volume = 10840.8021 +SHAKE stats (type/ave/delta) on step 310000 + 2 1.08989 1.97669e-06 + 4 0.944905 0 + 5 0.9999 8.37803e-06 + 6 109.47 0.000627545 +---------------- Step 310000 ----- CPU = 1019.3798 (sec) ---------------- +TotEng = -3372.3630 KinEng = 638.1082 Temp = 294.5946 +PotEng = -4010.4712 E_bond = 0.0826 E_angle = 3.0292 +E_dihed = 1.1963 E_impro = 0.0000 E_vdwl = 762.8949 +E_coul = 14747.2604 E_long = -19524.9346 Press = 212.2050 +Volume = 10853.4020 +SHAKE stats (type/ave/delta) on step 315000 + 2 1.08996 7.65503e-07 + 4 0.944964 0 + 5 0.999963 3.64463e-06 + 6 109.47 0.000396119 +---------------- Step 315000 ----- CPU = 1036.4644 (sec) ---------------- +TotEng = -3385.7391 KinEng = 661.5980 Temp = 305.4391 +PotEng = -4047.3371 E_bond = 0.2537 E_angle = 3.4515 +E_dihed = 0.9821 E_impro = 0.0000 E_vdwl = 753.9224 +E_coul = 14720.0717 E_long = -19526.0184 Press = -440.2506 +Volume = 10895.6213 +SHAKE stats (type/ave/delta) on step 320000 + 2 1.09008 7.50694e-07 + 4 0.94507 0 + 5 1.00008 6.73489e-06 + 6 109.47 0.000525186 +---------------- Step 320000 ----- CPU = 1053.8310 (sec) ---------------- +TotEng = -3401.0514 KinEng = 660.4270 Temp = 304.8985 +PotEng = -4061.4784 E_bond = 0.8991 E_angle = 3.7158 +E_dihed = 0.2499 E_impro = 0.0000 E_vdwl = 818.4545 +E_coul = 14640.7445 E_long = -19525.5421 Press = 663.0706 +Volume = 11007.5899 +SHAKE stats (type/ave/delta) on step 325000 + 2 1.09008 5.53606e-07 + 4 0.945072 0 + 5 1.00008 5.40471e-06 + 6 109.47 0.000468089 +---------------- Step 325000 ----- CPU = 1071.2632 (sec) ---------------- +TotEng = -3374.9945 KinEng = 614.0168 Temp = 283.4723 +PotEng = -3989.0112 E_bond = 0.0395 E_angle = 7.4693 +E_dihed = 0.5965 E_impro = 0.0000 E_vdwl = 781.6853 +E_coul = 14746.9011 E_long = -19525.7029 Press = 165.3373 +Volume = 11108.8193 +SHAKE stats (type/ave/delta) on step 330000 + 2 1.09003 1.91812e-07 + 4 0.945029 0 + 5 1.00003 4.84014e-06 + 6 109.47 0.000340902 +---------------- Step 330000 ----- CPU = 1088.4067 (sec) ---------------- +TotEng = -3394.2631 KinEng = 660.7362 Temp = 305.0412 +PotEng = -4054.9992 E_bond = 0.1397 E_angle = 5.6122 +E_dihed = 1.3431 E_impro = 0.0000 E_vdwl = 759.8662 +E_coul = 14704.7107 E_long = -19526.6711 Press = 101.3962 +Volume = 10695.6199 +SHAKE stats (type/ave/delta) on step 335000 + 2 1.0899 1.52466e-06 4 0.944909 0 - 5 0.999905 3.63539e-06 - 6 109.47 0.00038903 ----------------- Step 2405000 ----- CPU = 6748.2518 (sec) ---------------- -TotEng = -3353.4470 KinEng = 684.0269 Temp = 315.7938 -PotEng = -4037.4740 E_bond = 1.6295 E_angle = 3.4542 -E_dihed = 0.6927 E_impro = 0.0000 E_vdwl = 749.7269 -E_coul = 14692.4813 E_long = -19485.4586 Press = -237.8796 -Volume = 10891.0265 -SHAKE stats (type/ave/delta) on step 2410000 - 2 1.08994 4.19261e-06 - 4 0.944948 0 - 5 0.999945 1.2484e-05 - 6 109.47 0.000956101 ----------------- Step 2410000 ----- CPU = 6763.3214 (sec) ---------------- -TotEng = -3437.2446 KinEng = 641.2833 Temp = 296.0605 -PotEng = -4078.5279 E_bond = 0.1607 E_angle = 2.3989 -E_dihed = 1.3652 E_impro = 0.0000 E_vdwl = 826.8247 -E_coul = 14574.4957 E_long = -19483.7730 Press = 984.9078 -Volume = 10779.9805 -SHAKE stats (type/ave/delta) on step 2415000 - 2 1.08993 1.56638e-06 - 4 0.944939 0 - 5 0.999936 5.52866e-06 - 6 109.47 0.000704967 ----------------- Step 2415000 ----- CPU = 6777.9514 (sec) ---------------- -TotEng = -3327.4874 KinEng = 678.9532 Temp = 313.4514 -PotEng = -4006.4406 E_bond = 0.0431 E_angle = 5.6795 -E_dihed = 0.3460 E_impro = 0.0000 E_vdwl = 759.5049 -E_coul = 14712.0399 E_long = -19484.0540 Press = 70.9060 -Volume = 10966.5300 -SHAKE stats (type/ave/delta) on step 2420000 - 2 1.08995 2.29187e-06 - 4 0.944954 0 - 5 0.999951 6.98316e-06 - 6 109.47 0.000558646 ----------------- Step 2420000 ----- CPU = 6792.4712 (sec) ---------------- -TotEng = -3322.2666 KinEng = 646.7540 Temp = 298.5861 -PotEng = -3969.0206 E_bond = 0.2936 E_angle = 3.6174 -E_dihed = 0.8189 E_impro = 0.0000 E_vdwl = 745.6929 -E_coul = 14765.1879 E_long = -19484.6313 Press = -109.1082 -Volume = 11184.9306 -SHAKE stats (type/ave/delta) on step 2425000 - 2 1.08991 1.91223e-06 - 4 0.944923 0 - 5 0.99992 1.11809e-05 - 6 109.47 0.000943881 ----------------- Step 2425000 ----- CPU = 6806.7619 (sec) ---------------- -TotEng = -3440.2546 KinEng = 626.1275 Temp = 289.0635 -PotEng = -4066.3820 E_bond = 0.2189 E_angle = 2.6835 -E_dihed = 0.4045 E_impro = 0.0000 E_vdwl = 862.7313 -E_coul = 14549.0898 E_long = -19481.5100 Press = 1886.3263 -Volume = 10736.9194 -SHAKE stats (type/ave/delta) on step 2430000 - 2 1.09007 2.0512e-07 - 4 0.945065 0 - 5 1.00007 5.31731e-06 - 6 109.47 0.000445599 ----------------- Step 2430000 ----- CPU = 6820.6851 (sec) ---------------- -TotEng = -3352.1774 KinEng = 647.7598 Temp = 299.0504 -PotEng = -3999.9372 E_bond = 0.1356 E_angle = 1.9195 -E_dihed = 0.6251 E_impro = 0.0000 E_vdwl = 805.1972 -E_coul = 14675.0491 E_long = -19482.8638 Press = 1200.4923 -Volume = 10890.0799 -SHAKE stats (type/ave/delta) on step 2435000 - 2 1.09002 7.86978e-07 - 4 0.94502 0 - 5 1.00002 4.86302e-06 - 6 109.47 0.00043486 ----------------- Step 2435000 ----- CPU = 6834.6930 (sec) ---------------- -TotEng = -3419.4873 KinEng = 635.6740 Temp = 293.4708 -PotEng = -4055.1614 E_bond = 0.0286 E_angle = 2.5134 -E_dihed = 0.4919 E_impro = 0.0000 E_vdwl = 776.0908 -E_coul = 14653.7577 E_long = -19488.0438 Press = 0.2586 -Volume = 10884.2338 -SHAKE stats (type/ave/delta) on step 2440000 - 2 1.08989 7.43902e-07 - 4 0.944906 0 - 5 0.999901 5.39622e-06 - 6 109.47 0.000470893 ----------------- Step 2440000 ----- CPU = 6848.5790 (sec) ---------------- -TotEng = -3308.2462 KinEng = 676.8419 Temp = 312.4767 -PotEng = -3985.0881 E_bond = 0.1584 E_angle = 5.1211 -E_dihed = 0.3436 E_impro = 0.0000 E_vdwl = 730.5518 -E_coul = 14763.9829 E_long = -19485.2458 Press = 40.5687 -Volume = 10881.8609 -SHAKE stats (type/ave/delta) on step 2445000 - 2 1.0899 2.58221e-07 - 4 0.944911 0 - 5 0.999907 3.93329e-06 - 6 109.47 0.000363002 ----------------- Step 2445000 ----- CPU = 6862.4522 (sec) ---------------- -TotEng = -3392.0904 KinEng = 634.4410 Temp = 292.9016 -PotEng = -4026.5314 E_bond = 0.6303 E_angle = 5.2775 -E_dihed = 0.1580 E_impro = 0.0000 E_vdwl = 775.4544 -E_coul = 14677.6556 E_long = -19485.7071 Press = -78.9312 -Volume = 11060.4749 -SHAKE stats (type/ave/delta) on step 2450000 - 2 1.08991 2.95185e-06 - 4 0.944928 0 - 5 0.999923 7.73993e-06 - 6 109.47 0.000677305 ----------------- Step 2450000 ----- CPU = 6876.1939 (sec) ---------------- -TotEng = -3433.4046 KinEng = 614.8202 Temp = 283.8433 -PotEng = -4048.2248 E_bond = 0.8868 E_angle = 5.8969 -E_dihed = 0.6744 E_impro = 0.0000 E_vdwl = 844.1935 -E_coul = 14586.1895 E_long = -19486.0659 Press = 1334.5432 -Volume = 10749.0758 -SHAKE stats (type/ave/delta) on step 2455000 - 2 1.08992 3.07306e-06 + 5 0.999905 4.3372e-06 + 6 109.47 0.000531076 +---------------- Step 335000 ----- CPU = 1105.8140 (sec) ---------------- +TotEng = -3350.3404 KinEng = 657.0600 Temp = 303.3440 +PotEng = -4007.4004 E_bond = 0.2534 E_angle = 1.1779 +E_dihed = 3.7944 E_impro = 0.0000 E_vdwl = 797.0058 +E_coul = 14715.0371 E_long = -19524.6690 Press = 566.8058 +Volume = 11139.1792 +SHAKE stats (type/ave/delta) on step 340000 + 2 1.08998 2.3296e-06 + 4 0.944986 0 + 5 0.999986 6.5766e-06 + 6 109.47 0.000672176 +---------------- Step 340000 ----- CPU = 1123.1132 (sec) ---------------- +TotEng = -3396.1034 KinEng = 656.5946 Temp = 303.1292 +PotEng = -4052.6980 E_bond = 2.2197 E_angle = 2.7377 +E_dihed = 0.5413 E_impro = 0.0000 E_vdwl = 789.9139 +E_coul = 14675.4450 E_long = -19523.5555 Press = 575.4243 +Volume = 10905.0795 +SHAKE stats (type/ave/delta) on step 345000 + 2 1.09001 3.91209e-07 + 4 0.945005 0 + 5 1.00001 5.23309e-06 + 6 109.47 0.000541478 +---------------- Step 345000 ----- CPU = 1140.4575 (sec) ---------------- +TotEng = -3389.2901 KinEng = 653.8130 Temp = 301.8450 +PotEng = -4043.1032 E_bond = 1.3153 E_angle = 2.8867 +E_dihed = 0.1857 E_impro = 0.0000 E_vdwl = 830.5153 +E_coul = 14647.5254 E_long = -19525.5315 Press = 1340.6856 +Volume = 10859.8099 +SHAKE stats (type/ave/delta) on step 350000 + 2 1.08999 4.12366e-06 + 4 0.944987 0 + 5 0.999987 1.33567e-05 + 6 109.47 0.00180333 +---------------- Step 350000 ----- CPU = 1157.8290 (sec) ---------------- +TotEng = -3358.0203 KinEng = 638.0409 Temp = 294.5635 +PotEng = -3996.0612 E_bond = 0.2005 E_angle = 3.7662 +E_dihed = 1.6394 E_impro = 0.0000 E_vdwl = 794.1154 +E_coul = 14728.4209 E_long = -19524.2035 Press = 862.3975 +Volume = 10861.4145 +SHAKE stats (type/ave/delta) on step 355000 + 2 1.08985 4.97865e-06 + 4 0.944873 0 + 5 0.999867 8.55247e-06 + 6 109.47 0.000812995 +---------------- Step 355000 ----- CPU = 1174.7983 (sec) ---------------- +TotEng = -3400.7895 KinEng = 645.2788 Temp = 297.9051 +PotEng = -4046.0683 E_bond = 1.7732 E_angle = 2.8910 +E_dihed = 0.3361 E_impro = 0.0000 E_vdwl = 815.8316 +E_coul = 14655.4790 E_long = -19522.3793 Press = 508.0470 +Volume = 11002.0132 +SHAKE stats (type/ave/delta) on step 360000 + 2 1.09003 1.2677e-06 + 4 0.945027 0 + 5 1.00003 3.54576e-06 + 6 109.47 0.000381191 +---------------- Step 360000 ----- CPU = 1191.8724 (sec) ---------------- +TotEng = -3364.7046 KinEng = 644.4080 Temp = 297.5030 +PotEng = -4009.1126 E_bond = 0.1562 E_angle = 5.6545 +E_dihed = 0.3922 E_impro = 0.0000 E_vdwl = 751.0579 +E_coul = 14758.1044 E_long = -19524.4777 Press = -66.1039 +Volume = 10890.6232 +SHAKE stats (type/ave/delta) on step 365000 + 2 1.09011 1.53932e-06 + 4 0.945093 0 + 5 1.0001 6.53976e-06 + 6 109.47 0.000620583 +---------------- Step 365000 ----- CPU = 1208.9354 (sec) ---------------- +TotEng = -3374.1005 KinEng = 665.6413 Temp = 307.3058 +PotEng = -4039.7418 E_bond = 2.4683 E_angle = 5.9103 +E_dihed = 0.2360 E_impro = 0.0000 E_vdwl = 840.2634 +E_coul = 14633.9733 E_long = -19522.5930 Press = 1058.5462 +Volume = 11054.9992 +SHAKE stats (type/ave/delta) on step 370000 + 2 1.09001 7.85954e-07 + 4 0.945007 0 + 5 1.00001 5.65626e-06 + 6 109.47 0.000720764 +---------------- Step 370000 ----- CPU = 1226.1804 (sec) ---------------- +TotEng = -3457.9433 KinEng = 614.3117 Temp = 283.6085 +PotEng = -4072.2550 E_bond = 0.6714 E_angle = 3.7390 +E_dihed = 0.7909 E_impro = 0.0000 E_vdwl = 776.7063 +E_coul = 14664.8205 E_long = -19518.9831 Press = -569.0736 +Volume = 10973.8529 +SHAKE stats (type/ave/delta) on step 375000 + 2 1.08995 6.35202e-07 + 4 0.944956 0 + 5 0.999955 4.83314e-06 + 6 109.47 0.000489793 +---------------- Step 375000 ----- CPU = 1243.3345 (sec) ---------------- +TotEng = -3400.9387 KinEng = 666.8594 Temp = 307.8681 +PotEng = -4067.7981 E_bond = 0.4734 E_angle = 3.8153 +E_dihed = 3.1182 E_impro = 0.0000 E_vdwl = 847.7864 +E_coul = 14603.8701 E_long = -19526.8614 Press = 1021.3188 +Volume = 11120.4803 +SHAKE stats (type/ave/delta) on step 380000 + 2 1.08992 1.19737e-06 4 0.944931 0 - 5 0.999928 5.40296e-06 - 6 109.47 0.000607351 ----------------- Step 2455000 ----- CPU = 6889.9127 (sec) ---------------- -TotEng = -3425.9603 KinEng = 614.6459 Temp = 283.7628 -PotEng = -4040.6063 E_bond = 0.0369 E_angle = 4.6499 -E_dihed = 0.7039 E_impro = 0.0000 E_vdwl = 809.2778 -E_coul = 14630.1601 E_long = -19485.4348 Press = 615.4981 -Volume = 10874.3865 -SHAKE stats (type/ave/delta) on step 2460000 - 2 1.08991 1.27054e-06 + 5 0.999928 4.35719e-06 + 6 109.47 0.000543346 +---------------- Step 380000 ----- CPU = 1258.7443 (sec) ---------------- +TotEng = -3396.1025 KinEng = 654.0505 Temp = 301.9547 +PotEng = -4050.1530 E_bond = 0.4436 E_angle = 4.1508 +E_dihed = 0.9697 E_impro = 0.0000 E_vdwl = 813.5728 +E_coul = 14653.3188 E_long = -19522.6087 Press = 782.4612 +Volume = 10867.8760 +SHAKE stats (type/ave/delta) on step 385000 + 2 1.08998 3.76999e-07 + 4 0.944982 0 + 5 0.999981 4.78201e-06 + 6 109.47 0.00042623 +---------------- Step 385000 ----- CPU = 1274.1500 (sec) ---------------- +TotEng = -3385.3844 KinEng = 658.0257 Temp = 303.7899 +PotEng = -4043.4101 E_bond = 0.4190 E_angle = 3.2068 +E_dihed = 0.6781 E_impro = 0.0000 E_vdwl = 741.1491 +E_coul = 14735.7197 E_long = -19524.5827 Press = -674.6062 +Volume = 11007.1962 +SHAKE stats (type/ave/delta) on step 390000 + 2 1.08997 3.1716e-07 + 4 0.944972 0 + 5 0.999971 3.89273e-06 + 6 109.47 0.000455018 +---------------- Step 390000 ----- CPU = 1289.3729 (sec) ---------------- +TotEng = -3337.9827 KinEng = 669.7354 Temp = 309.1959 +PotEng = -4007.7181 E_bond = 4.5357 E_angle = 2.5775 +E_dihed = 0.2029 E_impro = 0.0000 E_vdwl = 707.8490 +E_coul = 14799.8807 E_long = -19522.7640 Press = -1691.5155 +Volume = 11368.8605 +SHAKE stats (type/ave/delta) on step 395000 + 2 1.08989 5.77479e-07 + 4 0.944907 0 + 5 0.9999 5.45326e-06 + 6 109.47 0.000480698 +---------------- Step 395000 ----- CPU = 1304.4150 (sec) ---------------- +TotEng = -3381.0268 KinEng = 644.5147 Temp = 297.5523 +PotEng = -4025.5415 E_bond = 1.0958 E_angle = 2.1326 +E_dihed = 1.2384 E_impro = 0.0000 E_vdwl = 753.4816 +E_coul = 14740.7629 E_long = -19524.2528 Press = 170.9164 +Volume = 10751.2667 +SHAKE stats (type/ave/delta) on step 400000 + 2 1.08991 1.80739e-06 4 0.944919 0 - 5 0.999915 4.49058e-06 - 6 109.47 0.000429304 ----------------- Step 2460000 ----- CPU = 6903.8750 (sec) ---------------- -TotEng = -3342.0577 KinEng = 677.8938 Temp = 312.9624 -PotEng = -4019.9515 E_bond = 0.1964 E_angle = 3.8735 -E_dihed = 0.2322 E_impro = 0.0000 E_vdwl = 741.5646 -E_coul = 14716.5725 E_long = -19482.3907 Press = -332.0942 -Volume = 10938.8036 -SHAKE stats (type/ave/delta) on step 2465000 - 2 1.08994 3.97223e-07 - 4 0.944951 0 - 5 0.999949 7.57576e-06 - 6 109.47 0.000687162 ----------------- Step 2465000 ----- CPU = 6918.0319 (sec) ---------------- -TotEng = -3424.8504 KinEng = 652.9515 Temp = 301.4473 -PotEng = -4077.8019 E_bond = 1.0423 E_angle = 3.7545 -E_dihed = 0.5372 E_impro = 0.0000 E_vdwl = 806.4125 -E_coul = 14596.9780 E_long = -19486.5263 Press = 825.5795 -Volume = 10810.6176 -SHAKE stats (type/ave/delta) on step 2470000 - 2 1.09009 1.17739e-06 - 4 0.945075 0 - 5 1.00008 4.20716e-06 - 6 109.47 0.000400251 ----------------- Step 2470000 ----- CPU = 6931.9027 (sec) ---------------- -TotEng = -3311.9604 KinEng = 675.2746 Temp = 311.7532 -PotEng = -3987.2350 E_bond = 0.1852 E_angle = 3.2237 -E_dihed = 0.3783 E_impro = 0.0000 E_vdwl = 757.1068 -E_coul = 14736.4106 E_long = -19484.5397 Press = 348.6255 -Volume = 10962.7162 -SHAKE stats (type/ave/delta) on step 2475000 - 2 1.08988 2.28592e-06 - 4 0.944896 0 - 5 0.999889 6.74812e-06 - 6 109.47 0.000803372 ----------------- Step 2475000 ----- CPU = 6945.7034 (sec) ---------------- -TotEng = -3385.9712 KinEng = 637.2841 Temp = 294.2141 -PotEng = -4023.2553 E_bond = 0.4104 E_angle = 2.4334 -E_dihed = 0.3723 E_impro = 0.0000 E_vdwl = 711.7099 -E_coul = 14744.5109 E_long = -19482.6921 Press = -1042.6465 -Volume = 10906.0851 -SHAKE stats (type/ave/delta) on step 2480000 - 2 1.09001 3.6837e-07 - 4 0.945008 0 - 5 1.00001 4.99075e-06 - 6 109.47 0.000396302 ----------------- Step 2480000 ----- CPU = 6959.8493 (sec) ---------------- -TotEng = -3378.2949 KinEng = 636.8213 Temp = 294.0005 -PotEng = -4015.1162 E_bond = 0.4109 E_angle = 4.9180 -E_dihed = 0.7060 E_impro = 0.0000 E_vdwl = 746.0385 -E_coul = 14717.2289 E_long = -19484.4186 Press = -111.8875 -Volume = 10851.2401 -SHAKE stats (type/ave/delta) on step 2485000 - 2 1.09 8.9547e-07 - 4 0.945002 0 - 5 1 7.11675e-06 - 6 109.47 0.000697673 ----------------- Step 2485000 ----- CPU = 6973.5592 (sec) ---------------- -TotEng = -3401.0606 KinEng = 655.4622 Temp = 302.6064 -PotEng = -4056.5228 E_bond = 0.1243 E_angle = 3.4724 -E_dihed = 0.8521 E_impro = 0.0000 E_vdwl = 786.2014 -E_coul = 14638.3584 E_long = -19485.5315 Press = -22.0551 -Volume = 11033.7608 -SHAKE stats (type/ave/delta) on step 2490000 - 2 1.09005 1.58932e-06 + 5 0.999915 7.62658e-06 + 6 109.47 0.0006159 +---------------- Step 400000 ----- CPU = 1319.3375 (sec) ---------------- +TotEng = -3341.4244 KinEng = 659.8895 Temp = 304.6503 +PotEng = -4001.3139 E_bond = 0.6876 E_angle = 5.2884 +E_dihed = 0.0939 E_impro = 0.0000 E_vdwl = 714.5154 +E_coul = 14799.4326 E_long = -19521.3318 Press = -1046.0972 +Volume = 11015.2172 +SHAKE stats (type/ave/delta) on step 405000 + 2 1.09006 1.60026e-06 + 4 0.945052 0 + 5 1.00006 4.76107e-06 + 6 109.47 0.000425771 +---------------- Step 405000 ----- CPU = 1335.8011 (sec) ---------------- +TotEng = -3287.0280 KinEng = 653.4161 Temp = 301.6618 +PotEng = -3940.4442 E_bond = 0.5876 E_angle = 3.7802 +E_dihed = 0.0252 E_impro = 0.0000 E_vdwl = 730.2816 +E_coul = 14845.9596 E_long = -19521.0785 Press = -233.2719 +Volume = 11041.7228 +SHAKE stats (type/ave/delta) on step 410000 + 2 1.08992 2.24393e-06 + 4 0.944929 0 + 5 0.999925 7.79285e-06 + 6 109.47 0.000542957 +---------------- Step 410000 ----- CPU = 1352.0268 (sec) ---------------- +TotEng = -3343.8564 KinEng = 680.5934 Temp = 314.2087 +PotEng = -4024.4497 E_bond = 0.1067 E_angle = 2.0996 +E_dihed = 0.1673 E_impro = 0.0000 E_vdwl = 826.7883 +E_coul = 14667.2260 E_long = -19520.8377 Press = 1385.0894 +Volume = 10817.6505 +SHAKE stats (type/ave/delta) on step 415000 + 2 1.08999 5.23042e-07 + 4 0.94499 0 + 5 0.99999 5.34202e-06 + 6 109.47 0.00042026 +---------------- Step 415000 ----- CPU = 1368.9173 (sec) ---------------- +TotEng = -3371.1595 KinEng = 666.0480 Temp = 307.4935 +PotEng = -4037.2075 E_bond = 1.0189 E_angle = 2.9733 +E_dihed = 0.3542 E_impro = 0.0000 E_vdwl = 803.3436 +E_coul = 14680.6231 E_long = -19525.5207 Press = 609.0351 +Volume = 10964.4967 +SHAKE stats (type/ave/delta) on step 420000 + 2 1.08995 6.06822e-07 + 4 0.944957 0 + 5 0.999956 5.60492e-06 + 6 109.47 0.000499585 +---------------- Step 420000 ----- CPU = 1385.4254 (sec) ---------------- +TotEng = -3342.6701 KinEng = 662.1957 Temp = 305.7150 +PotEng = -4004.8657 E_bond = 1.6467 E_angle = 2.5987 +E_dihed = 1.1463 E_impro = 0.0000 E_vdwl = 770.1435 +E_coul = 14743.0877 E_long = -19523.4886 Press = 662.7588 +Volume = 10813.6058 +SHAKE stats (type/ave/delta) on step 425000 + 2 1.09001 1.06731e-06 + 4 0.945006 6.66134e-16 + 5 1.00001 5.73519e-06 + 6 109.47 0.000436467 +---------------- Step 425000 ----- CPU = 1402.0412 (sec) ---------------- +TotEng = -3390.2382 KinEng = 622.1198 Temp = 287.2133 +PotEng = -4012.3580 E_bond = 0.2718 E_angle = 3.5510 +E_dihed = 0.1512 E_impro = 0.0000 E_vdwl = 741.6027 +E_coul = 14765.9406 E_long = -19523.8753 Press = -397.8047 +Volume = 10895.9889 +SHAKE stats (type/ave/delta) on step 430000 + 2 1.08991 5.78176e-07 + 4 0.944923 0 + 5 0.999919 4.33668e-06 + 6 109.47 0.000456808 +---------------- Step 430000 ----- CPU = 1418.5571 (sec) ---------------- +TotEng = -3393.3257 KinEng = 623.1686 Temp = 287.6974 +PotEng = -4016.4943 E_bond = 0.0060 E_angle = 4.2521 +E_dihed = 1.0972 E_impro = 0.0000 E_vdwl = 754.9174 +E_coul = 14746.1825 E_long = -19522.9496 Press = -51.1085 +Volume = 10880.4527 +SHAKE stats (type/ave/delta) on step 435000 + 2 1.08999 9.29352e-07 + 4 0.944989 0 + 5 0.99999 4.32397e-06 + 6 109.47 0.000454042 +---------------- Step 435000 ----- CPU = 1435.1253 (sec) ---------------- +TotEng = -3347.3481 KinEng = 652.1489 Temp = 301.0767 +PotEng = -3999.4969 E_bond = 1.0698 E_angle = 3.3082 +E_dihed = 1.1117 E_impro = 0.0000 E_vdwl = 781.8085 +E_coul = 14737.4645 E_long = -19524.2597 Press = 545.6903 +Volume = 10808.3791 +SHAKE stats (type/ave/delta) on step 440000 + 2 1.08999 9.15212e-07 + 4 0.944993 0 + 5 0.999994 8.61666e-06 + 6 109.47 0.000549382 +---------------- Step 440000 ----- CPU = 1451.8081 (sec) ---------------- +TotEng = -3370.0299 KinEng = 650.4285 Temp = 300.2825 +PotEng = -4020.4584 E_bond = 1.1808 E_angle = 3.9673 +E_dihed = 2.7690 E_impro = 0.0000 E_vdwl = 753.1585 +E_coul = 14740.6407 E_long = -19522.1747 Press = -175.5310 +Volume = 10997.6450 +SHAKE stats (type/ave/delta) on step 445000 + 2 1.0899 4.92689e-08 + 4 0.944912 0 + 5 0.999907 4.42843e-06 + 6 109.47 0.000350105 +---------------- Step 445000 ----- CPU = 1468.6414 (sec) ---------------- +TotEng = -3431.4568 KinEng = 637.3101 Temp = 294.2262 +PotEng = -4068.7670 E_bond = 0.5773 E_angle = 4.6647 +E_dihed = 0.5318 E_impro = 0.0000 E_vdwl = 842.7847 +E_coul = 14609.6143 E_long = -19526.9397 Press = 896.6420 +Volume = 10913.2081 +SHAKE stats (type/ave/delta) on step 450000 + 2 1.09001 2.71028e-06 + 4 0.945004 0 + 5 1.00001 7.33031e-06 + 6 109.47 0.000592013 +---------------- Step 450000 ----- CPU = 1485.5911 (sec) ---------------- +TotEng = -3357.8457 KinEng = 672.7443 Temp = 310.5850 +PotEng = -4030.5900 E_bond = 0.5015 E_angle = 5.6604 +E_dihed = 0.8723 E_impro = 0.0000 E_vdwl = 724.2378 +E_coul = 14762.9363 E_long = -19524.7983 Press = -438.5461 +Volume = 10701.3685 +SHAKE stats (type/ave/delta) on step 455000 + 2 1.09009 8.88855e-07 + 4 0.945074 0 + 5 1.00008 5.59272e-06 + 6 109.47 0.000482408 +---------------- Step 455000 ----- CPU = 1502.1922 (sec) ---------------- +TotEng = -3417.0352 KinEng = 618.1849 Temp = 285.3966 +PotEng = -4035.2201 E_bond = 0.2009 E_angle = 4.2584 +E_dihed = 0.2602 E_impro = 0.0000 E_vdwl = 740.6779 +E_coul = 14743.4611 E_long = -19524.0786 Press = -404.5270 +Volume = 10896.3826 +SHAKE stats (type/ave/delta) on step 460000 + 2 1.08995 3.23681e-06 + 4 0.944956 0 + 5 0.999954 6.5967e-06 + 6 109.47 0.000550404 +---------------- Step 460000 ----- CPU = 1518.8475 (sec) ---------------- +TotEng = -3429.9728 KinEng = 639.4982 Temp = 295.2363 +PotEng = -4069.4711 E_bond = 0.2252 E_angle = 8.7515 +E_dihed = 1.0502 E_impro = 0.0000 E_vdwl = 741.2107 +E_coul = 14703.3123 E_long = -19524.0210 Press = -599.8092 +Volume = 10852.9270 +SHAKE stats (type/ave/delta) on step 465000 + 2 1.09001 3.26702e-07 + 4 0.945009 0 + 5 1.00001 3.98256e-06 + 6 109.47 0.000347361 +---------------- Step 465000 ----- CPU = 1535.5349 (sec) ---------------- +TotEng = -3396.1531 KinEng = 638.3398 Temp = 294.7015 +PotEng = -4034.4929 E_bond = 0.4798 E_angle = 6.5089 +E_dihed = 0.1084 E_impro = 0.0000 E_vdwl = 811.2719 +E_coul = 14672.3552 E_long = -19525.2170 Press = 965.9626 +Volume = 10801.5903 +SHAKE stats (type/ave/delta) on step 470000 + 2 1.09001 1.02709e-06 + 4 0.94501 0 + 5 1.00001 6.23374e-06 + 6 109.47 0.000556454 +---------------- Step 470000 ----- CPU = 1552.4197 (sec) ---------------- +TotEng = -3439.0759 KinEng = 631.4943 Temp = 291.5412 +PotEng = -4070.5702 E_bond = 0.1215 E_angle = 4.7027 +E_dihed = 0.3742 E_impro = 0.0000 E_vdwl = 792.3427 +E_coul = 14658.2959 E_long = -19526.4072 Press = 370.3188 +Volume = 10786.9617 +SHAKE stats (type/ave/delta) on step 475000 + 2 1.08993 1.64749e-06 + 4 0.94494 0 + 5 0.999937 6.95141e-06 + 6 109.47 0.000777176 +---------------- Step 475000 ----- CPU = 1569.0853 (sec) ---------------- +TotEng = -3370.0810 KinEng = 641.5207 Temp = 296.1700 +PotEng = -4011.6017 E_bond = 0.1605 E_angle = 4.3252 +E_dihed = 2.8585 E_impro = 0.0000 E_vdwl = 803.8742 +E_coul = 14698.9386 E_long = -19521.7586 Press = 711.0633 +Volume = 11020.9659 +SHAKE stats (type/ave/delta) on step 480000 + 2 1.09001 2.96347e-07 + 4 0.945012 0 + 5 1.00001 3.68444e-06 + 6 109.47 0.000387062 +---------------- Step 480000 ----- CPU = 1585.7367 (sec) ---------------- +TotEng = -3326.0508 KinEng = 657.2689 Temp = 303.4405 +PotEng = -3983.3197 E_bond = 0.3373 E_angle = 5.2392 +E_dihed = 0.4116 E_impro = 0.0000 E_vdwl = 741.6009 +E_coul = 14792.6470 E_long = -19523.5559 Press = -174.9075 +Volume = 10971.8890 +SHAKE stats (type/ave/delta) on step 485000 + 2 1.09003 1.52518e-06 + 4 0.945022 0 + 5 1.00002 4.95675e-06 + 6 109.47 0.000458824 +---------------- Step 485000 ----- CPU = 1602.4959 (sec) ---------------- +TotEng = -3370.9165 KinEng = 644.8641 Temp = 297.7136 +PotEng = -4015.7806 E_bond = 0.8026 E_angle = 5.3537 +E_dihed = 3.0510 E_impro = 0.0000 E_vdwl = 778.5588 +E_coul = 14719.5251 E_long = -19523.0718 Press = 417.6082 +Volume = 10877.4888 +SHAKE stats (type/ave/delta) on step 490000 + 2 1.08989 1.51165e-06 + 4 0.944906 0 + 5 0.999901 4.55963e-06 + 6 109.47 0.000464789 +---------------- Step 490000 ----- CPU = 1619.3830 (sec) ---------------- +TotEng = -3377.0790 KinEng = 644.1970 Temp = 297.4056 +PotEng = -4021.2760 E_bond = 0.0464 E_angle = 6.1495 +E_dihed = 1.1580 E_impro = 0.0000 E_vdwl = 801.7749 +E_coul = 14694.2582 E_long = -19524.6630 Press = 749.2262 +Volume = 10936.5783 +SHAKE stats (type/ave/delta) on step 495000 + 2 1.08997 6.66632e-07 + 4 0.944971 0 + 5 0.999971 4.26714e-06 + 6 109.47 0.000359576 +---------------- Step 495000 ----- CPU = 1636.5346 (sec) ---------------- +TotEng = -3330.0378 KinEng = 648.1560 Temp = 299.2334 +PotEng = -3978.1939 E_bond = 0.3641 E_angle = 4.4694 +E_dihed = 0.2110 E_impro = 0.0000 E_vdwl = 740.7256 +E_coul = 14797.6664 E_long = -19521.6304 Press = -122.9939 +Volume = 11068.0287 +SHAKE stats (type/ave/delta) on step 500000 + 2 1.09002 3.6892e-06 + 4 0.945011 0 + 5 1.00002 1.68297e-05 + 6 109.47 0.000959669 +---------------- Step 500000 ----- CPU = 1653.6499 (sec) ---------------- +TotEng = -3393.0723 KinEng = 648.4887 Temp = 299.3870 +PotEng = -4041.5610 E_bond = 0.4871 E_angle = 3.9903 +E_dihed = 0.0887 E_impro = 0.0000 E_vdwl = 759.9683 +E_coul = 14717.4403 E_long = -19523.5357 Press = -869.1048 +Volume = 11214.0144 +SHAKE stats (type/ave/delta) on step 505000 + 2 1.08998 1.27946e-06 + 4 0.944983 0 + 5 0.999983 7.92992e-06 + 6 109.47 0.000868958 +---------------- Step 505000 ----- CPU = 1669.4122 (sec) ---------------- +TotEng = -3382.3634 KinEng = 680.5425 Temp = 314.1852 +PotEng = -4062.9059 E_bond = 1.0808 E_angle = 4.2784 +E_dihed = 0.4004 E_impro = 0.0000 E_vdwl = 724.0884 +E_coul = 14735.1967 E_long = -19527.9505 Press = -871.1084 +Volume = 10886.5091 +SHAKE stats (type/ave/delta) on step 510000 + 2 1.09006 7.81721e-07 + 4 0.945051 0 + 5 1.00005 6.37118e-06 + 6 109.47 0.000622826 +---------------- Step 510000 ----- CPU = 1685.1774 (sec) ---------------- +TotEng = -3393.8284 KinEng = 632.9900 Temp = 292.2317 +PotEng = -4026.8184 E_bond = 0.7866 E_angle = 3.5353 +E_dihed = 0.3177 E_impro = 0.0000 E_vdwl = 797.6889 +E_coul = 14691.9942 E_long = -19521.1411 Press = 406.8740 +Volume = 11070.4658 +SHAKE stats (type/ave/delta) on step 515000 + 2 1.08992 1.14244e-06 + 4 0.944931 0 + 5 0.999927 5.20337e-06 + 6 109.47 0.000535923 +---------------- Step 515000 ----- CPU = 1700.9513 (sec) ---------------- +TotEng = -3407.7412 KinEng = 662.6632 Temp = 305.9309 +PotEng = -4070.4044 E_bond = 0.2972 E_angle = 5.1339 +E_dihed = 1.2970 E_impro = 0.0000 E_vdwl = 784.7618 +E_coul = 14663.5895 E_long = -19525.4838 Press = -16.6519 +Volume = 10875.8599 +SHAKE stats (type/ave/delta) on step 520000 + 2 1.0899 2.20884e-06 + 4 0.944913 0 + 5 0.999909 6.78812e-06 + 6 109.47 0.000683026 +---------------- Step 520000 ----- CPU = 1716.2659 (sec) ---------------- +TotEng = -3455.8176 KinEng = 624.6776 Temp = 288.3941 +PotEng = -4080.4953 E_bond = 0.5049 E_angle = 3.1651 +E_dihed = 0.4036 E_impro = 0.0000 E_vdwl = 784.8227 +E_coul = 14654.2418 E_long = -19523.6334 Press = -350.5367 +Volume = 10947.0154 +SHAKE stats (type/ave/delta) on step 525000 + 2 1.08995 1.47469e-06 + 4 0.944959 0 + 5 0.999957 7.67192e-06 + 6 109.47 0.000662299 +---------------- Step 525000 ----- CPU = 1732.0612 (sec) ---------------- +TotEng = -3443.7886 KinEng = 624.5098 Temp = 288.3167 +PotEng = -4068.2984 E_bond = 0.0455 E_angle = 4.5661 +E_dihed = 0.3720 E_impro = 0.0000 E_vdwl = 794.2425 +E_coul = 14658.4947 E_long = -19526.0193 Press = -192.0671 +Volume = 11074.0206 +SHAKE stats (type/ave/delta) on step 530000 + 2 1.08999 7.32769e-07 + 4 0.944988 0 + 5 0.999989 5.54523e-06 + 6 109.47 0.000441393 +---------------- Step 530000 ----- CPU = 1748.8820 (sec) ---------------- +TotEng = -3419.8957 KinEng = 620.0495 Temp = 286.2575 +PotEng = -4039.9451 E_bond = 2.3578 E_angle = 3.0514 +E_dihed = 0.8041 E_impro = 0.0000 E_vdwl = 874.6601 +E_coul = 14604.2936 E_long = -19525.1122 Press = 2316.7030 +Volume = 10809.7855 +SHAKE stats (type/ave/delta) on step 535000 + 2 1.08987 2.79455e-06 + 4 0.944888 0 + 5 0.999881 8.60595e-06 + 6 109.47 0.000728732 +---------------- Step 535000 ----- CPU = 1765.2893 (sec) ---------------- +TotEng = -3306.7571 KinEng = 677.8057 Temp = 312.9217 +PotEng = -3984.5628 E_bond = 0.0183 E_angle = 3.3556 +E_dihed = 1.3503 E_impro = 0.0000 E_vdwl = 781.2852 +E_coul = 14755.4618 E_long = -19526.0340 Press = 924.5610 +Volume = 10864.5960 +SHAKE stats (type/ave/delta) on step 540000 + 2 1.08997 4.26147e-07 + 4 0.944976 0 + 5 0.999975 6.15011e-06 + 6 109.47 0.000487554 +---------------- Step 540000 ----- CPU = 1781.4518 (sec) ---------------- +TotEng = -3374.9598 KinEng = 649.0543 Temp = 299.6481 +PotEng = -4024.0141 E_bond = 0.6901 E_angle = 3.1557 +E_dihed = 0.3464 E_impro = 0.0000 E_vdwl = 782.0326 +E_coul = 14713.7595 E_long = -19523.9984 Press = 311.4259 +Volume = 10873.6537 +SHAKE stats (type/ave/delta) on step 545000 + 2 1.09008 2.7972e-06 + 4 0.945069 0 + 5 1.00007 8.42275e-06 + 6 109.47 0.000729401 +---------------- Step 545000 ----- CPU = 1798.2041 (sec) ---------------- +TotEng = -3363.2827 KinEng = 643.8556 Temp = 297.2480 +PotEng = -4007.1383 E_bond = 0.6162 E_angle = 4.1576 +E_dihed = 1.9247 E_impro = 0.0000 E_vdwl = 777.0079 +E_coul = 14733.6089 E_long = -19524.4534 Press = 137.1874 +Volume = 11001.8032 +SHAKE stats (type/ave/delta) on step 550000 + 2 1.08981 5.80618e-07 + 4 0.944839 0 + 5 0.99983 3.9528e-06 + 6 109.47 0.000373209 +---------------- Step 550000 ----- CPU = 1815.0824 (sec) ---------------- +TotEng = -3457.9358 KinEng = 634.4982 Temp = 292.9280 +PotEng = -4092.4340 E_bond = 0.2718 E_angle = 5.1544 +E_dihed = 0.8334 E_impro = 0.0000 E_vdwl = 733.0731 +E_coul = 14693.5660 E_long = -19525.3326 Press = -1356.9833 +Volume = 11036.1128 +SHAKE stats (type/ave/delta) on step 555000 + 2 1.08993 1.83051e-06 + 4 0.944942 0 + 5 0.999939 4.04421e-06 + 6 109.47 0.000404012 +---------------- Step 555000 ----- CPU = 1831.8119 (sec) ---------------- +TotEng = -3419.3223 KinEng = 638.6669 Temp = 294.8525 +PotEng = -4057.9892 E_bond = 0.3750 E_angle = 2.8854 +E_dihed = 0.7681 E_impro = 0.0000 E_vdwl = 826.5958 +E_coul = 14636.9528 E_long = -19525.5664 Press = 1086.7927 +Volume = 10871.5024 +SHAKE stats (type/ave/delta) on step 560000 + 2 1.08998 9.19455e-07 + 4 0.944979 0 + 5 0.999979 4.12021e-06 + 6 109.47 0.000432057 +---------------- Step 560000 ----- CPU = 1848.5241 (sec) ---------------- +TotEng = -3412.1027 KinEng = 642.1783 Temp = 296.4737 +PotEng = -4054.2810 E_bond = 0.4458 E_angle = 2.0328 +E_dihed = 1.5502 E_impro = 0.0000 E_vdwl = 756.7921 +E_coul = 14710.0991 E_long = -19525.2009 Press = -25.7503 +Volume = 10669.8619 +SHAKE stats (type/ave/delta) on step 565000 + 2 1.09007 1.28648e-06 + 4 0.945058 0 + 5 1.00006 1.0484e-05 + 6 109.47 0.000888594 +---------------- Step 565000 ----- CPU = 1865.3965 (sec) ---------------- +TotEng = -3385.3111 KinEng = 636.3873 Temp = 293.8001 +PotEng = -4021.6984 E_bond = 0.6260 E_angle = 3.5896 +E_dihed = 0.5828 E_impro = 0.0000 E_vdwl = 748.9134 +E_coul = 14746.6855 E_long = -19522.0957 Press = -47.0357 +Volume = 10785.4215 +SHAKE stats (type/ave/delta) on step 570000 + 2 1.08995 8.03426e-07 + 4 0.944958 1.44329e-15 + 5 0.999956 8.12303e-06 + 6 109.47 0.000612885 +---------------- Step 570000 ----- CPU = 1881.9727 (sec) ---------------- +TotEng = -3373.4685 KinEng = 651.4872 Temp = 300.7713 +PotEng = -4024.9557 E_bond = 0.1310 E_angle = 2.3577 +E_dihed = 0.5990 E_impro = 0.0000 E_vdwl = 762.4715 +E_coul = 14735.2187 E_long = -19525.7336 Press = -428.7381 +Volume = 11129.0028 +SHAKE stats (type/ave/delta) on step 575000 + 2 1.09004 6.0499e-07 + 4 0.945037 0 + 5 1.00004 3.81811e-06 + 6 109.47 0.000461844 +---------------- Step 575000 ----- CPU = 1898.6891 (sec) ---------------- +TotEng = -3385.8465 KinEng = 656.0085 Temp = 302.8586 +PotEng = -4041.8550 E_bond = 0.1710 E_angle = 7.1030 +E_dihed = 0.4709 E_impro = 0.0000 E_vdwl = 773.4015 +E_coul = 14704.3124 E_long = -19527.3138 Press = -141.5534 +Volume = 11005.0281 +SHAKE stats (type/ave/delta) on step 580000 + 2 1.09015 1.80916e-06 + 4 0.945128 0 + 5 1.00014 6.76263e-06 + 6 109.47 0.000668751 +---------------- Step 580000 ----- CPU = 1915.3442 (sec) ---------------- +TotEng = -3406.0555 KinEng = 636.5984 Temp = 293.8976 +PotEng = -4042.6540 E_bond = 0.5673 E_angle = 5.7173 +E_dihed = 1.4719 E_impro = 0.0000 E_vdwl = 798.5427 +E_coul = 14673.3396 E_long = -19522.2928 Press = 517.7641 +Volume = 10893.5510 +SHAKE stats (type/ave/delta) on step 585000 + 2 1.08999 1.43827e-06 + 4 0.944995 0 + 5 0.999994 6.87023e-06 + 6 109.47 0.000455201 +---------------- Step 585000 ----- CPU = 1932.1765 (sec) ---------------- +TotEng = -3359.6348 KinEng = 638.8281 Temp = 294.9269 +PotEng = -3998.4628 E_bond = 0.2231 E_angle = 3.0225 +E_dihed = 0.9528 E_impro = 0.0000 E_vdwl = 727.3115 +E_coul = 14793.4471 E_long = -19523.4199 Press = -726.9474 +Volume = 11112.4710 +SHAKE stats (type/ave/delta) on step 590000 + 2 1.08995 4.45304e-06 + 4 0.94496 0 + 5 0.999959 8.51957e-06 + 6 109.47 0.000744028 +---------------- Step 590000 ----- CPU = 1948.8703 (sec) ---------------- +TotEng = -3353.6447 KinEng = 654.1609 Temp = 302.0056 +PotEng = -4007.8056 E_bond = 0.4431 E_angle = 5.2678 +E_dihed = 2.6987 E_impro = 0.0000 E_vdwl = 774.9805 +E_coul = 14733.0767 E_long = -19524.2723 Press = -187.5332 +Volume = 11232.5645 +SHAKE stats (type/ave/delta) on step 595000 + 2 1.09003 3.59692e-06 + 4 0.945029 0 + 5 1.00003 9.62297e-06 + 6 109.47 0.00101026 +---------------- Step 595000 ----- CPU = 1965.5788 (sec) ---------------- +TotEng = -3427.0144 KinEng = 644.9055 Temp = 297.7327 +PotEng = -4071.9199 E_bond = 0.3055 E_angle = 3.2346 +E_dihed = 0.1120 E_impro = 0.0000 E_vdwl = 790.5445 +E_coul = 14659.7794 E_long = -19525.8958 Press = -21.9216 +Volume = 10885.9795 +SHAKE stats (type/ave/delta) on step 600000 + 2 1.09002 3.63464e-07 + 4 0.945017 0 + 5 1.00002 3.89083e-06 + 6 109.47 0.000378641 +---------------- Step 600000 ----- CPU = 1982.4631 (sec) ---------------- +TotEng = -3391.8244 KinEng = 641.2314 Temp = 296.0365 +PotEng = -4033.0558 E_bond = 0.1273 E_angle = 5.1785 +E_dihed = 0.4577 E_impro = 0.0000 E_vdwl = 780.4353 +E_coul = 14706.0186 E_long = -19525.2731 Press = 53.8015 +Volume = 11026.1352 +SHAKE stats (type/ave/delta) on step 605000 + 2 1.08997 3.89215e-06 + 4 0.944979 0 + 5 0.999977 1.04308e-05 + 6 109.47 0.000948888 +---------------- Step 605000 ----- CPU = 1999.0487 (sec) ---------------- +TotEng = -3332.6348 KinEng = 658.7212 Temp = 304.1110 +PotEng = -3991.3559 E_bond = 0.7185 E_angle = 4.9603 +E_dihed = 0.6309 E_impro = 0.0000 E_vdwl = 799.9139 +E_coul = 14726.6715 E_long = -19524.2511 Press = 1421.2980 +Volume = 10765.9404 +SHAKE stats (type/ave/delta) on step 610000 + 2 1.09007 1.00772e-06 + 4 0.945059 0 + 5 1.00006 6.84919e-06 + 6 109.47 0.000609613 +---------------- Step 610000 ----- CPU = 2015.8078 (sec) ---------------- +TotEng = -3382.2400 KinEng = 632.9158 Temp = 292.1974 +PotEng = -4015.1558 E_bond = 1.1332 E_angle = 4.3723 +E_dihed = 0.8049 E_impro = 0.0000 E_vdwl = 758.1861 +E_coul = 14743.1371 E_long = -19522.7894 Press = -295.5942 +Volume = 10964.7547 +SHAKE stats (type/ave/delta) on step 615000 + 2 1.09016 9.04182e-08 + 4 0.945138 0 + 5 1.00015 3.61485e-06 + 6 109.47 0.000350307 +---------------- Step 615000 ----- CPU = 2032.3506 (sec) ---------------- +TotEng = -3361.7780 KinEng = 645.3683 Temp = 297.9464 +PotEng = -4007.1463 E_bond = 0.1831 E_angle = 6.2125 +E_dihed = 0.5802 E_impro = 0.0000 E_vdwl = 772.8743 +E_coul = 14736.0904 E_long = -19523.0867 Press = 226.2977 +Volume = 11037.1669 +SHAKE stats (type/ave/delta) on step 620000 + 2 1.09005 4.00626e-06 + 4 0.945042 0 + 5 1.00004 1.11813e-05 + 6 109.47 0.000854289 +---------------- Step 620000 ----- CPU = 2048.8197 (sec) ---------------- +TotEng = -3390.9219 KinEng = 644.1474 Temp = 297.3827 +PotEng = -4035.0693 E_bond = 2.4789 E_angle = 5.3080 +E_dihed = 0.3232 E_impro = 0.0000 E_vdwl = 795.5821 +E_coul = 14683.8181 E_long = -19522.5797 Press = 477.6736 +Volume = 10758.6400 +SHAKE stats (type/ave/delta) on step 625000 + 2 1.08993 9.01572e-07 + 4 0.944943 0 + 5 0.99994 5.88495e-06 + 6 109.47 0.000459987 +---------------- Step 625000 ----- CPU = 2065.1872 (sec) ---------------- +TotEng = -3341.4003 KinEng = 658.0705 Temp = 303.8106 +PotEng = -3999.4707 E_bond = 0.0879 E_angle = 4.1536 +E_dihed = 0.3626 E_impro = 0.0000 E_vdwl = 763.3885 +E_coul = 14756.3052 E_long = -19523.7685 Press = 263.9200 +Volume = 11048.0377 +SHAKE stats (type/ave/delta) on step 630000 + 2 1.09008 4.0552e-07 + 4 0.945067 0 + 5 1.00007 3.80097e-06 + 6 109.47 0.000373687 +---------------- Step 630000 ----- CPU = 2080.7214 (sec) ---------------- +TotEng = -3383.3076 KinEng = 661.2133 Temp = 305.2615 +PotEng = -4044.5209 E_bond = 0.7228 E_angle = 5.3979 +E_dihed = 0.1487 E_impro = 0.0000 E_vdwl = 726.9963 +E_coul = 14746.7355 E_long = -19524.5222 Press = -735.9769 +Volume = 10971.2497 +SHAKE stats (type/ave/delta) on step 635000 + 2 1.08995 4.83585e-07 + 4 0.944955 0 + 5 0.999953 5.20233e-06 + 6 109.47 0.000442198 +---------------- Step 635000 ----- CPU = 2096.2886 (sec) ---------------- +TotEng = -3381.1018 KinEng = 632.0386 Temp = 291.7924 +PotEng = -4013.1404 E_bond = 0.4550 E_angle = 3.7050 +E_dihed = 0.9980 E_impro = 0.0000 E_vdwl = 762.5608 +E_coul = 14742.8332 E_long = -19523.6924 Press = 501.0542 +Volume = 10581.4404 +SHAKE stats (type/ave/delta) on step 640000 + 2 1.09004 1.10029e-06 + 4 0.945034 0 + 5 1.00004 4.68367e-06 + 6 109.47 0.000418042 +---------------- Step 640000 ----- CPU = 2111.9401 (sec) ---------------- +TotEng = -3433.7665 KinEng = 632.5628 Temp = 292.0344 +PotEng = -4066.3293 E_bond = 1.1181 E_angle = 3.7478 +E_dihed = 0.1054 E_impro = 0.0000 E_vdwl = 771.5090 +E_coul = 14681.4695 E_long = -19524.2791 Press = -350.4283 +Volume = 10977.4857 +SHAKE stats (type/ave/delta) on step 645000 + 2 1.08999 1.14258e-06 + 4 0.94499 0 + 5 0.99999 4.84649e-06 + 6 109.47 0.000514074 +---------------- Step 645000 ----- CPU = 2127.8913 (sec) ---------------- +TotEng = -3392.8217 KinEng = 613.8882 Temp = 283.4130 +PotEng = -4006.7098 E_bond = 0.5503 E_angle = 1.9460 +E_dihed = 0.0171 E_impro = 0.0000 E_vdwl = 740.4303 +E_coul = 14775.0338 E_long = -19524.6874 Press = -960.3374 +Volume = 11162.0216 +SHAKE stats (type/ave/delta) on step 650000 + 2 1.08999 1.18795e-06 + 4 0.944989 0 + 5 0.99999 8.62951e-06 + 6 109.47 0.000665256 +---------------- Step 650000 ----- CPU = 2143.7987 (sec) ---------------- +TotEng = -3379.8869 KinEng = 680.5795 Temp = 314.2023 +PotEng = -4060.4664 E_bond = 0.3250 E_angle = 3.1568 +E_dihed = 1.0308 E_impro = 0.0000 E_vdwl = 743.1038 +E_coul = 14714.6850 E_long = -19522.7677 Press = -651.4285 +Volume = 10871.1094 +SHAKE stats (type/ave/delta) on step 655000 + 2 1.08993 1.16214e-06 + 4 0.944939 0 + 5 0.999936 3.75661e-06 + 6 109.47 0.000391245 +---------------- Step 655000 ----- CPU = 2160.7801 (sec) ---------------- +TotEng = -3338.2694 KinEng = 655.0226 Temp = 302.4035 +PotEng = -3993.2920 E_bond = 1.0948 E_angle = 3.2623 +E_dihed = 0.0786 E_impro = 0.0000 E_vdwl = 761.5168 +E_coul = 14764.4705 E_long = -19523.7150 Press = -200.2034 +Volume = 11230.5996 +SHAKE stats (type/ave/delta) on step 660000 + 2 1.09006 9.54499e-07 + 4 0.945054 0 + 5 1.00006 3.83511e-06 + 6 109.47 0.0003994 +---------------- Step 660000 ----- CPU = 2177.4954 (sec) ---------------- +TotEng = -3299.2721 KinEng = 670.4007 Temp = 309.5030 +PotEng = -3969.6728 E_bond = 0.4709 E_angle = 4.7160 +E_dihed = 0.2331 E_impro = 0.0000 E_vdwl = 760.6538 +E_coul = 14787.7774 E_long = -19523.5240 Press = 521.5078 +Volume = 10878.0820 +SHAKE stats (type/ave/delta) on step 665000 + 2 1.09001 3.96802e-06 + 4 0.945013 0 + 5 1.00001 1.1595e-05 + 6 109.47 0.000781327 +---------------- Step 665000 ----- CPU = 2194.0072 (sec) ---------------- +TotEng = -3373.2611 KinEng = 638.1207 Temp = 294.6004 +PotEng = -4011.3819 E_bond = 0.3379 E_angle = 3.3448 +E_dihed = 0.7986 E_impro = 0.0000 E_vdwl = 719.4718 +E_coul = 14790.6900 E_long = -19526.0251 Press = -813.8978 +Volume = 10903.4579 +SHAKE stats (type/ave/delta) on step 670000 + 2 1.08997 1.27437e-06 + 4 0.94497 0 + 5 0.999969 5.07431e-06 + 6 109.47 0.000485576 +---------------- Step 670000 ----- CPU = 2210.9822 (sec) ---------------- +TotEng = -3394.9452 KinEng = 644.7915 Temp = 297.6801 +PotEng = -4039.7367 E_bond = 0.1685 E_angle = 3.5506 +E_dihed = 0.9383 E_impro = 0.0000 E_vdwl = 686.9271 +E_coul = 14795.3221 E_long = -19526.6432 Press = -1718.8436 +Volume = 10949.1526 +SHAKE stats (type/ave/delta) on step 675000 + 2 1.08996 1.06636e-06 + 4 0.944962 0 + 5 0.999962 4.79586e-06 + 6 109.47 0.000694253 +---------------- Step 675000 ----- CPU = 2227.7682 (sec) ---------------- +TotEng = -3427.2262 KinEng = 637.3277 Temp = 294.2343 +PotEng = -4064.5539 E_bond = 0.9837 E_angle = 4.0225 +E_dihed = 0.5557 E_impro = 0.0000 E_vdwl = 781.5461 +E_coul = 14672.7785 E_long = -19524.4403 Press = 380.2276 +Volume = 10761.0599 +SHAKE stats (type/ave/delta) on step 680000 + 2 1.0901 6.73787e-07 + 4 0.945088 0 + 5 1.00009 4.88273e-06 + 6 109.47 0.000451222 +---------------- Step 680000 ----- CPU = 2245.0250 (sec) ---------------- +TotEng = -3417.4682 KinEng = 659.9508 Temp = 304.6786 +PotEng = -4077.4190 E_bond = 0.1560 E_angle = 3.6896 +E_dihed = 0.2875 E_impro = 0.0000 E_vdwl = 756.6546 +E_coul = 14686.9923 E_long = -19525.1990 Press = -515.7447 +Volume = 10829.5186 +SHAKE stats (type/ave/delta) on step 685000 + 2 1.09 1.84605e-06 + 4 0.944997 0 + 5 0.999999 8.12759e-06 + 6 109.47 0.00065012 +---------------- Step 685000 ----- CPU = 2261.8838 (sec) ---------------- +TotEng = -3451.6837 KinEng = 636.0240 Temp = 293.6324 +PotEng = -4087.7077 E_bond = 1.2157 E_angle = 3.2001 +E_dihed = 1.7698 E_impro = 0.0000 E_vdwl = 811.7225 +E_coul = 14618.0671 E_long = -19523.6830 Press = 669.7807 +Volume = 10731.7311 +SHAKE stats (type/ave/delta) on step 690000 + 2 1.08991 1.50339e-06 + 4 0.94492 0 + 5 0.999917 9.70959e-06 + 6 109.47 0.000637995 +---------------- Step 690000 ----- CPU = 2278.9168 (sec) ---------------- +TotEng = -3392.3814 KinEng = 653.6006 Temp = 301.7469 +PotEng = -4045.9820 E_bond = 1.5704 E_angle = 6.1084 +E_dihed = 1.8420 E_impro = 0.0000 E_vdwl = 784.8589 +E_coul = 14682.6936 E_long = -19523.0554 Press = -143.9003 +Volume = 11058.3179 +SHAKE stats (type/ave/delta) on step 695000 + 2 1.08999 6.68906e-06 + 4 0.944995 0 + 5 0.999996 1.04656e-05 + 6 109.47 0.000847128 +---------------- Step 695000 ----- CPU = 2295.4044 (sec) ---------------- +TotEng = -3375.1354 KinEng = 652.8897 Temp = 301.4188 +PotEng = -4028.0252 E_bond = 0.7906 E_angle = 5.7754 +E_dihed = 1.2712 E_impro = 0.0000 E_vdwl = 760.3818 +E_coul = 14725.8304 E_long = -19522.0746 Press = -378.1877 +Volume = 11101.4550 +SHAKE stats (type/ave/delta) on step 700000 + 2 1.09011 4.7823e-07 + 4 0.945096 0 + 5 1.0001 4.75318e-06 + 6 109.47 0.000483187 +---------------- Step 700000 ----- CPU = 2311.8399 (sec) ---------------- +TotEng = -3410.3445 KinEng = 672.1026 Temp = 310.2887 +PotEng = -4082.4471 E_bond = 2.0874 E_angle = 4.2979 +E_dihed = 0.1582 E_impro = 0.0000 E_vdwl = 782.6019 +E_coul = 14653.6061 E_long = -19525.1985 Press = -301.4008 +Volume = 10879.6530 +SHAKE stats (type/ave/delta) on step 705000 + 2 1.08987 2.76545e-06 + 4 0.944889 0 + 5 0.999883 7.75452e-06 + 6 109.47 0.00060266 +---------------- Step 705000 ----- CPU = 2328.4910 (sec) ---------------- +TotEng = -3375.0050 KinEng = 636.1284 Temp = 293.6806 +PotEng = -4011.1334 E_bond = 0.0391 E_angle = 5.9031 +E_dihed = 0.8404 E_impro = 0.0000 E_vdwl = 707.9153 +E_coul = 14800.1424 E_long = -19525.9735 Press = -1152.7971 +Volume = 10996.2518 +SHAKE stats (type/ave/delta) on step 710000 + 2 1.09 1.47497e-06 + 4 0.944999 3.33067e-16 + 5 1 6.35816e-06 + 6 109.47 0.000476458 +---------------- Step 710000 ----- CPU = 2345.1819 (sec) ---------------- +TotEng = -3404.5250 KinEng = 657.6858 Temp = 303.6330 +PotEng = -4062.2108 E_bond = 0.0930 E_angle = 8.0852 +E_dihed = 0.9411 E_impro = 0.0000 E_vdwl = 833.4096 +E_coul = 14616.4197 E_long = -19521.1594 Press = 757.7900 +Volume = 11008.2078 +SHAKE stats (type/ave/delta) on step 715000 + 2 1.09004 2.7133e-07 + 4 0.945035 0 + 5 1.00004 5.0765e-06 + 6 109.47 0.000427261 +---------------- Step 715000 ----- CPU = 2361.9533 (sec) ---------------- +TotEng = -3383.0713 KinEng = 637.2468 Temp = 294.1969 +PotEng = -4020.3181 E_bond = 0.5830 E_angle = 2.4103 +E_dihed = 1.4641 E_impro = 0.0000 E_vdwl = 750.5715 +E_coul = 14748.3732 E_long = -19523.7203 Press = -65.0236 +Volume = 10945.8813 +SHAKE stats (type/ave/delta) on step 720000 + 2 1.09005 1.08453e-06 + 4 0.945042 0 + 5 1.00005 5.24543e-06 + 6 109.47 0.000401172 +---------------- Step 720000 ----- CPU = 2378.7742 (sec) ---------------- +TotEng = -3419.3571 KinEng = 636.5518 Temp = 293.8761 +PotEng = -4055.9089 E_bond = 1.7217 E_angle = 2.3594 +E_dihed = 0.1587 E_impro = 0.0000 E_vdwl = 766.2898 +E_coul = 14698.7625 E_long = -19525.2011 Press = -106.3371 +Volume = 10795.2171 +SHAKE stats (type/ave/delta) on step 725000 + 2 1.09004 8.60825e-07 + 4 0.945031 0 + 5 1.00003 4.46576e-06 + 6 109.47 0.000456992 +---------------- Step 725000 ----- CPU = 2395.2016 (sec) ---------------- +TotEng = -3356.1907 KinEng = 663.9835 Temp = 306.5404 +PotEng = -4020.1742 E_bond = 0.5104 E_angle = 4.7678 +E_dihed = 1.1409 E_impro = 0.0000 E_vdwl = 767.0581 +E_coul = 14730.8143 E_long = -19524.4658 Press = 85.0776 +Volume = 10900.5085 +SHAKE stats (type/ave/delta) on step 730000 + 2 1.09006 6.22037e-07 + 4 0.945048 0 + 5 1.00005 4.52861e-06 + 6 109.47 0.000378751 +---------------- Step 730000 ----- CPU = 2411.6978 (sec) ---------------- +TotEng = -3415.5899 KinEng = 623.4666 Temp = 287.8350 +PotEng = -4039.0566 E_bond = 0.0159 E_angle = 5.3281 +E_dihed = 0.0947 E_impro = 0.0000 E_vdwl = 743.1674 +E_coul = 14734.9287 E_long = -19522.5913 Press = -858.2383 +Volume = 11061.5377 +SHAKE stats (type/ave/delta) on step 735000 + 2 1.09003 6.53372e-07 + 4 0.945024 0 + 5 1.00003 4.10883e-06 + 6 109.47 0.000486168 +---------------- Step 735000 ----- CPU = 2428.5319 (sec) ---------------- +TotEng = -3353.3328 KinEng = 629.1624 Temp = 290.4646 +PotEng = -3982.4952 E_bond = 1.2833 E_angle = 7.0045 +E_dihed = 1.4477 E_impro = 0.0000 E_vdwl = 724.1212 +E_coul = 14808.4403 E_long = -19524.7923 Press = -742.4345 +Volume = 11034.2855 +SHAKE stats (type/ave/delta) on step 740000 + 2 1.08995 4.91087e-06 + 4 0.944955 0 + 5 0.999954 8.21075e-06 + 6 109.47 0.000857949 +---------------- Step 740000 ----- CPU = 2445.8361 (sec) ---------------- +TotEng = -3399.5624 KinEng = 675.4637 Temp = 311.8405 +PotEng = -4075.0261 E_bond = 1.5994 E_angle = 4.1828 +E_dihed = 0.2443 E_impro = 0.0000 E_vdwl = 787.2512 +E_coul = 14658.3599 E_long = -19526.6636 Press = 85.0082 +Volume = 11023.3945 +SHAKE stats (type/ave/delta) on step 745000 + 2 1.09007 8.63753e-07 + 4 0.945062 0 + 5 1.00007 5.29244e-06 + 6 109.47 0.000497228 +---------------- Step 745000 ----- CPU = 2462.1998 (sec) ---------------- +TotEng = -3446.4943 KinEng = 632.3081 Temp = 291.9169 +PotEng = -4078.8024 E_bond = 0.2799 E_angle = 4.8706 +E_dihed = 0.4296 E_impro = 0.0000 E_vdwl = 795.0044 +E_coul = 14648.2099 E_long = -19527.5969 Press = -37.5579 +Volume = 11018.5477 +SHAKE stats (type/ave/delta) on step 750000 + 2 1.08998 3.37554e-06 + 4 0.944981 0 + 5 0.999981 9.77923e-06 + 6 109.47 0.000958666 +---------------- Step 750000 ----- CPU = 2479.2899 (sec) ---------------- +TotEng = -3313.2384 KinEng = 682.2871 Temp = 314.9906 +PotEng = -3995.5254 E_bond = 0.0919 E_angle = 5.4825 +E_dihed = 0.2428 E_impro = 0.0000 E_vdwl = 769.8103 +E_coul = 14755.4440 E_long = -19526.5970 Press = -84.5914 +Volume = 11181.0169 +SHAKE stats (type/ave/delta) on step 755000 + 2 1.08997 5.38679e-07 + 4 0.94497 0 + 5 0.999969 3.76369e-06 + 6 109.47 0.000422756 +---------------- Step 755000 ----- CPU = 2494.4824 (sec) ---------------- +TotEng = -3355.1562 KinEng = 654.4692 Temp = 302.1480 +PotEng = -4009.6253 E_bond = 0.3303 E_angle = 4.3375 +E_dihed = 1.3029 E_impro = 0.0000 E_vdwl = 777.3543 +E_coul = 14728.6470 E_long = -19521.5973 Press = 76.9401 +Volume = 11221.9869 +SHAKE stats (type/ave/delta) on step 760000 + 2 1.09 2.14549e-07 + 4 0.945 0 + 5 1 3.75182e-06 + 6 109.47 0.000424065 +---------------- Step 760000 ----- CPU = 2510.0472 (sec) ---------------- +TotEng = -3333.6318 KinEng = 623.1910 Temp = 287.7078 +PotEng = -3956.8228 E_bond = 1.3506 E_angle = 2.7575 +E_dihed = 0.2224 E_impro = 0.0000 E_vdwl = 728.6118 +E_coul = 14835.1080 E_long = -19524.8732 Press = -451.9537 +Volume = 11042.3242 +SHAKE stats (type/ave/delta) on step 765000 + 2 1.0899 1.33506e-06 + 4 0.944912 0 + 5 0.999908 6.23788e-06 + 6 109.47 0.000479289 +---------------- Step 765000 ----- CPU = 2525.4214 (sec) ---------------- +TotEng = -3383.6365 KinEng = 650.8214 Temp = 300.4639 +PotEng = -4034.4579 E_bond = 1.5394 E_angle = 3.5237 +E_dihed = 0.2340 E_impro = 0.0000 E_vdwl = 719.2269 +E_coul = 14765.3307 E_long = -19524.3127 Press = -1108.2565 +Volume = 11071.9525 +SHAKE stats (type/ave/delta) on step 770000 + 2 1.09 1.81888e-07 + 4 0.944996 0 + 5 0.999996 4.15705e-06 + 6 109.47 0.000368952 +---------------- Step 770000 ----- CPU = 2540.6311 (sec) ---------------- +TotEng = -3410.0422 KinEng = 624.6251 Temp = 288.3699 +PotEng = -4034.6673 E_bond = 0.3836 E_angle = 3.7222 +E_dihed = 1.1695 E_impro = 0.0000 E_vdwl = 798.7539 +E_coul = 14686.2009 E_long = -19524.8974 Press = 859.7046 +Volume = 10783.3247 +SHAKE stats (type/ave/delta) on step 775000 + 2 1.08984 1.05707e-07 + 4 0.944864 1.44329e-15 + 5 0.999857 3.45067e-06 + 6 109.47 0.000365441 +---------------- Step 775000 ----- CPU = 2556.0652 (sec) ---------------- +TotEng = -3362.3490 KinEng = 638.2882 Temp = 294.6777 +PotEng = -4000.6372 E_bond = 0.3050 E_angle = 3.3470 +E_dihed = 0.1445 E_impro = 0.0000 E_vdwl = 768.7525 +E_coul = 14751.2861 E_long = -19524.4724 Press = 529.0621 +Volume = 10751.9570 +SHAKE stats (type/ave/delta) on step 780000 + 2 1.09007 4.87174e-07 + 4 0.945064 0 + 5 1.00007 7.26359e-06 + 6 109.47 0.000449812 +---------------- Step 780000 ----- CPU = 2573.0040 (sec) ---------------- +TotEng = -3382.9031 KinEng = 660.2247 Temp = 304.8051 +PotEng = -4043.1278 E_bond = 0.6095 E_angle = 5.4466 +E_dihed = 1.0010 E_impro = 0.0000 E_vdwl = 747.3875 +E_coul = 14726.4889 E_long = -19524.0614 Press = -172.6642 +Volume = 10785.7032 +SHAKE stats (type/ave/delta) on step 785000 + 2 1.09011 1.59697e-06 + 4 0.945096 0 + 5 1.0001 7.91446e-06 + 6 109.47 0.000673622 +---------------- Step 785000 ----- CPU = 2589.8993 (sec) ---------------- +TotEng = -3418.4403 KinEng = 641.3510 Temp = 296.0917 +PotEng = -4059.7913 E_bond = 1.8450 E_angle = 2.7684 +E_dihed = 0.8972 E_impro = 0.0000 E_vdwl = 755.0241 +E_coul = 14703.2792 E_long = -19523.6052 Press = -545.3346 +Volume = 10883.9931 +SHAKE stats (type/ave/delta) on step 790000 + 2 1.09005 1.16873e-06 + 4 0.945041 0 + 5 1.00004 4.81891e-06 + 6 109.47 0.000768013 +---------------- Step 790000 ----- CPU = 2606.6342 (sec) ---------------- +TotEng = -3386.0782 KinEng = 640.2510 Temp = 295.5839 +PotEng = -4026.3292 E_bond = 0.9437 E_angle = 2.9346 +E_dihed = 0.5450 E_impro = 0.0000 E_vdwl = 770.5248 +E_coul = 14724.5263 E_long = -19525.8036 Press = -71.9315 +Volume = 11018.2590 +SHAKE stats (type/ave/delta) on step 795000 + 2 1.08999 1.83724e-07 + 4 0.944995 0 + 5 0.999995 3.73724e-06 + 6 109.47 0.000374569 +---------------- Step 795000 ----- CPU = 2623.0680 (sec) ---------------- +TotEng = -3348.6060 KinEng = 688.1258 Temp = 317.6861 +PotEng = -4036.7318 E_bond = 0.5016 E_angle = 4.9448 +E_dihed = 0.8799 E_impro = 0.0000 E_vdwl = 749.3805 +E_coul = 14733.5949 E_long = -19526.0334 Press = -220.4055 +Volume = 10953.0332 +SHAKE stats (type/ave/delta) on step 800000 + 2 1.09001 1.9673e-07 + 4 0.945005 0 + 5 1.00001 3.80442e-06 + 6 109.47 0.000371244 +---------------- Step 800000 ----- CPU = 2639.8882 (sec) ---------------- +TotEng = -3320.6269 KinEng = 655.3311 Temp = 302.5459 +PotEng = -3975.9580 E_bond = 0.7558 E_angle = 5.6874 +E_dihed = 2.3708 E_impro = 0.0000 E_vdwl = 728.9088 +E_coul = 14809.3692 E_long = -19523.0500 Press = -340.5045 +Volume = 10906.7727 +SHAKE stats (type/ave/delta) on step 805000 + 2 1.08994 5.0155e-07 + 4 0.944952 0 + 5 0.999948 4.01737e-06 + 6 109.47 0.000351628 +---------------- Step 805000 ----- CPU = 2656.7770 (sec) ---------------- +TotEng = -3371.2581 KinEng = 666.3401 Temp = 307.6284 +PotEng = -4037.5982 E_bond = 0.1205 E_angle = 3.1289 +E_dihed = 0.3302 E_impro = 0.0000 E_vdwl = 767.6212 +E_coul = 14715.2046 E_long = -19524.0036 Press = -131.4616 +Volume = 10866.5170 +SHAKE stats (type/ave/delta) on step 810000 + 2 1.08996 3.23673e-07 + 4 0.944968 0 + 5 0.999968 5.2336e-06 + 6 109.47 0.000385289 +---------------- Step 810000 ----- CPU = 2673.6444 (sec) ---------------- +TotEng = -3371.8048 KinEng = 632.4909 Temp = 292.0013 +PotEng = -4004.2957 E_bond = 0.1565 E_angle = 3.2632 +E_dihed = 0.4125 E_impro = 0.0000 E_vdwl = 727.5521 +E_coul = 14790.8352 E_long = -19526.5152 Press = -929.4582 +Volume = 11156.8704 +SHAKE stats (type/ave/delta) on step 815000 + 2 1.09006 8.91726e-07 + 4 0.945055 0 + 5 1.00006 5.1861e-06 + 6 109.47 0.000512849 +---------------- Step 815000 ----- CPU = 2690.5366 (sec) ---------------- +TotEng = -3441.2663 KinEng = 616.8502 Temp = 284.7805 +PotEng = -4058.1165 E_bond = 0.7135 E_angle = 3.4736 +E_dihed = 0.2059 E_impro = 0.0000 E_vdwl = 824.1355 +E_coul = 14636.4266 E_long = -19523.0718 Press = 860.4043 +Volume = 10891.9198 +SHAKE stats (type/ave/delta) on step 820000 + 2 1.08997 1.9261e-06 + 4 0.944975 0 + 5 0.999975 4.45756e-06 + 6 109.47 0.000452465 +---------------- Step 820000 ----- CPU = 2706.9971 (sec) ---------------- +TotEng = -3273.9058 KinEng = 663.6486 Temp = 306.3858 +PotEng = -3937.5543 E_bond = 0.0470 E_angle = 6.7176 +E_dihed = 0.1960 E_impro = 0.0000 E_vdwl = 749.9586 +E_coul = 14828.1429 E_long = -19522.6164 Press = 816.1692 +Volume = 10821.0429 +SHAKE stats (type/ave/delta) on step 825000 + 2 1.08988 2.42198e-06 + 4 0.944893 0 + 5 0.999887 5.79325e-06 + 6 109.47 0.000688133 +---------------- Step 825000 ----- CPU = 2723.5270 (sec) ---------------- +TotEng = -3374.0886 KinEng = 649.3809 Temp = 299.7989 +PotEng = -4023.4695 E_bond = 1.7012 E_angle = 5.1670 +E_dihed = 0.1763 E_impro = 0.0000 E_vdwl = 767.4613 +E_coul = 14723.8645 E_long = -19521.8400 Press = 188.6651 +Volume = 10914.4137 +SHAKE stats (type/ave/delta) on step 830000 + 2 1.0899 5.02601e-08 + 4 0.944911 0 + 5 0.999907 3.90004e-06 + 6 109.47 0.000337903 +---------------- Step 830000 ----- CPU = 2740.0777 (sec) ---------------- +TotEng = -3335.2220 KinEng = 688.2178 Temp = 317.7286 +PotEng = -4023.4398 E_bond = 1.5671 E_angle = 2.3303 +E_dihed = 1.0510 E_impro = 0.0000 E_vdwl = 781.8799 +E_coul = 14711.6388 E_long = -19521.9070 Press = 314.9521 +Volume = 11037.1557 +SHAKE stats (type/ave/delta) on step 835000 + 2 1.08998 1.26348e-06 + 4 0.944986 0 + 5 0.999986 6.97983e-06 + 6 109.47 0.000581633 +---------------- Step 835000 ----- CPU = 2756.6336 (sec) ---------------- +TotEng = -3391.6733 KinEng = 635.1580 Temp = 293.2326 +PotEng = -4026.8313 E_bond = 0.4038 E_angle = 2.3776 +E_dihed = 1.4327 E_impro = 0.0000 E_vdwl = 718.3234 +E_coul = 14775.7910 E_long = -19525.1598 Press = -815.8271 +Volume = 10824.9083 +SHAKE stats (type/ave/delta) on step 840000 + 2 1.09003 3.75577e-06 + 4 0.945021 0 + 5 1.00002 7.70419e-06 + 6 109.47 0.00101522 +---------------- Step 840000 ----- CPU = 2773.2622 (sec) ---------------- +TotEng = -3343.7422 KinEng = 664.9095 Temp = 306.9679 +PotEng = -4008.6517 E_bond = 0.0434 E_angle = 3.0327 +E_dihed = 0.4622 E_impro = 0.0000 E_vdwl = 717.4645 +E_coul = 14792.0035 E_long = -19521.6580 Press = -930.1611 +Volume = 11048.3198 +SHAKE stats (type/ave/delta) on step 845000 + 2 1.09002 4.78412e-07 + 4 0.945013 0 + 5 1.00002 4.94694e-06 + 6 109.47 0.000422786 +---------------- Step 845000 ----- CPU = 2789.8558 (sec) ---------------- +TotEng = -3388.4628 KinEng = 662.8083 Temp = 305.9979 +PotEng = -4051.2711 E_bond = 0.0072 E_angle = 6.0290 +E_dihed = 1.0895 E_impro = 0.0000 E_vdwl = 800.2595 +E_coul = 14664.1160 E_long = -19522.7722 Press = 220.8247 +Volume = 11012.9080 +SHAKE stats (type/ave/delta) on step 850000 + 2 1.08998 8.24369e-07 + 4 0.944985 0 + 5 0.999986 4.77486e-06 + 6 109.47 0.000576434 +---------------- Step 850000 ----- CPU = 2806.6348 (sec) ---------------- +TotEng = -3399.1144 KinEng = 645.8498 Temp = 298.1687 +PotEng = -4044.9643 E_bond = 1.5629 E_angle = 5.0187 +E_dihed = 0.3134 E_impro = 0.0000 E_vdwl = 729.6680 +E_coul = 14742.0805 E_long = -19523.6080 Press = -823.9776 +Volume = 10953.7009 +SHAKE stats (type/ave/delta) on step 855000 + 2 1.08994 3.78168e-07 + 4 0.944952 0 + 5 0.99995 4.99195e-06 + 6 109.47 0.000402244 +---------------- Step 855000 ----- CPU = 2823.5025 (sec) ---------------- +TotEng = -3355.9374 KinEng = 660.9425 Temp = 305.1365 +PotEng = -4016.8799 E_bond = 0.2145 E_angle = 4.5131 +E_dihed = 0.5124 E_impro = 0.0000 E_vdwl = 768.7153 +E_coul = 14733.7274 E_long = -19524.5626 Press = 176.7393 +Volume = 10945.5303 +SHAKE stats (type/ave/delta) on step 860000 + 2 1.08993 3.82538e-06 + 4 0.944937 0 + 5 0.999933 9.29777e-06 + 6 109.47 0.000683843 +---------------- Step 860000 ----- CPU = 2840.5775 (sec) ---------------- +TotEng = -3380.4679 KinEng = 674.2194 Temp = 311.2660 +PotEng = -4054.6873 E_bond = 0.2493 E_angle = 3.4538 +E_dihed = 2.2306 E_impro = 0.0000 E_vdwl = 786.3830 +E_coul = 14676.3542 E_long = -19523.3582 Press = 302.3681 +Volume = 10750.4872 +SHAKE stats (type/ave/delta) on step 865000 + 2 1.08993 7.66382e-07 + 4 0.944942 0 + 5 0.99994 4.39248e-06 + 6 109.47 0.000399899 +---------------- Step 865000 ----- CPU = 2857.3951 (sec) ---------------- +TotEng = -3396.1616 KinEng = 648.8092 Temp = 299.5349 +PotEng = -4044.9708 E_bond = 0.0861 E_angle = 2.9846 +E_dihed = 1.1578 E_impro = 0.0000 E_vdwl = 827.3768 +E_coul = 14648.7877 E_long = -19525.3639 Press = 1029.3324 +Volume = 10982.3059 +SHAKE stats (type/ave/delta) on step 870000 + 2 1.08999 5.35942e-07 + 4 0.944992 0 + 5 0.999993 4.1067e-06 + 6 109.47 0.000375542 +---------------- Step 870000 ----- CPU = 2873.9663 (sec) ---------------- +TotEng = -3366.4929 KinEng = 676.0949 Temp = 312.1319 +PotEng = -4042.5878 E_bond = 0.1002 E_angle = 4.5305 +E_dihed = 1.7458 E_impro = 0.0000 E_vdwl = 829.5263 +E_coul = 14645.9688 E_long = -19524.4594 Press = 1053.0604 +Volume = 10950.6117 +SHAKE stats (type/ave/delta) on step 875000 + 2 1.09002 2.13218e-06 + 4 0.945013 0 + 5 1.00001 1.10822e-05 + 6 109.47 0.00102011 +---------------- Step 875000 ----- CPU = 2890.6972 (sec) ---------------- +TotEng = -3365.7521 KinEng = 655.6795 Temp = 302.7067 +PotEng = -4021.4316 E_bond = 0.6889 E_angle = 5.0118 +E_dihed = 1.0455 E_impro = 0.0000 E_vdwl = 803.3346 +E_coul = 14694.9116 E_long = -19526.4239 Press = 1041.7591 +Volume = 10772.7447 +SHAKE stats (type/ave/delta) on step 880000 + 2 1.09 8.62648e-07 + 4 0.945 0 + 5 1 6.32997e-06 + 6 109.47 0.0003784 +---------------- Step 880000 ----- CPU = 2906.0225 (sec) ---------------- +TotEng = -3416.3368 KinEng = 660.8594 Temp = 305.0981 +PotEng = -4077.1962 E_bond = 0.1186 E_angle = 6.3307 +E_dihed = 0.3171 E_impro = 0.0000 E_vdwl = 787.1343 +E_coul = 14655.6827 E_long = -19526.7795 Press = -52.1980 +Volume = 10975.7571 +SHAKE stats (type/ave/delta) on step 885000 + 2 1.09011 8.98832e-07 + 4 0.945096 0 + 5 1.0001 3.94661e-06 + 6 109.47 0.00043648 +---------------- Step 885000 ----- CPU = 2921.5886 (sec) ---------------- +TotEng = -3339.2835 KinEng = 652.5110 Temp = 301.2439 +PotEng = -3991.7946 E_bond = 0.0835 E_angle = 3.3808 +E_dihed = 0.5090 E_impro = 0.0000 E_vdwl = 743.3199 +E_coul = 14782.5855 E_long = -19521.6734 Press = -360.8154 +Volume = 11153.6926 +SHAKE stats (type/ave/delta) on step 890000 + 2 1.09003 9.04918e-07 + 4 0.945027 0 + 5 1.00003 1.02931e-05 + 6 109.47 0.000772613 +---------------- Step 890000 ----- CPU = 2937.2277 (sec) ---------------- +TotEng = -3330.3319 KinEng = 700.4795 Temp = 323.3895 +PotEng = -4030.8115 E_bond = 0.8813 E_angle = 2.6862 +E_dihed = 0.2658 E_impro = 0.0000 E_vdwl = 786.7229 +E_coul = 14704.2768 E_long = -19525.6444 Press = 700.4613 +Volume = 10748.1581 +SHAKE stats (type/ave/delta) on step 895000 + 2 1.08998 3.6334e-06 + 4 0.944979 0 + 5 0.999978 2.04112e-05 + 6 109.47 0.00137142 +---------------- Step 895000 ----- CPU = 2952.5479 (sec) ---------------- +TotEng = -3323.2480 KinEng = 659.5385 Temp = 304.4883 +PotEng = -3982.7865 E_bond = 0.2286 E_angle = 6.3246 +E_dihed = 1.1963 E_impro = 0.0000 E_vdwl = 753.1129 +E_coul = 14779.7408 E_long = -19523.3897 Press = -0.2900 +Volume = 11022.3231 +SHAKE stats (type/ave/delta) on step 900000 + 2 1.08982 1.21114e-06 + 4 0.94484 0 + 5 0.999831 8.24672e-06 + 6 109.47 0.000744494 +---------------- Step 900000 ----- CPU = 2967.7325 (sec) ---------------- +TotEng = -3370.2701 KinEng = 638.5510 Temp = 294.7990 +PotEng = -4008.8211 E_bond = 0.2334 E_angle = 6.3404 +E_dihed = 0.0535 E_impro = 0.0000 E_vdwl = 789.4961 +E_coul = 14718.2217 E_long = -19523.1662 Press = 896.2731 +Volume = 10721.3799 +SHAKE stats (type/ave/delta) on step 905000 + 2 1.08995 1.36016e-06 + 4 0.944955 0 + 5 0.999953 5.42864e-06 + 6 109.47 0.000459895 +---------------- Step 905000 ----- CPU = 2984.4007 (sec) ---------------- +TotEng = -3342.1722 KinEng = 655.9521 Temp = 302.8326 +PotEng = -3998.1244 E_bond = 2.0261 E_angle = 2.1543 +E_dihed = 0.3387 E_impro = 0.0000 E_vdwl = 705.1080 +E_coul = 14817.6152 E_long = -19525.3667 Press = -1134.3627 +Volume = 10880.3568 +SHAKE stats (type/ave/delta) on step 910000 + 2 1.08998 4.77723e-07 + 4 0.94498 0 + 5 0.99998 4.15679e-06 + 6 109.47 0.000374166 +---------------- Step 910000 ----- CPU = 3000.9641 (sec) ---------------- +TotEng = -3373.2460 KinEng = 654.7839 Temp = 302.2933 +PotEng = -4028.0299 E_bond = 0.6764 E_angle = 5.3499 +E_dihed = 0.1099 E_impro = 0.0000 E_vdwl = 771.0362 +E_coul = 14717.8987 E_long = -19523.1010 Press = -171.3745 +Volume = 11039.3952 +SHAKE stats (type/ave/delta) on step 915000 + 2 1.08998 2.33036e-06 + 4 0.944983 0 + 5 0.999984 6.17526e-06 + 6 109.47 0.000535575 +---------------- Step 915000 ----- CPU = 3017.7353 (sec) ---------------- +TotEng = -3374.2133 KinEng = 663.3616 Temp = 306.2533 +PotEng = -4037.5748 E_bond = 0.1058 E_angle = 3.9855 +E_dihed = 0.1763 E_impro = 0.0000 E_vdwl = 781.2041 +E_coul = 14699.6347 E_long = -19522.6812 Press = 192.8056 +Volume = 10969.8227 +SHAKE stats (type/ave/delta) on step 920000 + 2 1.09014 7.75105e-07 + 4 0.945121 0 + 5 1.00013 6.18893e-06 + 6 109.47 0.00044119 +---------------- Step 920000 ----- CPU = 3034.4551 (sec) ---------------- +TotEng = -3411.3514 KinEng = 623.0429 Temp = 287.6394 +PotEng = -4034.3943 E_bond = 0.7169 E_angle = 3.5028 +E_dihed = 1.3868 E_impro = 0.0000 E_vdwl = 796.9499 +E_coul = 14685.1734 E_long = -19522.1241 Press = 965.7775 +Volume = 10706.3957 +SHAKE stats (type/ave/delta) on step 925000 + 2 1.08994 5.11895e-07 + 4 0.944949 0 + 5 0.999947 4.89733e-06 + 6 109.47 0.000392949 +---------------- Step 925000 ----- CPU = 3050.8700 (sec) ---------------- +TotEng = -3366.1960 KinEng = 649.0804 Temp = 299.6601 +PotEng = -4015.2764 E_bond = 0.3137 E_angle = 3.1558 +E_dihed = 0.1832 E_impro = 0.0000 E_vdwl = 746.8274 +E_coul = 14758.8880 E_long = -19524.6445 Press = -478.2571 +Volume = 11082.1812 +SHAKE stats (type/ave/delta) on step 930000 + 2 1.09001 8.33978e-07 + 4 0.945007 0 + 5 1.00001 6.22718e-06 + 6 109.47 0.000472862 +---------------- Step 930000 ----- CPU = 3067.6857 (sec) ---------------- +TotEng = -3391.8134 KinEng = 642.4998 Temp = 296.6220 +PotEng = -4034.3132 E_bond = 0.6822 E_angle = 1.8260 +E_dihed = 2.8833 E_impro = 0.0000 E_vdwl = 853.4415 +E_coul = 14631.2899 E_long = -19524.4361 Press = 1310.8264 +Volume = 11030.8262 +SHAKE stats (type/ave/delta) on step 935000 + 2 1.09008 5.19961e-07 + 4 0.94507 0 + 5 1.00007 4.82742e-06 + 6 109.47 0.000384126 +---------------- Step 935000 ----- CPU = 3084.4877 (sec) ---------------- +TotEng = -3457.3454 KinEng = 603.2355 Temp = 278.4950 +PotEng = -4060.5810 E_bond = 0.5367 E_angle = 2.9704 +E_dihed = 0.5201 E_impro = 0.0000 E_vdwl = 756.7493 +E_coul = 14703.3282 E_long = -19524.6856 Press = -614.4755 +Volume = 10938.7274 +SHAKE stats (type/ave/delta) on step 940000 + 2 1.09008 8.56593e-08 + 4 0.945069 0 + 5 1.00007 3.61621e-06 + 6 109.47 0.000419929 +---------------- Step 940000 ----- CPU = 3100.8321 (sec) ---------------- +TotEng = -3353.5149 KinEng = 642.2855 Temp = 296.5231 +PotEng = -3995.8004 E_bond = 0.5559 E_angle = 5.2623 +E_dihed = 0.1437 E_impro = 0.0000 E_vdwl = 760.0951 +E_coul = 14761.5401 E_long = -19523.3975 Press = -43.1378 +Volume = 11023.7315 +SHAKE stats (type/ave/delta) on step 945000 + 2 1.09003 4.66318e-07 + 4 0.945023 0 + 5 1.00002 4.11794e-06 + 6 109.47 0.00039822 +---------------- Step 945000 ----- CPU = 3117.2105 (sec) ---------------- +TotEng = -3400.0876 KinEng = 604.8033 Temp = 279.2188 +PotEng = -4004.8909 E_bond = 0.1003 E_angle = 4.1677 +E_dihed = 0.7397 E_impro = 0.0000 E_vdwl = 761.8688 +E_coul = 14752.0676 E_long = -19523.8349 Press = -315.6216 +Volume = 11111.5390 +SHAKE stats (type/ave/delta) on step 950000 + 2 1.09013 6.33881e-06 + 4 0.945118 0 + 5 1.00012 1.05549e-05 + 6 109.47 0.00154802 +---------------- Step 950000 ----- CPU = 3133.5687 (sec) ---------------- +TotEng = -3363.9380 KinEng = 689.6167 Temp = 318.3745 +PotEng = -4053.5547 E_bond = 0.6843 E_angle = 5.0815 +E_dihed = 0.2892 E_impro = 0.0000 E_vdwl = 746.7959 +E_coul = 14719.8440 E_long = -19526.2496 Press = -521.7596 +Volume = 10963.0504 +SHAKE stats (type/ave/delta) on step 955000 + 2 1.08999 1.54268e-06 + 4 0.944988 0 + 5 0.999989 6.76013e-06 + 6 109.47 0.000615191 +---------------- Step 955000 ----- CPU = 3149.8564 (sec) ---------------- +TotEng = -3397.9521 KinEng = 638.7729 Temp = 294.9015 +PotEng = -4036.7250 E_bond = 0.2387 E_angle = 5.3141 +E_dihed = 0.4905 E_impro = 0.0000 E_vdwl = 748.3423 +E_coul = 14734.3037 E_long = -19525.4142 Press = -621.1441 +Volume = 11011.9054 +SHAKE stats (type/ave/delta) on step 960000 + 2 1.08999 1.506e-06 + 4 0.944992 0 + 5 0.999993 6.15893e-06 + 6 109.47 0.000526955 +---------------- Step 960000 ----- CPU = 3166.1722 (sec) ---------------- +TotEng = -3400.9778 KinEng = 658.9920 Temp = 304.2360 +PotEng = -4059.9698 E_bond = 1.3533 E_angle = 2.9441 +E_dihed = 0.2100 E_impro = 0.0000 E_vdwl = 818.3035 +E_coul = 14641.4416 E_long = -19524.2222 Press = 700.8954 +Volume = 10875.6193 +SHAKE stats (type/ave/delta) on step 965000 + 2 1.08998 3.78615e-06 + 4 0.944981 0 + 5 0.999979 5.8408e-06 + 6 109.47 0.000831224 +---------------- Step 965000 ----- CPU = 3182.3475 (sec) ---------------- +TotEng = -3386.4450 KinEng = 637.5171 Temp = 294.3217 +PotEng = -4023.9622 E_bond = 0.1587 E_angle = 5.9088 +E_dihed = 1.0456 E_impro = 0.0000 E_vdwl = 789.8700 +E_coul = 14702.1048 E_long = -19523.0500 Press = 306.5202 +Volume = 10894.0080 +SHAKE stats (type/ave/delta) on step 970000 + 2 1.09005 5.9106e-06 4 0.945047 0 - 5 1.00005 5.57081e-06 - 6 109.47 0.000649677 ----------------- Step 2490000 ----- CPU = 6987.8040 (sec) ---------------- -TotEng = -3322.9044 KinEng = 655.3816 Temp = 302.5692 -PotEng = -3978.2860 E_bond = 0.0787 E_angle = 4.3430 -E_dihed = 0.1681 E_impro = 0.0000 E_vdwl = 738.0044 -E_coul = 14764.4706 E_long = -19485.3508 Press = 29.2231 -Volume = 10846.4900 -SHAKE stats (type/ave/delta) on step 2495000 - 2 1.08997 1.25964e-06 + 5 1.00005 1.28707e-05 + 6 109.47 0.000995616 +---------------- Step 970000 ----- CPU = 3198.9088 (sec) ---------------- +TotEng = -3440.5933 KinEng = 641.7637 Temp = 296.2822 +PotEng = -4082.3570 E_bond = 0.8048 E_angle = 6.7757 +E_dihed = 2.1596 E_impro = 0.0000 E_vdwl = 732.5946 +E_coul = 14701.5723 E_long = -19526.2640 Press = -1179.8510 +Volume = 10908.5634 +SHAKE stats (type/ave/delta) on step 975000 + 2 1.08998 3.0767e-06 + 4 0.94498 0 + 5 0.999982 9.25485e-06 + 6 109.47 0.000720288 +---------------- Step 975000 ----- CPU = 3215.3870 (sec) ---------------- +TotEng = -3317.1708 KinEng = 678.3182 Temp = 313.1583 +PotEng = -3995.4889 E_bond = 6.2728 E_angle = 7.1562 +E_dihed = 2.5611 E_impro = 0.0000 E_vdwl = 744.4281 +E_coul = 14767.8965 E_long = -19523.8037 Press = -437.9984 +Volume = 10907.4808 +SHAKE stats (type/ave/delta) on step 980000 + 2 1.09004 5.42291e-07 + 4 0.945037 0 + 5 1.00004 3.42452e-06 + 6 109.47 0.000380795 +---------------- Step 980000 ----- CPU = 3232.0154 (sec) ---------------- +TotEng = -3329.4174 KinEng = 688.4877 Temp = 317.8532 +PotEng = -4017.9051 E_bond = 1.4227 E_angle = 4.7828 +E_dihed = 1.8336 E_impro = 0.0000 E_vdwl = 750.8665 +E_coul = 14746.4104 E_long = -19523.2211 Press = -244.6664 +Volume = 11055.0860 +SHAKE stats (type/ave/delta) on step 985000 + 2 1.08988 2.29157e-06 + 4 0.944898 0 + 5 0.999893 9.72062e-06 + 6 109.47 0.0009346 +---------------- Step 985000 ----- CPU = 3248.7547 (sec) ---------------- +TotEng = -3356.9617 KinEng = 683.7414 Temp = 315.6620 +PotEng = -4040.7030 E_bond = 0.4169 E_angle = 5.6816 +E_dihed = 0.3756 E_impro = 0.0000 E_vdwl = 761.6914 +E_coul = 14715.3906 E_long = -19524.2592 Press = -592.2044 +Volume = 11357.5348 +SHAKE stats (type/ave/delta) on step 990000 + 2 1.09007 1.82742e-06 + 4 0.94506 0 + 5 1.00006 7.23065e-06 + 6 109.47 0.000522376 +---------------- Step 990000 ----- CPU = 3265.4852 (sec) ---------------- +TotEng = -3366.1447 KinEng = 635.0322 Temp = 293.1745 +PotEng = -4001.1769 E_bond = 0.2429 E_angle = 7.4957 +E_dihed = 0.9367 E_impro = 0.0000 E_vdwl = 725.8902 +E_coul = 14789.0544 E_long = -19524.7968 Press = -412.4462 +Volume = 10767.4879 +SHAKE stats (type/ave/delta) on step 995000 + 2 1.09001 3.00407e-06 + 4 0.945012 0 + 5 1.00001 9.2454e-06 + 6 109.47 0.000849454 +---------------- Step 995000 ----- CPU = 3282.0647 (sec) ---------------- +TotEng = -3397.5895 KinEng = 652.4218 Temp = 301.2027 +PotEng = -4050.0113 E_bond = 0.3135 E_angle = 4.6724 +E_dihed = 0.2348 E_impro = 0.0000 E_vdwl = 785.6046 +E_coul = 14683.3220 E_long = -19524.1585 Press = 119.0939 +Volume = 10937.9559 +SHAKE stats (type/ave/delta) on step 1000000 + 2 1.09002 1.36639e-06 + 4 0.94502 0 + 5 1.00002 4.99386e-06 + 6 109.47 0.000516248 +---------------- Step 1000000 ----- CPU = 3298.6513 (sec) ---------------- +TotEng = -3380.8802 KinEng = 642.9298 Temp = 296.8206 +PotEng = -4023.8100 E_bond = 0.0074 E_angle = 5.7883 +E_dihed = 0.8911 E_impro = 0.0000 E_vdwl = 752.4104 +E_coul = 14742.8641 E_long = -19525.7713 Press = -308.5799 +Volume = 11125.0815 +SHAKE stats (type/ave/delta) on step 1005000 + 2 1.09005 2.28211e-06 + 4 0.945045 0 + 5 1.00005 1.75358e-05 + 6 109.47 0.00149769 +---------------- Step 1005000 ----- CPU = 3314.3715 (sec) ---------------- +TotEng = -3368.0281 KinEng = 650.8883 Temp = 300.4948 +PotEng = -4018.9164 E_bond = 0.1499 E_angle = 4.8405 +E_dihed = 1.4136 E_impro = 0.0000 E_vdwl = 756.3772 +E_coul = 14738.2925 E_long = -19519.9901 Press = -395.4399 +Volume = 11077.4945 +SHAKE stats (type/ave/delta) on step 1010000 + 2 1.08988 2.4016e-06 + 4 0.944899 0 + 5 0.999894 6.46558e-06 + 6 109.47 0.000594353 +---------------- Step 1010000 ----- CPU = 3329.5195 (sec) ---------------- +TotEng = -3398.4506 KinEng = 642.8748 Temp = 296.7952 +PotEng = -4041.3254 E_bond = 0.2911 E_angle = 3.8428 +E_dihed = 0.6425 E_impro = 0.0000 E_vdwl = 743.0159 +E_coul = 14738.3983 E_long = -19527.5159 Press = -793.9780 +Volume = 11168.7927 +SHAKE stats (type/ave/delta) on step 1015000 + 2 1.09005 9.75408e-07 + 4 0.945044 0 + 5 1.00005 5.163e-06 + 6 109.47 0.000506878 +---------------- Step 1015000 ----- CPU = 3344.7240 (sec) ---------------- +TotEng = -3397.3610 KinEng = 631.7916 Temp = 291.6784 +PotEng = -4029.1526 E_bond = 0.1051 E_angle = 6.1331 +E_dihed = 0.5446 E_impro = 0.0000 E_vdwl = 771.9679 +E_coul = 14717.7420 E_long = -19525.6453 Press = -51.7216 +Volume = 11147.8820 +SHAKE stats (type/ave/delta) on step 1020000 + 2 1.08998 5.53921e-07 + 4 0.944981 0 + 5 0.999981 4.82816e-06 + 6 109.47 0.000430157 +---------------- Step 1020000 ----- CPU = 3359.8144 (sec) ---------------- +TotEng = -3404.3977 KinEng = 665.7679 Temp = 307.3642 +PotEng = -4070.1656 E_bond = 0.3144 E_angle = 3.5774 +E_dihed = 0.9551 E_impro = 0.0000 E_vdwl = 777.3560 +E_coul = 14671.1321 E_long = -19523.5006 Press = 68.1536 +Volume = 10844.1973 +SHAKE stats (type/ave/delta) on step 1025000 + 2 1.08985 5.23429e-06 + 4 0.944868 0 + 5 0.999862 7.48555e-06 + 6 109.47 0.000953885 +---------------- Step 1025000 ----- CPU = 3375.0325 (sec) ---------------- +TotEng = -3364.0236 KinEng = 664.8132 Temp = 306.9235 +PotEng = -4028.8368 E_bond = 0.1305 E_angle = 4.4480 +E_dihed = 0.2024 E_impro = 0.0000 E_vdwl = 771.0231 +E_coul = 14720.0976 E_long = -19524.7384 Press = 348.8909 +Volume = 10752.7136 +SHAKE stats (type/ave/delta) on step 1030000 + 2 1.09004 6.34576e-07 + 4 0.945038 0 + 5 1.00004 6.15974e-06 + 6 109.47 0.000419683 +---------------- Step 1030000 ----- CPU = 3391.6579 (sec) ---------------- +TotEng = -3350.5503 KinEng = 642.1776 Temp = 296.4733 +PotEng = -3992.7279 E_bond = 0.8846 E_angle = 3.9627 +E_dihed = 0.2099 E_impro = 0.0000 E_vdwl = 732.8094 +E_coul = 14792.0858 E_long = -19522.6803 Press = -829.7627 +Volume = 11297.1988 +SHAKE stats (type/ave/delta) on step 1035000 + 2 1.09011 2.02482e-07 + 4 0.945098 0 + 5 1.0001 4.15356e-06 + 6 109.47 0.000415249 +---------------- Step 1035000 ----- CPU = 3408.0592 (sec) ---------------- +TotEng = -3387.4099 KinEng = 637.4743 Temp = 294.3020 +PotEng = -4024.8843 E_bond = 0.4378 E_angle = 4.6235 +E_dihed = 1.2997 E_impro = 0.0000 E_vdwl = 862.3947 +E_coul = 14630.8725 E_long = -19524.5125 Press = 2063.8693 +Volume = 10828.0933 +SHAKE stats (type/ave/delta) on step 1040000 + 2 1.09015 1.80267e-06 + 4 0.945131 2.88658e-15 + 5 1.00014 6.02072e-06 + 6 109.47 0.000832158 +---------------- Step 1040000 ----- CPU = 3424.4496 (sec) ---------------- +TotEng = -3396.5195 KinEng = 661.6677 Temp = 305.4713 +PotEng = -4058.1872 E_bond = 1.4169 E_angle = 5.5218 +E_dihed = 0.8288 E_impro = 0.0000 E_vdwl = 720.1897 +E_coul = 14738.8871 E_long = -19525.0315 Press = -802.0783 +Volume = 10768.8187 +SHAKE stats (type/ave/delta) on step 1045000 + 2 1.08994 4.62007e-07 + 4 0.944944 0 + 5 0.999945 5.94254e-06 + 6 109.47 0.000460563 +---------------- Step 1045000 ----- CPU = 3441.0998 (sec) ---------------- +TotEng = -3354.8448 KinEng = 639.4938 Temp = 295.2343 +PotEng = -3994.3386 E_bond = 0.6262 E_angle = 2.5661 +E_dihed = 1.0200 E_impro = 0.0000 E_vdwl = 744.2747 +E_coul = 14781.6909 E_long = -19524.5165 Press = -267.2702 +Volume = 11097.2857 +SHAKE stats (type/ave/delta) on step 1050000 + 2 1.09002 1.77688e-06 + 4 0.945015 0 + 5 1.00002 6.21124e-06 + 6 109.47 0.0005613 +---------------- Step 1050000 ----- CPU = 3457.7341 (sec) ---------------- +TotEng = -3354.1464 KinEng = 670.3131 Temp = 309.4626 +PotEng = -4024.4594 E_bond = 0.1596 E_angle = 3.5052 +E_dihed = 0.1054 E_impro = 0.0000 E_vdwl = 717.1682 +E_coul = 14780.8763 E_long = -19526.2740 Press = -842.5363 +Volume = 10942.8533 +SHAKE stats (type/ave/delta) on step 1055000 + 2 1.09 1.01191e-06 + 4 0.945002 0 + 5 1 4.26392e-06 + 6 109.47 0.00041179 +---------------- Step 1055000 ----- CPU = 3474.8382 (sec) ---------------- +TotEng = -3314.4991 KinEng = 661.6376 Temp = 305.4574 +PotEng = -3976.1367 E_bond = 0.9339 E_angle = 5.1167 +E_dihed = 1.1705 E_impro = 0.0000 E_vdwl = 751.7626 +E_coul = 14786.9876 E_long = -19522.1081 Press = -148.8833 +Volume = 10998.6827 +SHAKE stats (type/ave/delta) on step 1060000 + 2 1.09005 5.95885e-07 + 4 0.94504 0 + 5 1.00004 3.80838e-06 + 6 109.47 0.00038487 +---------------- Step 1060000 ----- CPU = 3491.5579 (sec) ---------------- +TotEng = -3423.5602 KinEng = 634.2410 Temp = 292.8092 +PotEng = -4057.8012 E_bond = 0.2930 E_angle = 4.6402 +E_dihed = 0.0771 E_impro = 0.0000 E_vdwl = 818.6353 +E_coul = 14639.3509 E_long = -19520.7976 Press = 1171.2943 +Volume = 10782.0686 +SHAKE stats (type/ave/delta) on step 1065000 + 2 1.08997 2.44085e-06 + 4 0.94497 0 + 5 0.999976 1.01829e-05 + 6 109.47 0.000910404 +---------------- Step 1065000 ----- CPU = 3508.3561 (sec) ---------------- +TotEng = -3362.1703 KinEng = 663.6927 Temp = 306.4062 +PotEng = -4025.8630 E_bond = 0.7454 E_angle = 4.6698 +E_dihed = 2.3126 E_impro = 0.0000 E_vdwl = 836.7001 +E_coul = 14650.6348 E_long = -19520.9258 Press = 1358.0191 +Volume = 10970.5863 +SHAKE stats (type/ave/delta) on step 1070000 + 2 1.09021 4.54347e-06 + 4 0.945179 0 + 5 1.00019 1.47392e-05 + 6 109.47 0.00106416 +---------------- Step 1070000 ----- CPU = 3525.2704 (sec) ---------------- +TotEng = -3353.9716 KinEng = 655.0782 Temp = 302.4291 +PotEng = -4009.0499 E_bond = 0.0775 E_angle = 4.0392 +E_dihed = 0.5474 E_impro = 0.0000 E_vdwl = 820.6281 +E_coul = 14689.5257 E_long = -19523.8678 Press = 1265.5476 +Volume = 10870.8990 +SHAKE stats (type/ave/delta) on step 1075000 + 2 1.09007 1.22088e-07 + 4 0.945059 0 + 5 1.00006 4.16374e-06 + 6 109.47 0.000363854 +---------------- Step 1075000 ----- CPU = 3541.9200 (sec) ---------------- +TotEng = -3370.5180 KinEng = 636.8734 Temp = 294.0245 +PotEng = -4007.3914 E_bond = 0.8454 E_angle = 3.4771 +E_dihed = 0.3834 E_impro = 0.0000 E_vdwl = 748.7550 +E_coul = 14764.4846 E_long = -19525.3370 Press = -3.6569 +Volume = 10770.8368 +SHAKE stats (type/ave/delta) on step 1080000 + 2 1.09005 1.84602e-06 + 4 0.945039 0 + 5 1.00004 4.03631e-06 + 6 109.47 0.000452812 +---------------- Step 1080000 ----- CPU = 3558.3093 (sec) ---------------- +TotEng = -3411.4353 KinEng = 664.1013 Temp = 306.5948 +PotEng = -4075.5366 E_bond = 0.1564 E_angle = 2.4868 +E_dihed = 0.0771 E_impro = 0.0000 E_vdwl = 744.8894 +E_coul = 14699.8593 E_long = -19523.0056 Press = -717.9998 +Volume = 10936.6727 +SHAKE stats (type/ave/delta) on step 1085000 + 2 1.08994 1.99746e-06 + 4 0.94495 0 + 5 0.999948 5.1267e-06 + 6 109.47 0.000534221 +---------------- Step 1085000 ----- CPU = 3574.7260 (sec) ---------------- +TotEng = -3407.9067 KinEng = 628.1334 Temp = 289.9895 +PotEng = -4036.0400 E_bond = 1.7512 E_angle = 5.2693 +E_dihed = 0.1399 E_impro = 0.0000 E_vdwl = 737.7778 +E_coul = 14744.0619 E_long = -19525.0403 Press = -928.6973 +Volume = 11113.9154 +SHAKE stats (type/ave/delta) on step 1090000 + 2 1.09004 1.09389e-07 + 4 0.945032 0 + 5 1.00004 4.71993e-06 + 6 109.47 0.000385644 +---------------- Step 1090000 ----- CPU = 3590.9705 (sec) ---------------- +TotEng = -3359.9355 KinEng = 649.6762 Temp = 299.9352 +PotEng = -4009.6117 E_bond = 0.6470 E_angle = 1.7693 +E_dihed = 0.4077 E_impro = 0.0000 E_vdwl = 726.8899 +E_coul = 14783.8351 E_long = -19523.1606 Press = -1032.0813 +Volume = 11058.0274 +SHAKE stats (type/ave/delta) on step 1095000 + 2 1.09011 1.05272e-06 + 4 0.945095 0 + 5 1.0001 7.41993e-06 + 6 109.47 0.000595947 +---------------- Step 1095000 ----- CPU = 3607.6982 (sec) ---------------- +TotEng = -3360.2672 KinEng = 645.0979 Temp = 297.8215 +PotEng = -4005.3651 E_bond = 0.6765 E_angle = 2.8551 +E_dihed = 1.1523 E_impro = 0.0000 E_vdwl = 756.9637 +E_coul = 14755.9489 E_long = -19522.9616 Press = 212.5139 +Volume = 10814.8951 +SHAKE stats (type/ave/delta) on step 1100000 + 2 1.09015 9.60795e-07 + 4 0.945128 0 + 5 1.00014 1.00661e-05 + 6 109.47 0.000859949 +---------------- Step 1100000 ----- CPU = 3624.4488 (sec) ---------------- +TotEng = -3421.4263 KinEng = 620.4160 Temp = 286.4267 +PotEng = -4041.8422 E_bond = 0.8236 E_angle = 1.7683 +E_dihed = 0.4642 E_impro = 0.0000 E_vdwl = 739.9825 +E_coul = 14740.6369 E_long = -19525.5177 Press = -765.4208 +Volume = 11020.4243 +SHAKE stats (type/ave/delta) on step 1105000 + 2 1.09017 8.81341e-07 + 4 0.945146 0 + 5 1.00016 7.17078e-06 + 6 109.47 0.00059813 +---------------- Step 1105000 ----- CPU = 3641.2042 (sec) ---------------- +TotEng = -3417.7116 KinEng = 645.6801 Temp = 298.0903 +PotEng = -4063.3917 E_bond = 0.0800 E_angle = 4.5605 +E_dihed = 0.1916 E_impro = 0.0000 E_vdwl = 827.1166 +E_coul = 14629.4474 E_long = -19524.7879 Press = 1281.4883 +Volume = 10754.0974 +SHAKE stats (type/ave/delta) on step 1110000 + 2 1.08993 8.52954e-07 + 4 0.944939 0 + 5 0.999936 5.1912e-06 + 6 109.47 0.000505847 +---------------- Step 1110000 ----- CPU = 3657.6685 (sec) ---------------- +TotEng = -3417.4796 KinEng = 659.2545 Temp = 304.3572 +PotEng = -4076.7341 E_bond = 0.1612 E_angle = 2.1875 +E_dihed = 1.0976 E_impro = 0.0000 E_vdwl = 829.1904 +E_coul = 14617.4785 E_long = -19526.8493 Press = 1011.8701 +Volume = 10902.8054 +SHAKE stats (type/ave/delta) on step 1115000 + 2 1.09 2.61116e-06 + 4 0.944999 0 + 5 1 6.21941e-06 + 6 109.47 0.000602474 +---------------- Step 1115000 ----- CPU = 3673.8831 (sec) ---------------- +TotEng = -3403.0641 KinEng = 643.2728 Temp = 296.9790 +PotEng = -4046.3370 E_bond = 0.0305 E_angle = 0.9890 +E_dihed = 0.0482 E_impro = 0.0000 E_vdwl = 780.0950 +E_coul = 14697.1673 E_long = -19524.6670 Press = 134.4408 +Volume = 10960.3891 +SHAKE stats (type/ave/delta) on step 1120000 + 2 1.09015 1.37766e-06 + 4 0.945129 0 + 5 1.00014 1.09699e-05 + 6 109.47 0.000946912 +---------------- Step 1120000 ----- CPU = 3690.3443 (sec) ---------------- +TotEng = -3345.8560 KinEng = 648.6672 Temp = 299.4693 +PotEng = -3994.5232 E_bond = 0.3345 E_angle = 3.9107 +E_dihed = 0.0159 E_impro = 0.0000 E_vdwl = 753.0092 +E_coul = 14771.9709 E_long = -19523.7644 Press = 82.9457 +Volume = 10935.2445 +SHAKE stats (type/ave/delta) on step 1125000 + 2 1.09009 3.1776e-07 + 4 0.945081 0 + 5 1.00009 4.85195e-06 + 6 109.47 0.000422418 +---------------- Step 1125000 ----- CPU = 3706.7339 (sec) ---------------- +TotEng = -3347.5456 KinEng = 655.2565 Temp = 302.5114 +PotEng = -4002.8021 E_bond = 0.2165 E_angle = 2.7227 +E_dihed = 0.1174 E_impro = 0.0000 E_vdwl = 746.8605 +E_coul = 14769.6161 E_long = -19522.3353 Press = -656.6968 +Volume = 11319.2121 +SHAKE stats (type/ave/delta) on step 1130000 + 2 1.09001 1.2166e-06 + 4 0.945008 0 + 5 1.00001 9.93435e-06 + 6 109.47 0.000960865 +---------------- Step 1130000 ----- CPU = 3721.5699 (sec) ---------------- +TotEng = -3317.9947 KinEng = 683.7072 Temp = 315.6462 +PotEng = -4001.7020 E_bond = 0.1041 E_angle = 2.4532 +E_dihed = 0.5045 E_impro = 0.0000 E_vdwl = 767.7836 +E_coul = 14750.5757 E_long = -19523.1230 Press = 233.6592 +Volume = 10990.4343 +SHAKE stats (type/ave/delta) on step 1135000 + 2 1.0899 1.55534e-06 + 4 0.944911 0 + 5 0.999907 7.4891e-06 + 6 109.47 0.000965492 +---------------- Step 1135000 ----- CPU = 3736.5349 (sec) ---------------- +TotEng = -3278.9889 KinEng = 689.6615 Temp = 318.3951 +PotEng = -3968.6504 E_bond = 0.8713 E_angle = 1.5618 +E_dihed = 0.8980 E_impro = 0.0000 E_vdwl = 744.2355 +E_coul = 14807.5968 E_long = -19523.8138 Press = -90.6912 +Volume = 11188.5728 +SHAKE stats (type/ave/delta) on step 1140000 + 2 1.09001 7.89211e-07 + 4 0.94501 0 + 5 1.00001 7.87719e-06 + 6 109.47 0.000709081 +---------------- Step 1140000 ----- CPU = 3751.5334 (sec) ---------------- +TotEng = -3376.6841 KinEng = 658.3397 Temp = 303.9349 +PotEng = -4035.0238 E_bond = 0.5197 E_angle = 1.9383 +E_dihed = 1.7520 E_impro = 0.0000 E_vdwl = 755.7191 +E_coul = 14732.2802 E_long = -19527.2331 Press = -626.7310 +Volume = 11335.3883 +SHAKE stats (type/ave/delta) on step 1145000 + 2 1.09001 2.31218e-06 + 4 0.945011 0 + 5 1.00001 9.91219e-06 + 6 109.47 0.000744213 +---------------- Step 1145000 ----- CPU = 3766.5593 (sec) ---------------- +TotEng = -3369.6232 KinEng = 659.4521 Temp = 304.4484 +PotEng = -4029.0753 E_bond = 0.0864 E_angle = 3.4773 +E_dihed = 0.0931 E_impro = 0.0000 E_vdwl = 736.7010 +E_coul = 14754.1339 E_long = -19523.5670 Press = -705.7880 +Volume = 11145.8573 +SHAKE stats (type/ave/delta) on step 1150000 + 2 1.09012 5.95695e-07 + 4 0.945106 0 + 5 1.00011 4.59104e-06 + 6 109.47 0.000453891 +---------------- Step 1150000 ----- CPU = 3781.7321 (sec) ---------------- +TotEng = -3402.3865 KinEng = 643.0995 Temp = 296.8989 +PotEng = -4045.4861 E_bond = 0.3145 E_angle = 4.2090 +E_dihed = 0.2101 E_impro = 0.0000 E_vdwl = 745.4433 +E_coul = 14728.4950 E_long = -19524.1579 Press = -512.2855 +Volume = 10862.5251 +SHAKE stats (type/ave/delta) on step 1155000 + 2 1.09006 1.99516e-06 + 4 0.945054 0 + 5 1.00006 6.82667e-06 + 6 109.47 0.000631343 +---------------- Step 1155000 ----- CPU = 3798.3747 (sec) ---------------- +TotEng = -3362.0023 KinEng = 667.5919 Temp = 308.2063 +PotEng = -4029.5942 E_bond = 0.8336 E_angle = 2.2560 +E_dihed = 0.5763 E_impro = 0.0000 E_vdwl = 716.7467 +E_coul = 14773.8438 E_long = -19523.8506 Press = -827.0709 +Volume = 10886.4316 +SHAKE stats (type/ave/delta) on step 1160000 + 2 1.08997 2.27911e-07 + 4 0.944977 0 + 5 0.999977 5.19428e-06 + 6 109.47 0.000375749 +---------------- Step 1160000 ----- CPU = 3814.7923 (sec) ---------------- +TotEng = -3394.9746 KinEng = 665.1052 Temp = 307.0583 +PotEng = -4060.0797 E_bond = 0.7784 E_angle = 3.2608 +E_dihed = 0.1957 E_impro = 0.0000 E_vdwl = 775.2830 +E_coul = 14685.1739 E_long = -19524.7715 Press = -436.7963 +Volume = 11127.0798 +SHAKE stats (type/ave/delta) on step 1165000 + 2 1.09013 3.88519e-06 + 4 0.945114 0 + 5 1.00012 1.0571e-05 + 6 109.47 0.00103742 +---------------- Step 1165000 ----- CPU = 3831.6316 (sec) ---------------- +TotEng = -3353.9048 KinEng = 664.3244 Temp = 306.6978 +PotEng = -4018.2292 E_bond = 0.1325 E_angle = 1.5694 +E_dihed = 1.3635 E_impro = 0.0000 E_vdwl = 779.4191 +E_coul = 14723.1888 E_long = -19523.9025 Press = 270.0670 +Volume = 10945.6937 +SHAKE stats (type/ave/delta) on step 1170000 + 2 1.09005 3.8644e-07 + 4 0.945042 0 + 5 1.00004 4.62041e-06 + 6 109.47 0.000431258 +---------------- Step 1170000 ----- CPU = 3848.9152 (sec) ---------------- +TotEng = -3351.1922 KinEng = 647.7170 Temp = 299.0307 +PotEng = -3998.9092 E_bond = 1.2157 E_angle = 2.8447 +E_dihed = 0.4480 E_impro = 0.0000 E_vdwl = 793.8338 +E_coul = 14726.1766 E_long = -19523.4280 Press = 1202.8579 +Volume = 10832.0432 +SHAKE stats (type/ave/delta) on step 1175000 + 2 1.08993 6.85517e-08 + 4 0.944937 0 + 5 0.999935 4.32741e-06 + 6 109.47 0.000393249 +---------------- Step 1175000 ----- CPU = 3866.1186 (sec) ---------------- +TotEng = -3338.5948 KinEng = 644.4915 Temp = 297.5415 +PotEng = -3983.0862 E_bond = 0.1460 E_angle = 3.4820 +E_dihed = 2.2367 E_impro = 0.0000 E_vdwl = 769.8728 +E_coul = 14765.5052 E_long = -19524.3289 Press = 189.9822 +Volume = 11129.9930 +SHAKE stats (type/ave/delta) on step 1180000 + 2 1.09007 3.85074e-06 + 4 0.945058 0 + 5 1.00006 8.18303e-06 + 6 109.47 0.000905731 +---------------- Step 1180000 ----- CPU = 3883.2106 (sec) ---------------- +TotEng = -3440.3838 KinEng = 617.0614 Temp = 284.8779 +PotEng = -4057.4451 E_bond = 0.0156 E_angle = 2.6014 +E_dihed = 1.1745 E_impro = 0.0000 E_vdwl = 768.5778 +E_coul = 14694.5487 E_long = -19524.3629 Press = -508.2528 +Volume = 11152.3109 +SHAKE stats (type/ave/delta) on step 1185000 + 2 1.08975 3.05759e-07 + 4 0.944783 0 + 5 0.999771 5.22351e-06 + 6 109.47 0.000449342 +---------------- Step 1185000 ----- CPU = 3900.1763 (sec) ---------------- +TotEng = -3434.4232 KinEng = 643.0579 Temp = 296.8797 +PotEng = -4077.4811 E_bond = 0.5322 E_angle = 3.0963 +E_dihed = 0.7799 E_impro = 0.0000 E_vdwl = 806.4463 +E_coul = 14635.9017 E_long = -19524.2375 Press = 523.7623 +Volume = 10842.4295 +SHAKE stats (type/ave/delta) on step 1190000 + 2 1.08996 1.35018e-07 + 4 0.944969 0 + 5 0.999968 3.88259e-06 + 6 109.47 0.00035344 +---------------- Step 1190000 ----- CPU = 3917.0298 (sec) ---------------- +TotEng = -3352.7426 KinEng = 640.3305 Temp = 295.6206 +PotEng = -3993.0731 E_bond = 1.3545 E_angle = 3.0150 +E_dihed = 0.2696 E_impro = 0.0000 E_vdwl = 755.1235 +E_coul = 14768.3223 E_long = -19521.1581 Press = -32.5688 +Volume = 10830.6377 +SHAKE stats (type/ave/delta) on step 1195000 + 2 1.09006 1.2336e-06 + 4 0.945054 0 + 5 1.00006 5.83057e-06 + 6 109.47 0.000598144 +---------------- Step 1195000 ----- CPU = 3934.1968 (sec) ---------------- +TotEng = -3374.4941 KinEng = 645.5365 Temp = 298.0240 +PotEng = -4020.0306 E_bond = 0.1162 E_angle = 3.1464 +E_dihed = 1.9957 E_impro = 0.0000 E_vdwl = 859.3429 +E_coul = 14637.4732 E_long = -19522.1050 Press = 1840.6059 +Volume = 10955.5015 +SHAKE stats (type/ave/delta) on step 1200000 + 2 1.09005 1.55661e-06 + 4 0.945047 0 + 5 1.00005 7.80357e-06 + 6 109.47 0.000830719 +---------------- Step 1200000 ----- CPU = 3951.1456 (sec) ---------------- +TotEng = -3432.7880 KinEng = 615.7996 Temp = 284.2954 +PotEng = -4048.5877 E_bond = 0.0331 E_angle = 4.1294 +E_dihed = 1.3062 E_impro = 0.0000 E_vdwl = 795.6827 +E_coul = 14675.0404 E_long = -19524.7794 Press = 246.8172 +Volume = 11011.1431 +SHAKE stats (type/ave/delta) on step 1205000 + 2 1.08991 1.90617e-06 + 4 0.944921 0 + 5 0.999916 7.52115e-06 + 6 109.47 0.00054864 +---------------- Step 1205000 ----- CPU = 3968.0103 (sec) ---------------- +TotEng = -3428.4699 KinEng = 638.2607 Temp = 294.6650 +PotEng = -4066.7306 E_bond = 0.0328 E_angle = 3.5389 +E_dihed = 0.3174 E_impro = 0.0000 E_vdwl = 815.5641 +E_coul = 14639.0603 E_long = -19525.2441 Press = 725.0779 +Volume = 10821.1486 +SHAKE stats (type/ave/delta) on step 1210000 + 2 1.08992 3.90509e-06 + 4 0.944933 0 + 5 0.999931 1.41585e-05 + 6 109.47 0.00114954 +---------------- Step 1210000 ----- CPU = 3984.8189 (sec) ---------------- +TotEng = -3366.9977 KinEng = 680.7991 Temp = 314.3037 +PotEng = -4047.7968 E_bond = 3.1787 E_angle = 2.8881 +E_dihed = 0.6284 E_impro = 0.0000 E_vdwl = 804.0782 +E_coul = 14669.4564 E_long = -19528.0267 Press = 664.5450 +Volume = 10872.0865 +SHAKE stats (type/ave/delta) on step 1215000 + 2 1.0901 9.34809e-07 + 4 0.945083 0 + 5 1.00009 8.55721e-06 + 6 109.47 0.000978487 +---------------- Step 1215000 ----- CPU = 4001.8438 (sec) ---------------- +TotEng = -3413.1750 KinEng = 631.8620 Temp = 291.7109 +PotEng = -4045.0370 E_bond = 0.1899 E_angle = 3.9574 +E_dihed = 0.5934 E_impro = 0.0000 E_vdwl = 743.9580 +E_coul = 14732.6945 E_long = -19526.4303 Press = -1056.0550 +Volume = 11187.1426 +SHAKE stats (type/ave/delta) on step 1220000 + 2 1.08998 2.22955e-07 + 4 0.944983 0 + 5 0.999983 4.06522e-06 + 6 109.47 0.000394718 +---------------- Step 1220000 ----- CPU = 4018.4547 (sec) ---------------- +TotEng = -3363.4336 KinEng = 636.7840 Temp = 293.9832 +PotEng = -4000.2176 E_bond = 0.5144 E_angle = 2.2920 +E_dihed = 1.4148 E_impro = 0.0000 E_vdwl = 772.9700 +E_coul = 14744.3724 E_long = -19521.7812 Press = -3.0309 +Volume = 11146.2365 +SHAKE stats (type/ave/delta) on step 1225000 + 2 1.08992 2.28149e-06 + 4 0.944936 0 + 5 0.999931 8.10461e-06 + 6 109.47 0.000861011 +---------------- Step 1225000 ----- CPU = 4035.0031 (sec) ---------------- +TotEng = -3310.2750 KinEng = 632.8706 Temp = 292.1766 +PotEng = -3943.1456 E_bond = 0.5021 E_angle = 4.2250 +E_dihed = 0.4347 E_impro = 0.0000 E_vdwl = 709.6361 +E_coul = 14863.5973 E_long = -19521.5408 Press = -832.7902 +Volume = 11310.5194 +SHAKE stats (type/ave/delta) on step 1230000 + 2 1.09012 9.77114e-07 + 4 0.945101 0 + 5 1.00011 5.4716e-06 + 6 109.47 0.000506292 +---------------- Step 1230000 ----- CPU = 4051.8430 (sec) ---------------- +TotEng = -3448.3081 KinEng = 614.3877 Temp = 283.6436 +PotEng = -4062.6958 E_bond = 0.0962 E_angle = 2.9398 +E_dihed = 0.6297 E_impro = 0.0000 E_vdwl = 753.2477 +E_coul = 14704.5917 E_long = -19524.2008 Press = -540.8856 +Volume = 10904.4334 +SHAKE stats (type/ave/delta) on step 1235000 + 2 1.08987 4.4363e-08 + 4 0.944889 1.33227e-15 + 5 0.999883 3.51542e-06 + 6 109.47 0.00034192 +---------------- Step 1235000 ----- CPU = 4068.9623 (sec) ---------------- +TotEng = -3355.4063 KinEng = 626.7252 Temp = 289.3394 +PotEng = -3982.1316 E_bond = 0.8245 E_angle = 4.2592 +E_dihed = 0.4020 E_impro = 0.0000 E_vdwl = 723.4166 +E_coul = 14812.9143 E_long = -19523.9483 Press = -787.8209 +Volume = 11056.4205 +SHAKE stats (type/ave/delta) on step 1240000 + 2 1.09004 1.62134e-06 + 4 0.945038 0 + 5 1.00004 7.50698e-06 + 6 109.47 0.00065819 +---------------- Step 1240000 ----- CPU = 4086.3091 (sec) ---------------- +TotEng = -3404.5529 KinEng = 643.9167 Temp = 297.2762 +PotEng = -4048.4696 E_bond = 0.8233 E_angle = 1.5767 +E_dihed = 1.4224 E_impro = 0.0000 E_vdwl = 778.4402 +E_coul = 14692.2048 E_long = -19522.9370 Press = -368.7618 +Volume = 11076.6397 +SHAKE stats (type/ave/delta) on step 1245000 + 2 1.0901 1.18988e-06 + 4 0.945088 0 + 5 1.00009 7.06542e-06 + 6 109.47 0.000578272 +---------------- Step 1245000 ----- CPU = 4103.4942 (sec) ---------------- +TotEng = -3358.4374 KinEng = 668.4023 Temp = 308.5804 +PotEng = -4026.8397 E_bond = 0.0349 E_angle = 2.6226 +E_dihed = 2.0269 E_impro = 0.0000 E_vdwl = 779.7504 +E_coul = 14711.6407 E_long = -19522.9153 Press = 269.0784 +Volume = 11029.1468 +SHAKE stats (type/ave/delta) on step 1250000 + 2 1.09001 4.08812e-07 + 4 0.945013 0 + 5 1.00001 4.83964e-06 + 6 109.47 0.000627478 +---------------- Step 1250000 ----- CPU = 4121.2543 (sec) ---------------- +TotEng = -3396.9100 KinEng = 616.4603 Temp = 284.6005 +PotEng = -4013.3703 E_bond = 0.0871 E_angle = 3.2873 +E_dihed = 0.4459 E_impro = 0.0000 E_vdwl = 738.0644 +E_coul = 14769.3917 E_long = -19524.6467 Press = -462.7226 +Volume = 10954.1448 +SHAKE stats (type/ave/delta) on step 1255000 + 2 1.08996 3.18455e-06 + 4 0.944961 0 + 5 0.99996 7.76084e-06 + 6 109.47 0.000573823 +---------------- Step 1255000 ----- CPU = 4136.8277 (sec) ---------------- +TotEng = -3300.0040 KinEng = 681.8152 Temp = 314.7728 +PotEng = -3981.8192 E_bond = 0.1994 E_angle = 0.8537 +E_dihed = 0.3805 E_impro = 0.0000 E_vdwl = 735.6348 +E_coul = 14804.1021 E_long = -19522.9898 Press = 83.8927 +Volume = 10846.0186 +SHAKE stats (type/ave/delta) on step 1260000 + 2 1.0901 1.7297e-07 + 4 0.945084 0 + 5 1.00009 4.39922e-06 + 6 109.47 0.000440403 +---------------- Step 1260000 ----- CPU = 4152.3218 (sec) ---------------- +TotEng = -3366.5969 KinEng = 670.7657 Temp = 309.6716 +PotEng = -4037.3626 E_bond = 0.0650 E_angle = 2.5157 +E_dihed = 0.3666 E_impro = 0.0000 E_vdwl = 770.0267 +E_coul = 14713.4353 E_long = -19523.7719 Press = 17.2912 +Volume = 11025.0905 +SHAKE stats (type/ave/delta) on step 1265000 + 2 1.08988 4.30788e-07 + 4 0.944894 0 + 5 0.999889 4.31999e-06 + 6 109.47 0.000522542 +---------------- Step 1265000 ----- CPU = 4168.0846 (sec) ---------------- +TotEng = -3358.7946 KinEng = 646.7310 Temp = 298.5755 +PotEng = -4005.5255 E_bond = 0.5896 E_angle = 3.9604 +E_dihed = 0.3155 E_impro = 0.0000 E_vdwl = 766.8548 +E_coul = 14748.3282 E_long = -19525.5741 Press = 31.0163 +Volume = 11191.9174 +SHAKE stats (type/ave/delta) on step 1270000 + 2 1.09008 1.05021e-06 + 4 0.945072 0 + 5 1.00008 4.92497e-06 + 6 109.47 0.000512309 +---------------- Step 1270000 ----- CPU = 4183.7462 (sec) ---------------- +TotEng = -3404.8662 KinEng = 603.2607 Temp = 278.5066 +PotEng = -4008.1269 E_bond = 1.3177 E_angle = 3.2413 +E_dihed = 0.1091 E_impro = 0.0000 E_vdwl = 713.3396 +E_coul = 14798.3596 E_long = -19524.4943 Press = -762.6219 +Volume = 10817.6026 +SHAKE stats (type/ave/delta) on step 1275000 + 2 1.0901 4.18774e-07 + 4 0.945088 0 + 5 1.00009 4.20178e-06 + 6 109.47 0.000405846 +---------------- Step 1275000 ----- CPU = 4199.0309 (sec) ---------------- +TotEng = -3349.5121 KinEng = 671.5350 Temp = 310.0267 +PotEng = -4021.0471 E_bond = 0.0409 E_angle = 2.7198 +E_dihed = 1.0659 E_impro = 0.0000 E_vdwl = 722.2452 +E_coul = 14777.3812 E_long = -19524.5001 Press = -782.5402 +Volume = 10970.1084 +SHAKE stats (type/ave/delta) on step 1280000 + 2 1.09002 1.92913e-07 + 4 0.945013 0 + 5 1.00001 6.00802e-06 + 6 109.47 0.000487247 +---------------- Step 1280000 ----- CPU = 4216.0014 (sec) ---------------- +TotEng = -3370.9088 KinEng = 636.7982 Temp = 293.9898 +PotEng = -4007.7070 E_bond = 0.2342 E_angle = 1.8030 +E_dihed = 1.3353 E_impro = 0.0000 E_vdwl = 769.9800 +E_coul = 14742.1660 E_long = -19523.2256 Press = 39.5798 +Volume = 11071.8725 +SHAKE stats (type/ave/delta) on step 1285000 + 2 1.08999 8.68274e-07 + 4 0.94499 0 + 5 0.99999 6.60066e-06 + 6 109.47 0.000492576 +---------------- Step 1285000 ----- CPU = 4232.7235 (sec) ---------------- +TotEng = -3372.3959 KinEng = 601.3654 Temp = 277.6316 +PotEng = -3973.7613 E_bond = 0.4417 E_angle = 3.0061 +E_dihed = 1.3510 E_impro = 0.0000 E_vdwl = 747.5010 +E_coul = 14800.6466 E_long = -19526.7078 Press = 37.8027 +Volume = 10898.9260 +SHAKE stats (type/ave/delta) on step 1290000 + 2 1.09008 1.29895e-06 + 4 0.945066 0 + 5 1.00007 9.17541e-06 + 6 109.47 0.000679462 +---------------- Step 1290000 ----- CPU = 4249.8319 (sec) ---------------- +TotEng = -3401.3438 KinEng = 652.9587 Temp = 301.4506 +PotEng = -4054.3025 E_bond = 0.2086 E_angle = 1.0594 +E_dihed = 1.4038 E_impro = 0.0000 E_vdwl = 839.6515 +E_coul = 14624.9719 E_long = -19521.5977 Press = 1193.6775 +Volume = 11030.3710 +SHAKE stats (type/ave/delta) on step 1295000 + 2 1.0899 2.19594e-06 + 4 0.944914 0 + 5 0.999909 6.34776e-06 + 6 109.47 0.00057944 +---------------- Step 1295000 ----- CPU = 4267.6532 (sec) ---------------- +TotEng = -3409.5114 KinEng = 631.5804 Temp = 291.5809 +PotEng = -4041.0918 E_bond = 0.0983 E_angle = 2.4228 +E_dihed = 0.6114 E_impro = 0.0000 E_vdwl = 821.8726 +E_coul = 14657.7191 E_long = -19523.8161 Press = 677.7524 +Volume = 11161.5110 +SHAKE stats (type/ave/delta) on step 1300000 + 2 1.08987 2.92274e-08 + 4 0.944886 0 + 5 0.999881 3.59305e-06 + 6 109.47 0.000388752 +---------------- Step 1300000 ----- CPU = 4284.6350 (sec) ---------------- +TotEng = -3388.2119 KinEng = 663.7957 Temp = 306.4537 +PotEng = -4052.0077 E_bond = 0.7724 E_angle = 1.8747 +E_dihed = 0.1514 E_impro = 0.0000 E_vdwl = 702.5228 +E_coul = 14768.8225 E_long = -19526.1515 Press = -1495.3392 +Volume = 11105.7317 +SHAKE stats (type/ave/delta) on step 1305000 + 2 1.09004 1.44458e-06 + 4 0.945035 0 + 5 1.00004 9.11316e-06 + 6 109.47 0.000956039 +---------------- Step 1305000 ----- CPU = 4301.3976 (sec) ---------------- +TotEng = -3374.2736 KinEng = 677.4380 Temp = 312.7519 +PotEng = -4051.7115 E_bond = 0.0053 E_angle = 3.1638 +E_dihed = 0.0552 E_impro = 0.0000 E_vdwl = 825.0973 +E_coul = 14646.0044 E_long = -19526.0375 Press = 1263.3179 +Volume = 10840.2249 +SHAKE stats (type/ave/delta) on step 1310000 + 2 1.09 7.58293e-07 + 4 0.945002 0 + 5 1 6.791e-06 + 6 109.47 0.000593519 +---------------- Step 1310000 ----- CPU = 4318.2439 (sec) ---------------- +TotEng = -3358.5108 KinEng = 645.3641 Temp = 297.9444 +PotEng = -4003.8749 E_bond = 0.2219 E_angle = 3.2818 +E_dihed = 0.5688 E_impro = 0.0000 E_vdwl = 797.3032 +E_coul = 14718.4346 E_long = -19523.6851 Press = 1142.1313 +Volume = 10805.3630 +SHAKE stats (type/ave/delta) on step 1315000 + 2 1.09016 8.899e-08 + 4 0.945135 0 + 5 1.00014 4.84576e-06 + 6 109.47 0.000392312 +---------------- Step 1315000 ----- CPU = 4335.4389 (sec) ---------------- +TotEng = -3389.0775 KinEng = 655.0895 Temp = 302.4343 +PotEng = -4044.1670 E_bond = 0.0556 E_angle = 3.2950 +E_dihed = 1.3327 E_impro = 0.0000 E_vdwl = 785.9210 +E_coul = 14689.7059 E_long = -19524.4772 Press = 202.7210 +Volume = 10894.5020 +SHAKE stats (type/ave/delta) on step 1320000 + 2 1.09 1.97156e-07 + 4 0.945004 0 + 5 1.00001 4.33459e-06 + 6 109.47 0.00035969 +---------------- Step 1320000 ----- CPU = 4352.2988 (sec) ---------------- +TotEng = -3396.5958 KinEng = 628.2032 Temp = 290.0218 +PotEng = -4024.7991 E_bond = 0.0122 E_angle = 1.2455 +E_dihed = 0.1500 E_impro = 0.0000 E_vdwl = 774.2510 +E_coul = 14723.3027 E_long = -19523.7605 Press = -62.1255 +Volume = 10956.6996 +SHAKE stats (type/ave/delta) on step 1325000 + 2 1.08992 3.81649e-07 + 4 0.944934 0 + 5 0.999931 3.95944e-06 + 6 109.47 0.000436194 +---------------- Step 1325000 ----- CPU = 4369.3781 (sec) ---------------- +TotEng = -3409.8751 KinEng = 643.9679 Temp = 297.2998 +PotEng = -4053.8430 E_bond = 0.0654 E_angle = 3.4542 +E_dihed = 1.1140 E_impro = 0.0000 E_vdwl = 798.6754 +E_coul = 14667.4979 E_long = -19524.6498 Press = 600.3952 +Volume = 10828.6717 +SHAKE stats (type/ave/delta) on step 1330000 + 2 1.08987 3.09042e-07 + 4 0.944888 0 + 5 0.999882 5.49447e-06 + 6 109.47 0.000438491 +---------------- Step 1330000 ----- CPU = 4386.4793 (sec) ---------------- +TotEng = -3394.9435 KinEng = 648.6166 Temp = 299.4460 +PotEng = -4043.5601 E_bond = 0.2427 E_angle = 3.8453 +E_dihed = 0.3357 E_impro = 0.0000 E_vdwl = 773.1061 +E_coul = 14704.2935 E_long = -19525.3834 Press = 26.1081 +Volume = 11010.8100 +SHAKE stats (type/ave/delta) on step 1335000 + 2 1.08997 4.35631e-07 + 4 0.944975 0 + 5 0.999975 8.87548e-06 + 6 109.47 0.000752162 +---------------- Step 1335000 ----- CPU = 4403.3766 (sec) ---------------- +TotEng = -3385.1159 KinEng = 662.5788 Temp = 305.8919 +PotEng = -4047.6947 E_bond = 0.0249 E_angle = 1.3358 +E_dihed = 0.1530 E_impro = 0.0000 E_vdwl = 818.4754 +E_coul = 14657.9894 E_long = -19525.6732 Press = 678.5986 +Volume = 11107.9052 +SHAKE stats (type/ave/delta) on step 1340000 + 2 1.09005 3.75217e-07 + 4 0.94504 0 + 5 1.00004 6.70945e-06 + 6 109.47 0.000497285 +---------------- Step 1340000 ----- CPU = 4420.1732 (sec) ---------------- +TotEng = -3373.1718 KinEng = 625.0280 Temp = 288.5559 +PotEng = -3998.1998 E_bond = 0.2068 E_angle = 2.6163 +E_dihed = 0.9711 E_impro = 0.0000 E_vdwl = 732.2858 +E_coul = 14788.5478 E_long = -19522.8277 Press = -781.7386 +Volume = 11092.8430 +SHAKE stats (type/ave/delta) on step 1345000 + 2 1.08994 2.14471e-06 + 4 0.944951 0 + 5 0.99995 1.18852e-05 + 6 109.47 0.000903288 +---------------- Step 1345000 ----- CPU = 4437.1878 (sec) ---------------- +TotEng = -3392.4963 KinEng = 659.8885 Temp = 304.6499 +PotEng = -4052.3848 E_bond = 0.2884 E_angle = 1.7768 +E_dihed = 1.1153 E_impro = 0.0000 E_vdwl = 760.4937 +E_coul = 14708.8691 E_long = -19524.9281 Press = 6.1259 +Volume = 10874.9385 +SHAKE stats (type/ave/delta) on step 1350000 + 2 1.09006 2.14158e-07 + 4 0.945051 0 + 5 1.00006 5.47193e-06 + 6 109.47 0.00048341 +---------------- Step 1350000 ----- CPU = 4454.3939 (sec) ---------------- +TotEng = -3324.3880 KinEng = 676.6744 Temp = 312.3994 +PotEng = -4001.0625 E_bond = 0.3416 E_angle = 3.2621 +E_dihed = 2.0130 E_impro = 0.0000 E_vdwl = 766.6475 +E_coul = 14752.0150 E_long = -19525.3418 Press = 354.7391 +Volume = 10986.8841 +SHAKE stats (type/ave/delta) on step 1355000 + 2 1.09004 5.07508e-07 + 4 0.945033 0 + 5 1.00004 6.68179e-06 + 6 109.47 0.000505901 +---------------- Step 1355000 ----- CPU = 4471.3279 (sec) ---------------- +TotEng = -3425.7828 KinEng = 640.4597 Temp = 295.6802 +PotEng = -4066.2424 E_bond = 0.3771 E_angle = 4.7012 +E_dihed = 0.9286 E_impro = 0.0000 E_vdwl = 784.4393 +E_coul = 14668.4489 E_long = -19525.1375 Press = 60.9959 +Volume = 10914.4476 +SHAKE stats (type/ave/delta) on step 1360000 + 2 1.09005 3.72105e-07 + 4 0.945045 1.55431e-15 + 5 1.00005 4.30472e-06 + 6 109.47 0.000471234 +---------------- Step 1360000 ----- CPU = 4488.5542 (sec) ---------------- +TotEng = -3375.1432 KinEng = 624.2282 Temp = 288.1866 +PotEng = -3999.3714 E_bond = 0.4632 E_angle = 2.4394 +E_dihed = 0.8092 E_impro = 0.0000 E_vdwl = 758.1828 +E_coul = 14762.4586 E_long = -19523.7246 Press = 220.0010 +Volume = 10840.4386 +SHAKE stats (type/ave/delta) on step 1365000 + 2 1.08991 2.48592e-08 + 4 0.944923 0 + 5 0.999919 3.76875e-06 + 6 109.47 0.000368054 +---------------- Step 1365000 ----- CPU = 4505.4586 (sec) ---------------- +TotEng = -3390.0966 KinEng = 638.4445 Temp = 294.7499 +PotEng = -4028.5411 E_bond = 0.2335 E_angle = 2.8228 +E_dihed = 0.2555 E_impro = 0.0000 E_vdwl = 721.5508 +E_coul = 14769.2887 E_long = -19522.6922 Press = -1251.4196 +Volume = 11165.7429 +SHAKE stats (type/ave/delta) on step 1370000 + 2 1.09001 3.39557e-06 + 4 0.945007 0 + 5 1.00001 1.17028e-05 + 6 109.47 0.00117554 +---------------- Step 1370000 ----- CPU = 4522.0011 (sec) ---------------- +TotEng = -3420.6295 KinEng = 642.6974 Temp = 296.7133 +PotEng = -4063.3269 E_bond = 0.6258 E_angle = 2.4262 +E_dihed = 0.7189 E_impro = 0.0000 E_vdwl = 787.6060 +E_coul = 14670.7554 E_long = -19525.4592 Press = -220.2636 +Volume = 10956.9468 +SHAKE stats (type/ave/delta) on step 1375000 + 2 1.08991 3.25416e-06 + 4 0.94492 0 + 5 0.999916 1.20094e-05 + 6 109.47 0.00102788 +---------------- Step 1375000 ----- CPU = 4539.2244 (sec) ---------------- +TotEng = -3400.3885 KinEng = 644.8817 Temp = 297.7217 +PotEng = -4045.2703 E_bond = 0.4451 E_angle = 1.3267 +E_dihed = 0.4456 E_impro = 0.0000 E_vdwl = 779.3241 +E_coul = 14699.0513 E_long = -19525.8630 Press = 301.3961 +Volume = 10749.7449 +SHAKE stats (type/ave/delta) on step 1380000 + 2 1.09 1.64445e-06 + 4 0.944998 0 + 5 0.999999 1.20416e-05 + 6 109.47 0.000889876 +---------------- Step 1380000 ----- CPU = 4554.8411 (sec) ---------------- +TotEng = -3360.1285 KinEng = 663.7787 Temp = 306.4459 +PotEng = -4023.9072 E_bond = 0.3058 E_angle = 3.4502 +E_dihed = 0.5401 E_impro = 0.0000 E_vdwl = 750.9643 +E_coul = 14747.8573 E_long = -19527.0251 Press = -237.7572 +Volume = 10899.9656 +SHAKE stats (type/ave/delta) on step 1385000 + 2 1.09005 3.27207e-07 + 4 0.945041 0 + 5 1.00004 3.92462e-06 + 6 109.47 0.000415633 +---------------- Step 1385000 ----- CPU = 4570.2335 (sec) ---------------- +TotEng = -3416.8812 KinEng = 602.8244 Temp = 278.3052 +PotEng = -4019.7055 E_bond = 1.6254 E_angle = 1.5316 +E_dihed = 0.0645 E_impro = 0.0000 E_vdwl = 831.3295 +E_coul = 14669.5776 E_long = -19523.8341 Press = 1094.1906 +Volume = 10962.7219 +SHAKE stats (type/ave/delta) on step 1390000 + 2 1.08986 5.80596e-07 + 4 0.94488 0 + 5 0.999875 7.85413e-06 + 6 109.47 0.000730982 +---------------- Step 1390000 ----- CPU = 4585.6471 (sec) ---------------- +TotEng = -3400.9652 KinEng = 639.4508 Temp = 295.2145 +PotEng = -4040.4160 E_bond = 1.2215 E_angle = 3.1093 +E_dihed = 0.3841 E_impro = 0.0000 E_vdwl = 762.7342 +E_coul = 14717.1042 E_long = -19524.9693 Press = 62.5977 +Volume = 10880.8133 +SHAKE stats (type/ave/delta) on step 1395000 + 2 1.08996 2.7506e-06 + 4 0.944966 0 + 5 0.999965 8.41156e-06 + 6 109.47 0.00094845 +---------------- Step 1395000 ----- CPU = 4601.1209 (sec) ---------------- +TotEng = -3325.4631 KinEng = 657.2473 Temp = 303.4305 +PotEng = -3982.7104 E_bond = 1.6928 E_angle = 3.5340 +E_dihed = 0.3853 E_impro = 0.0000 E_vdwl = 724.0868 +E_coul = 14812.2621 E_long = -19524.6715 Press = -474.9155 +Volume = 11013.1475 +SHAKE stats (type/ave/delta) on step 1400000 + 2 1.09001 5.2214e-06 + 4 0.945012 0 + 5 1.00001 1.04497e-05 + 6 109.47 0.00107383 +---------------- Step 1400000 ----- CPU = 4616.7880 (sec) ---------------- +TotEng = -3355.3051 KinEng = 633.0816 Temp = 292.2740 +PotEng = -3988.3867 E_bond = 1.2555 E_angle = 4.3261 +E_dihed = 0.3512 E_impro = 0.0000 E_vdwl = 726.6919 +E_coul = 14803.6033 E_long = -19524.6148 Press = -612.5750 +Volume = 11106.4078 +SHAKE stats (type/ave/delta) on step 1405000 + 2 1.09008 1.11108e-06 + 4 0.945073 0 + 5 1.00008 4.61028e-06 + 6 109.47 0.00049374 +---------------- Step 1405000 ----- CPU = 4633.4717 (sec) ---------------- +TotEng = -3422.5056 KinEng = 643.9113 Temp = 297.2737 +PotEng = -4066.4170 E_bond = 0.1601 E_angle = 3.4045 +E_dihed = 0.1044 E_impro = 0.0000 E_vdwl = 736.4199 +E_coul = 14718.8020 E_long = -19525.3079 Press = -854.2788 +Volume = 10939.7927 +SHAKE stats (type/ave/delta) on step 1410000 + 2 1.09002 1.23548e-06 + 4 0.945019 0 + 5 1.00002 1.26958e-05 + 6 109.47 0.0010397 +---------------- Step 1410000 ----- CPU = 4650.3354 (sec) ---------------- +TotEng = -3378.0358 KinEng = 648.1587 Temp = 299.2346 +PotEng = -4026.1945 E_bond = 0.2518 E_angle = 2.6359 +E_dihed = 0.4034 E_impro = 0.0000 E_vdwl = 761.3072 +E_coul = 14732.4942 E_long = -19523.2871 Press = -58.7040 +Volume = 11074.1753 +SHAKE stats (type/ave/delta) on step 1415000 + 2 1.09001 1.0039e-07 + 4 0.945012 0 + 5 1.00001 3.46393e-06 + 6 109.47 0.000358513 +---------------- Step 1415000 ----- CPU = 4667.3577 (sec) ---------------- +TotEng = -3333.4819 KinEng = 646.8765 Temp = 298.6427 +PotEng = -3980.3585 E_bond = 0.5555 E_angle = 5.2926 +E_dihed = 0.2285 E_impro = 0.0000 E_vdwl = 715.5711 +E_coul = 14822.6289 E_long = -19524.6350 Press = -538.5154 +Volume = 11019.4324 +SHAKE stats (type/ave/delta) on step 1420000 + 2 1.08997 7.05015e-07 + 4 0.944972 0 + 5 0.999973 6.21325e-06 + 6 109.47 0.000660283 +---------------- Step 1420000 ----- CPU = 4684.3430 (sec) ---------------- +TotEng = -3358.3918 KinEng = 659.5778 Temp = 304.5065 +PotEng = -4017.9696 E_bond = 0.2407 E_angle = 2.5964 +E_dihed = 1.1375 E_impro = 0.0000 E_vdwl = 782.2809 +E_coul = 14720.6495 E_long = -19524.8746 Press = 272.4834 +Volume = 11037.5752 +SHAKE stats (type/ave/delta) on step 1425000 + 2 1.08995 6.38143e-07 + 4 0.944958 0 + 5 0.999956 5.00387e-06 + 6 109.47 0.000499962 +---------------- Step 1425000 ----- CPU = 4701.5053 (sec) ---------------- +TotEng = -3406.0673 KinEng = 645.6609 Temp = 298.0815 +PotEng = -4051.7282 E_bond = 0.5005 E_angle = 2.9465 +E_dihed = 0.4885 E_impro = 0.0000 E_vdwl = 729.5201 +E_coul = 14743.1067 E_long = -19528.2907 Press = -766.9328 +Volume = 10991.5170 +SHAKE stats (type/ave/delta) on step 1430000 + 2 1.08987 7.59711e-07 + 4 0.944884 0 + 5 0.999878 4.12993e-06 + 6 109.47 0.000463537 +---------------- Step 1430000 ----- CPU = 4718.5920 (sec) ---------------- +TotEng = -3351.8676 KinEng = 638.8127 Temp = 294.9199 +PotEng = -3990.6803 E_bond = 0.9694 E_angle = 3.9983 +E_dihed = 0.2716 E_impro = 0.0000 E_vdwl = 781.0625 +E_coul = 14748.5703 E_long = -19525.5524 Press = 297.6394 +Volume = 10970.7291 +SHAKE stats (type/ave/delta) on step 1435000 + 2 1.0901 1.17232e-06 + 4 0.945089 0 + 5 1.00009 1.34612e-05 + 6 109.47 0.00080659 +---------------- Step 1435000 ----- CPU = 4735.5035 (sec) ---------------- +TotEng = -3343.9711 KinEng = 654.7056 Temp = 302.2571 +PotEng = -3998.6767 E_bond = 1.0140 E_angle = 2.6343 +E_dihed = 0.1458 E_impro = 0.0000 E_vdwl = 749.6446 +E_coul = 14770.7628 E_long = -19522.8781 Press = 43.9784 +Volume = 10848.3888 +SHAKE stats (type/ave/delta) on step 1440000 + 2 1.08982 1.6854e-07 + 4 0.94484 0 + 5 0.999832 3.832e-06 + 6 109.47 0.000392185 +---------------- Step 1440000 ----- CPU = 4751.9818 (sec) ---------------- +TotEng = -3356.4094 KinEng = 639.3754 Temp = 295.1796 +PotEng = -3995.7848 E_bond = 0.1284 E_angle = 3.5266 +E_dihed = 0.5434 E_impro = 0.0000 E_vdwl = 732.4788 +E_coul = 14791.4299 E_long = -19523.8918 Press = -153.4761 +Volume = 10789.1322 +SHAKE stats (type/ave/delta) on step 1445000 + 2 1.08994 3.70833e-07 + 4 0.944946 0 + 5 0.999943 7.09523e-06 + 6 109.47 0.000526918 +---------------- Step 1445000 ----- CPU = 4768.2774 (sec) ---------------- +TotEng = -3367.0791 KinEng = 648.3472 Temp = 299.3216 +PotEng = -4015.4263 E_bond = 0.6333 E_angle = 3.2564 +E_dihed = 1.3244 E_impro = 0.0000 E_vdwl = 722.2539 +E_coul = 14779.4334 E_long = -19522.3278 Press = -876.1929 +Volume = 11113.4120 +SHAKE stats (type/ave/delta) on step 1450000 + 2 1.08996 1.60063e-06 + 4 0.944962 0 + 5 0.99996 7.41796e-06 + 6 109.47 0.000838327 +---------------- Step 1450000 ----- CPU = 4784.7944 (sec) ---------------- +TotEng = -3370.6409 KinEng = 643.4919 Temp = 297.0801 +PotEng = -4014.1328 E_bond = 0.0895 E_angle = 3.0994 +E_dihed = 0.1034 E_impro = 0.0000 E_vdwl = 729.4593 +E_coul = 14774.6392 E_long = -19521.5235 Press = -534.9700 +Volume = 10963.6543 +SHAKE stats (type/ave/delta) on step 1455000 + 2 1.09003 6.07673e-07 + 4 0.945022 0 + 5 1.00002 4.25384e-06 + 6 109.47 0.000435197 +---------------- Step 1455000 ----- CPU = 4800.9907 (sec) ---------------- +TotEng = -3394.6525 KinEng = 621.7449 Temp = 287.0402 +PotEng = -4016.3974 E_bond = 0.0068 E_angle = 5.1685 +E_dihed = 0.5590 E_impro = 0.0000 E_vdwl = 732.1989 +E_coul = 14768.1469 E_long = -19522.4774 Press = -478.4633 +Volume = 10765.8624 +SHAKE stats (type/ave/delta) on step 1460000 + 2 1.09007 8.1327e-07 + 4 0.945058 0 + 5 1.00006 7.61415e-06 + 6 109.47 0.000721817 +---------------- Step 1460000 ----- CPU = 4817.6745 (sec) ---------------- +TotEng = -3322.4101 KinEng = 649.3925 Temp = 299.8042 +PotEng = -3971.8026 E_bond = 1.4254 E_angle = 3.5418 +E_dihed = 2.6750 E_impro = 0.0000 E_vdwl = 770.3438 +E_coul = 14773.3526 E_long = -19523.1412 Press = 170.8126 +Volume = 11005.0495 +SHAKE stats (type/ave/delta) on step 1465000 + 2 1.08992 2.04409e-06 + 4 0.944927 0 + 5 0.999923 7.86999e-06 + 6 109.47 0.000684125 +---------------- Step 1465000 ----- CPU = 4834.2976 (sec) ---------------- +TotEng = -3383.6505 KinEng = 651.3009 Temp = 300.6853 +PotEng = -4034.9514 E_bond = 1.1030 E_angle = 2.6562 +E_dihed = 0.5246 E_impro = 0.0000 E_vdwl = 779.2603 +E_coul = 14707.3314 E_long = -19525.8269 Press = -401.1807 +Volume = 11350.9546 +SHAKE stats (type/ave/delta) on step 1470000 + 2 1.09004 6.57081e-06 + 4 0.94504 0 + 5 1.00004 1.06818e-05 + 6 109.47 0.00106398 +---------------- Step 1470000 ----- CPU = 4851.5868 (sec) ---------------- +TotEng = -3409.3201 KinEng = 641.9119 Temp = 296.3506 +PotEng = -4051.2320 E_bond = 0.3859 E_angle = 3.3893 +E_dihed = 1.1550 E_impro = 0.0000 E_vdwl = 891.3808 +E_coul = 14577.0992 E_long = -19524.6421 Press = 2251.9562 +Volume = 10886.4966 +SHAKE stats (type/ave/delta) on step 1475000 + 2 1.09007 5.28975e-07 + 4 0.94506 0 + 5 1.00006 4.6822e-06 + 6 109.47 0.000421643 +---------------- Step 1475000 ----- CPU = 4868.4036 (sec) ---------------- +TotEng = -3417.9800 KinEng = 664.4582 Temp = 306.7596 +PotEng = -4082.4383 E_bond = 0.2469 E_angle = 3.4858 +E_dihed = 0.7325 E_impro = 0.0000 E_vdwl = 840.8882 +E_coul = 14596.3463 E_long = -19524.1380 Press = 1110.7463 +Volume = 10917.1388 +SHAKE stats (type/ave/delta) on step 1480000 + 2 1.0899 1.90139e-06 + 4 0.944909 0 + 5 0.999905 6.85708e-06 + 6 109.47 0.000838556 +---------------- Step 1480000 ----- CPU = 4885.7557 (sec) ---------------- +TotEng = -3328.3104 KinEng = 645.4105 Temp = 297.9658 +PotEng = -3973.7209 E_bond = 0.2146 E_angle = 3.2115 +E_dihed = 0.5849 E_impro = 0.0000 E_vdwl = 742.5106 +E_coul = 14804.8241 E_long = -19525.0667 Press = -328.8295 +Volume = 11122.1281 +SHAKE stats (type/ave/delta) on step 1485000 + 2 1.09003 5.67258e-07 + 4 0.945027 0 + 5 1.00003 4.49688e-06 + 6 109.47 0.000532913 +---------------- Step 1485000 ----- CPU = 4902.7240 (sec) ---------------- +TotEng = -3358.6464 KinEng = 629.9149 Temp = 290.8120 +PotEng = -3988.5613 E_bond = 1.3622 E_angle = 2.1331 +E_dihed = 0.8202 E_impro = 0.0000 E_vdwl = 774.3207 +E_coul = 14755.3133 E_long = -19522.5108 Press = 184.2674 +Volume = 11081.4422 +SHAKE stats (type/ave/delta) on step 1490000 + 2 1.08996 2.14808e-07 + 4 0.944967 0 + 5 0.999965 4.85675e-06 + 6 109.47 0.000388127 +---------------- Step 1490000 ----- CPU = 4919.4269 (sec) ---------------- +TotEng = -3398.9504 KinEng = 628.7239 Temp = 290.2622 +PotEng = -4027.6743 E_bond = 0.2037 E_angle = 2.8282 +E_dihed = 0.5355 E_impro = 0.0000 E_vdwl = 809.1112 +E_coul = 14684.4880 E_long = -19524.8409 Press = 873.4826 +Volume = 10840.9518 +SHAKE stats (type/ave/delta) on step 1495000 + 2 1.08996 3.77026e-06 + 4 0.944967 0 + 5 0.999965 1.0221e-05 + 6 109.47 0.000772567 +---------------- Step 1495000 ----- CPU = 4936.0236 (sec) ---------------- +TotEng = -3384.3494 KinEng = 645.1340 Temp = 297.8382 +PotEng = -4029.4834 E_bond = 0.1352 E_angle = 2.6831 +E_dihed = 1.4816 E_impro = 0.0000 E_vdwl = 791.6757 +E_coul = 14696.6109 E_long = -19522.0698 Press = 854.4324 +Volume = 10806.8129 +SHAKE stats (type/ave/delta) on step 1500000 + 2 1.09001 7.17839e-07 + 4 0.945011 0 + 5 1.00001 5.23802e-06 + 6 109.47 0.000464499 +---------------- Step 1500000 ----- CPU = 4952.9072 (sec) ---------------- +TotEng = -3354.9389 KinEng = 653.9768 Temp = 301.9206 +PotEng = -4008.9157 E_bond = 0.1131 E_angle = 2.3140 +E_dihed = 0.5214 E_impro = 0.0000 E_vdwl = 738.7784 +E_coul = 14774.4640 E_long = -19525.1066 Press = -605.0313 +Volume = 10986.4398 +SHAKE stats (type/ave/delta) on step 1505000 + 2 1.08989 6.13691e-07 + 4 0.944903 0 + 5 0.999898 5.42653e-06 + 6 109.47 0.000486626 +---------------- Step 1505000 ----- CPU = 4969.0779 (sec) ---------------- +TotEng = -3376.4626 KinEng = 661.3113 Temp = 305.3067 +PotEng = -4037.7738 E_bond = 0.0926 E_angle = 4.9349 +E_dihed = 0.1225 E_impro = 0.0000 E_vdwl = 791.9490 +E_coul = 14686.9486 E_long = -19521.8215 Press = 415.0097 +Volume = 10931.1483 +SHAKE stats (type/ave/delta) on step 1510000 + 2 1.09005 2.41174e-06 + 4 0.94504 0 + 5 1.00004 6.30675e-06 + 6 109.47 0.000525542 +---------------- Step 1510000 ----- CPU = 4984.7267 (sec) ---------------- +TotEng = -3320.7255 KinEng = 684.8487 Temp = 316.1732 +PotEng = -4005.5743 E_bond = 1.0861 E_angle = 1.9223 +E_dihed = 0.2186 E_impro = 0.0000 E_vdwl = 749.3604 +E_coul = 14764.6445 E_long = -19522.8061 Press = -82.9078 +Volume = 11038.7165 +SHAKE stats (type/ave/delta) on step 1515000 + 2 1.09005 1.38196e-06 + 4 0.945039 0 + 5 1.00004 7.77411e-06 + 6 109.47 0.000540192 +---------------- Step 1515000 ----- CPU = 5000.3694 (sec) ---------------- +TotEng = -3402.3280 KinEng = 651.6939 Temp = 300.8667 +PotEng = -4054.0219 E_bond = 0.2350 E_angle = 1.5727 +E_dihed = 0.6144 E_impro = 0.0000 E_vdwl = 788.5099 +E_coul = 14679.8745 E_long = -19524.8283 Press = 124.0795 +Volume = 10954.2189 +SHAKE stats (type/ave/delta) on step 1520000 + 2 1.08997 5.66371e-07 + 4 0.944977 0 + 5 0.999977 4.66791e-06 + 6 109.47 0.000370612 +---------------- Step 1520000 ----- CPU = 5015.6747 (sec) ---------------- +TotEng = -3401.7087 KinEng = 645.0606 Temp = 297.8043 +PotEng = -4046.7693 E_bond = 0.3374 E_angle = 2.8250 +E_dihed = 1.8324 E_impro = 0.0000 E_vdwl = 795.0103 +E_coul = 14678.0168 E_long = -19524.7912 Press = 336.6639 +Volume = 10869.9169 +SHAKE stats (type/ave/delta) on step 1525000 + 2 1.09003 1.26308e-06 + 4 0.945024 0 + 5 1.00003 5.18518e-06 + 6 109.47 0.000540009 +---------------- Step 1525000 ----- CPU = 5031.3215 (sec) ---------------- +TotEng = -3421.8516 KinEng = 654.2415 Temp = 302.0428 +PotEng = -4076.0930 E_bond = 0.0209 E_angle = 4.0290 +E_dihed = 0.4488 E_impro = 0.0000 E_vdwl = 755.7335 +E_coul = 14688.8657 E_long = -19525.1910 Press = -495.9556 +Volume = 10961.4870 +SHAKE stats (type/ave/delta) on step 1530000 + 2 1.09007 9.72533e-07 + 4 0.945057 0 + 5 1.00006 4.77516e-06 + 6 109.47 0.000382315 +---------------- Step 1530000 ----- CPU = 5047.7513 (sec) ---------------- +TotEng = -3376.6633 KinEng = 629.6397 Temp = 290.6849 +PotEng = -4006.3030 E_bond = 0.0515 E_angle = 5.0323 +E_dihed = 0.3560 E_impro = 0.0000 E_vdwl = 707.4266 +E_coul = 14806.1543 E_long = -19525.3237 Press = -1186.0165 +Volume = 11026.4307 +SHAKE stats (type/ave/delta) on step 1535000 + 2 1.09002 1.25252e-06 + 4 0.945013 0 + 5 1.00001 7.85404e-06 + 6 109.47 0.00057546 +---------------- Step 1535000 ----- CPU = 5064.3180 (sec) ---------------- +TotEng = -3351.5775 KinEng = 644.1015 Temp = 297.3615 +PotEng = -3995.6790 E_bond = 1.6708 E_angle = 4.2816 +E_dihed = 0.4525 E_impro = 0.0000 E_vdwl = 763.4264 +E_coul = 14758.6350 E_long = -19524.1454 Press = 118.9556 +Volume = 10936.6528 +SHAKE stats (type/ave/delta) on step 1540000 + 2 1.09002 4.15956e-06 + 4 0.945018 0 + 5 1.00002 1.40853e-05 + 6 109.47 0.00109654 +---------------- Step 1540000 ----- CPU = 5081.7904 (sec) ---------------- +TotEng = -3362.9998 KinEng = 647.7585 Temp = 299.0498 +PotEng = -4010.7583 E_bond = 1.3513 E_angle = 4.8792 +E_dihed = 0.1237 E_impro = 0.0000 E_vdwl = 734.0644 +E_coul = 14774.5022 E_long = -19525.6790 Press = -702.2453 +Volume = 11021.0540 +SHAKE stats (type/ave/delta) on step 1545000 + 2 1.09006 8.32345e-07 + 4 0.945049 0 + 5 1.00005 9.0999e-06 + 6 109.47 0.000720017 +---------------- Step 1545000 ----- CPU = 5098.4993 (sec) ---------------- +TotEng = -3358.7932 KinEng = 642.7904 Temp = 296.7562 +PotEng = -4001.5836 E_bond = 0.1292 E_angle = 3.7927 +E_dihed = 1.1797 E_impro = 0.0000 E_vdwl = 747.0911 +E_coul = 14770.9703 E_long = -19524.7466 Press = -329.3249 +Volume = 11005.0271 +SHAKE stats (type/ave/delta) on step 1550000 + 2 1.08997 1.46462e-06 + 4 0.944978 0 + 5 0.999977 6.4033e-06 + 6 109.47 0.00048735 +---------------- Step 1550000 ----- CPU = 5115.0152 (sec) ---------------- +TotEng = -3390.3277 KinEng = 642.5095 Temp = 296.6265 +PotEng = -4032.8372 E_bond = 1.2013 E_angle = 4.8178 +E_dihed = 0.2874 E_impro = 0.0000 E_vdwl = 761.1726 +E_coul = 14722.8741 E_long = -19523.1905 Press = -507.4685 +Volume = 11036.6356 +SHAKE stats (type/ave/delta) on step 1555000 + 2 1.09006 1.78344e-06 + 4 0.945055 0 + 5 1.00006 4.25633e-06 + 6 109.47 0.00043191 +---------------- Step 1555000 ----- CPU = 5131.4026 (sec) ---------------- +TotEng = -3395.4467 KinEng = 621.3050 Temp = 286.8371 +PotEng = -4016.7516 E_bond = 0.9199 E_angle = 2.6828 +E_dihed = 1.2469 E_impro = 0.0000 E_vdwl = 742.6933 +E_coul = 14759.3219 E_long = -19523.6164 Press = -971.5174 +Volume = 11215.2933 +SHAKE stats (type/ave/delta) on step 1560000 + 2 1.08994 1.95625e-07 + 4 0.94495 0 + 5 0.999948 3.76449e-06 + 6 109.47 0.000373303 +---------------- Step 1560000 ----- CPU = 5148.1971 (sec) ---------------- +TotEng = -3327.2408 KinEng = 657.6504 Temp = 303.6166 +PotEng = -3984.8913 E_bond = 0.6571 E_angle = 3.1630 +E_dihed = 0.0604 E_impro = 0.0000 E_vdwl = 731.5552 +E_coul = 14801.2480 E_long = -19521.5750 Press = -336.8712 +Volume = 10893.1580 +SHAKE stats (type/ave/delta) on step 1565000 + 2 1.08992 1.02256e-06 + 4 0.944927 0 + 5 0.999924 6.46064e-06 + 6 109.47 0.000469483 +---------------- Step 1565000 ----- CPU = 5164.7072 (sec) ---------------- +TotEng = -3367.1144 KinEng = 636.5265 Temp = 293.8644 +PotEng = -4003.6409 E_bond = 0.3875 E_angle = 5.3327 +E_dihed = 0.3803 E_impro = 0.0000 E_vdwl = 742.9999 +E_coul = 14771.3037 E_long = -19524.0451 Press = -565.0110 +Volume = 11027.9969 +SHAKE stats (type/ave/delta) on step 1570000 + 2 1.09002 1.08166e-06 + 4 0.94502 0 + 5 1.00002 4.38946e-06 + 6 109.47 0.000485266 +---------------- Step 1570000 ----- CPU = 5181.3329 (sec) ---------------- +TotEng = -3410.5421 KinEng = 627.3087 Temp = 289.6088 +PotEng = -4037.8507 E_bond = 0.1267 E_angle = 4.8651 +E_dihed = 0.1034 E_impro = 0.0000 E_vdwl = 779.1905 +E_coul = 14702.9025 E_long = -19525.0390 Press = -139.6470 +Volume = 11128.1196 +SHAKE stats (type/ave/delta) on step 1575000 + 2 1.0899 3.86243e-06 + 4 0.944915 0 + 5 0.999911 1.28388e-05 + 6 109.47 0.00127571 +---------------- Step 1575000 ----- CPU = 5197.5813 (sec) ---------------- +TotEng = -3356.0114 KinEng = 657.2858 Temp = 303.4483 +PotEng = -4013.2972 E_bond = 0.9993 E_angle = 7.2813 +E_dihed = 0.4740 E_impro = 0.0000 E_vdwl = 771.8218 +E_coul = 14731.1985 E_long = -19525.0722 Press = 13.1923 +Volume = 10984.9691 +SHAKE stats (type/ave/delta) on step 1580000 + 2 1.09008 5.02859e-06 + 4 0.945067 0 + 5 1.00007 8.28088e-06 + 6 109.47 0.00089793 +---------------- Step 1580000 ----- CPU = 5213.9399 (sec) ---------------- +TotEng = -3374.9198 KinEng = 676.7103 Temp = 312.4160 +PotEng = -4051.6301 E_bond = 0.4261 E_angle = 3.0241 +E_dihed = 0.1661 E_impro = 0.0000 E_vdwl = 786.1752 +E_coul = 14682.1335 E_long = -19523.5551 Press = 428.2540 +Volume = 10844.2728 +SHAKE stats (type/ave/delta) on step 1585000 + 2 1.08997 6.91658e-07 + 4 0.944973 0 + 5 0.999972 4.60701e-06 + 6 109.47 0.00042018 +---------------- Step 1585000 ----- CPU = 5230.5022 (sec) ---------------- +TotEng = -3438.4227 KinEng = 604.1295 Temp = 278.9077 +PotEng = -4042.5523 E_bond = 0.7282 E_angle = 5.5581 +E_dihed = 0.3942 E_impro = 0.0000 E_vdwl = 783.2172 +E_coul = 14694.3293 E_long = -19526.7792 Press = 189.9635 +Volume = 11008.9009 +SHAKE stats (type/ave/delta) on step 1590000 + 2 1.09 1.26722e-06 + 4 0.944998 0 + 5 1 6.19527e-06 + 6 109.47 0.000535618 +---------------- Step 1590000 ----- CPU = 5247.0085 (sec) ---------------- +TotEng = -3354.7031 KinEng = 659.6526 Temp = 304.5410 +PotEng = -4014.3558 E_bond = 2.8379 E_angle = 2.2071 +E_dihed = 1.3174 E_impro = 0.0000 E_vdwl = 727.2415 +E_coul = 14773.8838 E_long = -19521.8435 Press = -947.4741 +Volume = 10922.5718 +SHAKE stats (type/ave/delta) on step 1595000 + 2 1.08995 3.42026e-06 + 4 0.944959 0 + 5 0.999958 1.1182e-05 + 6 109.47 0.000860275 +---------------- Step 1595000 ----- CPU = 5263.4504 (sec) ---------------- +TotEng = -3327.2330 KinEng = 658.7800 Temp = 304.1381 +PotEng = -3986.0130 E_bond = 0.7375 E_angle = 2.6507 +E_dihed = 0.8789 E_impro = 0.0000 E_vdwl = 823.8210 +E_coul = 14708.0463 E_long = -19522.1474 Press = 1457.8609 +Volume = 10945.2068 +SHAKE stats (type/ave/delta) on step 1600000 + 2 1.08991 1.8865e-06 + 4 0.94492 0 + 5 0.999915 6.50887e-06 + 6 109.47 0.00063513 +---------------- Step 1600000 ----- CPU = 5280.2739 (sec) ---------------- +TotEng = -3362.1059 KinEng = 673.2056 Temp = 310.7980 +PotEng = -4035.3115 E_bond = 0.1115 E_angle = 3.8411 +E_dihed = 0.1050 E_impro = 0.0000 E_vdwl = 794.3375 +E_coul = 14691.7779 E_long = -19525.4844 Press = 495.0824 +Volume = 10923.2005 +SHAKE stats (type/ave/delta) on step 1605000 + 2 1.09005 5.46794e-07 + 4 0.945043 0 + 5 1.00005 4.90595e-06 + 6 109.47 0.000388475 +---------------- Step 1605000 ----- CPU = 5296.2146 (sec) ---------------- +TotEng = -3406.6300 KinEng = 639.0330 Temp = 295.0215 +PotEng = -4045.6630 E_bond = 0.1907 E_angle = 4.5961 +E_dihed = 1.0320 E_impro = 0.0000 E_vdwl = 741.8368 +E_coul = 14733.1465 E_long = -19526.4650 Press = -529.2644 +Volume = 10882.1168 +SHAKE stats (type/ave/delta) on step 1610000 + 2 1.09005 3.72901e-06 + 4 0.945042 0 + 5 1.00005 1.15808e-05 + 6 109.47 0.000931188 +---------------- Step 1610000 ----- CPU = 5312.5971 (sec) ---------------- +TotEng = -3405.9099 KinEng = 616.4286 Temp = 284.5858 +PotEng = -4022.3385 E_bond = 0.3821 E_angle = 4.0264 +E_dihed = 1.6349 E_impro = 0.0000 E_vdwl = 791.8577 +E_coul = 14701.9812 E_long = -19522.2209 Press = 348.2936 +Volume = 10892.0781 +SHAKE stats (type/ave/delta) on step 1615000 + 2 1.09001 1.61704e-06 + 4 0.945007 0 + 5 1.00001 5.62452e-06 + 6 109.47 0.000568752 +---------------- Step 1615000 ----- CPU = 5329.3012 (sec) ---------------- +TotEng = -3401.2975 KinEng = 657.9103 Temp = 303.7366 +PotEng = -4059.2078 E_bond = 0.0741 E_angle = 4.5455 +E_dihed = 0.3989 E_impro = 0.0000 E_vdwl = 794.3534 +E_coul = 14666.3894 E_long = -19524.9692 Press = 571.2813 +Volume = 10740.1173 +SHAKE stats (type/ave/delta) on step 1620000 + 2 1.09 3.03691e-06 + 4 0.945002 0 + 5 1 1.26312e-05 + 6 109.47 0.00124639 +---------------- Step 1620000 ----- CPU = 5345.6026 (sec) ---------------- +TotEng = -3369.7575 KinEng = 695.7876 Temp = 321.2234 +PotEng = -4065.5451 E_bond = 1.7240 E_angle = 4.7917 +E_dihed = 0.2685 E_impro = 0.0000 E_vdwl = 752.0584 +E_coul = 14700.4363 E_long = -19524.8240 Press = -1060.8924 +Volume = 11093.0289 +SHAKE stats (type/ave/delta) on step 1625000 + 2 1.08985 4.99466e-06 + 4 0.944869 1.22125e-15 + 5 0.999862 1.45381e-05 + 6 109.47 0.000809203 +---------------- Step 1625000 ----- CPU = 5361.8823 (sec) ---------------- +TotEng = -3413.6027 KinEng = 626.7130 Temp = 289.3338 +PotEng = -4040.3158 E_bond = 0.2648 E_angle = 4.7642 +E_dihed = 0.3478 E_impro = 0.0000 E_vdwl = 744.7488 +E_coul = 14734.5030 E_long = -19524.9443 Press = -1012.4206 +Volume = 11181.7867 +SHAKE stats (type/ave/delta) on step 1630000 + 2 1.08994 1.68281e-06 + 4 0.944945 0 + 5 0.999942 7.1687e-06 + 6 109.47 0.000926689 +---------------- Step 1630000 ----- CPU = 5376.9809 (sec) ---------------- +TotEng = -3287.0658 KinEng = 685.0932 Temp = 316.2861 +PotEng = -3972.1590 E_bond = 0.1992 E_angle = 8.9252 +E_dihed = 0.7381 E_impro = 0.0000 E_vdwl = 802.6962 +E_coul = 14736.7765 E_long = -19521.4942 Press = 1482.5276 +Volume = 10690.8868 +SHAKE stats (type/ave/delta) on step 1635000 + 2 1.08998 2.88605e-06 + 4 0.944979 0 + 5 0.999978 4.5159e-06 + 6 109.47 0.000558727 +---------------- Step 1635000 ----- CPU = 5391.9530 (sec) ---------------- +TotEng = -3322.8791 KinEng = 671.9104 Temp = 310.2000 +PotEng = -3994.7894 E_bond = 0.3908 E_angle = 4.9589 +E_dihed = 0.4384 E_impro = 0.0000 E_vdwl = 712.1860 +E_coul = 14809.4508 E_long = -19522.2143 Press = -798.0595 +Volume = 10999.6759 +SHAKE stats (type/ave/delta) on step 1640000 + 2 1.09 5.77212e-07 + 4 0.944996 0 + 5 0.999997 5.22214e-06 + 6 109.47 0.000497304 +---------------- Step 1640000 ----- CPU = 5406.6734 (sec) ---------------- +TotEng = -3299.2479 KinEng = 652.7235 Temp = 301.3420 +PotEng = -3951.9714 E_bond = 0.7562 E_angle = 3.7898 +E_dihed = 1.2925 E_impro = 0.0000 E_vdwl = 763.9819 +E_coul = 14803.3547 E_long = -19525.1465 Press = 485.9821 +Volume = 10969.8067 +SHAKE stats (type/ave/delta) on step 1645000 + 2 1.08991 7.17793e-07 + 4 0.944925 0 + 5 0.999922 7.21113e-06 + 6 109.47 0.000772455 +---------------- Step 1645000 ----- CPU = 5421.3768 (sec) ---------------- +TotEng = -3323.4680 KinEng = 654.8769 Temp = 302.3362 +PotEng = -3978.3448 E_bond = 0.7367 E_angle = 3.5639 +E_dihed = 2.3282 E_impro = 0.0000 E_vdwl = 793.6189 +E_coul = 14743.5798 E_long = -19522.1723 Press = 792.5543 +Volume = 10988.5216 +SHAKE stats (type/ave/delta) on step 1650000 + 2 1.09009 3.69384e-06 + 4 0.945073 0 + 5 1.00009 1.60627e-05 + 6 109.47 0.00133265 +---------------- Step 1650000 ----- CPU = 5436.2514 (sec) ---------------- +TotEng = -3416.3779 KinEng = 629.8822 Temp = 290.7969 +PotEng = -4046.2601 E_bond = 0.4683 E_angle = 5.4620 +E_dihed = 0.4284 E_impro = 0.0000 E_vdwl = 799.0424 +E_coul = 14672.5595 E_long = -19524.2208 Press = 476.2828 +Volume = 11001.1424 +SHAKE stats (type/ave/delta) on step 1655000 + 2 1.09003 2.81705e-07 + 4 0.94503 0 + 5 1.00003 3.97376e-06 + 6 109.47 0.000372311 +---------------- Step 1655000 ----- CPU = 5452.6973 (sec) ---------------- +TotEng = -3389.5788 KinEng = 651.5151 Temp = 300.7841 +PotEng = -4041.0939 E_bond = 0.0512 E_angle = 4.4774 +E_dihed = 1.9088 E_impro = 0.0000 E_vdwl = 735.8188 +E_coul = 14741.2035 E_long = -19524.5535 Press = -887.0044 +Volume = 11164.7355 +SHAKE stats (type/ave/delta) on step 1660000 + 2 1.08999 1.89659e-06 + 4 0.944987 0 + 5 0.999987 5.04935e-06 + 6 109.47 0.000502659 +---------------- Step 1660000 ----- CPU = 5469.5618 (sec) ---------------- +TotEng = -3351.3195 KinEng = 647.5234 Temp = 298.9413 +PotEng = -3998.8429 E_bond = 0.6466 E_angle = 3.1254 +E_dihed = 0.3944 E_impro = 0.0000 E_vdwl = 771.0963 +E_coul = 14753.1961 E_long = -19527.3015 Press = 108.0568 +Volume = 11175.5936 +SHAKE stats (type/ave/delta) on step 1665000 + 2 1.09004 6.92594e-07 + 4 0.945032 0 + 5 1.00003 4.61998e-06 + 6 109.47 0.000430491 +---------------- Step 1665000 ----- CPU = 5486.0906 (sec) ---------------- +TotEng = -3391.0318 KinEng = 670.3714 Temp = 309.4895 +PotEng = -4061.4032 E_bond = 0.1540 E_angle = 4.0766 +E_dihed = 2.1187 E_impro = 0.0000 E_vdwl = 786.2917 +E_coul = 14671.2437 E_long = -19525.2879 Press = 282.1795 +Volume = 10853.4253 +SHAKE stats (type/ave/delta) on step 1670000 + 2 1.08994 2.264e-06 + 4 0.944948 0 + 5 0.999945 7.9858e-06 + 6 109.47 0.000803941 +---------------- Step 1670000 ----- CPU = 5502.6239 (sec) ---------------- +TotEng = -3373.4750 KinEng = 643.8760 Temp = 297.2574 +PotEng = -4017.3511 E_bond = 1.6373 E_angle = 3.6387 +E_dihed = 1.5747 E_impro = 0.0000 E_vdwl = 718.7472 +E_coul = 14779.1276 E_long = -19522.0766 Press = -760.7455 +Volume = 11040.5400 +SHAKE stats (type/ave/delta) on step 1675000 + 2 1.08992 3.14603e-06 + 4 0.944935 0 + 5 0.999931 7.92925e-06 + 6 109.47 0.000980641 +---------------- Step 1675000 ----- CPU = 5519.0159 (sec) ---------------- +TotEng = -3351.7084 KinEng = 662.9804 Temp = 306.0773 +PotEng = -4014.6887 E_bond = 0.3881 E_angle = 6.1973 +E_dihed = 0.1200 E_impro = 0.0000 E_vdwl = 740.9644 +E_coul = 14764.5034 E_long = -19526.8620 Press = -927.9136 +Volume = 11360.0837 +SHAKE stats (type/ave/delta) on step 1680000 + 2 1.0899 8.03754e-06 + 4 0.944921 0 + 5 0.999909 1.49938e-05 + 6 109.47 0.00150115 +---------------- Step 1680000 ----- CPU = 5535.8695 (sec) ---------------- +TotEng = -3364.9295 KinEng = 673.3305 Temp = 310.8556 +PotEng = -4038.2599 E_bond = 0.4440 E_angle = 4.7299 +E_dihed = 0.4461 E_impro = 0.0000 E_vdwl = 776.9534 +E_coul = 14706.5830 E_long = -19527.4162 Press = 494.1517 +Volume = 10761.4015 +SHAKE stats (type/ave/delta) on step 1685000 + 2 1.08996 6.92927e-07 + 4 0.944968 0 + 5 0.999967 5.05891e-06 + 6 109.47 0.000604083 +---------------- Step 1685000 ----- CPU = 5552.9975 (sec) ---------------- +TotEng = -3370.5690 KinEng = 640.1148 Temp = 295.5210 +PotEng = -4010.6838 E_bond = 0.6224 E_angle = 3.8300 +E_dihed = 1.3953 E_impro = 0.0000 E_vdwl = 775.5318 +E_coul = 14734.0906 E_long = -19526.1540 Press = 266.0336 +Volume = 10970.2124 +SHAKE stats (type/ave/delta) on step 1690000 + 2 1.08988 9.79175e-08 + 4 0.944898 0 + 5 0.999893 3.8306e-06 + 6 109.47 0.000342142 +---------------- Step 1690000 ----- CPU = 5570.2619 (sec) ---------------- +TotEng = -3363.0318 KinEng = 664.5689 Temp = 306.8107 +PotEng = -4027.6007 E_bond = 0.0293 E_angle = 3.5506 +E_dihed = 1.4166 E_impro = 0.0000 E_vdwl = 746.4471 +E_coul = 14745.1332 E_long = -19524.1776 Press = -324.4214 +Volume = 11006.1469 +SHAKE stats (type/ave/delta) on step 1695000 + 2 1.09005 7.50785e-08 + 4 0.945041 0 + 5 1.00004 3.99856e-06 + 6 109.47 0.000382041 +---------------- Step 1695000 ----- CPU = 5586.6946 (sec) ---------------- +TotEng = -3429.2771 KinEng = 622.1167 Temp = 287.2118 +PotEng = -4051.3938 E_bond = 0.7280 E_angle = 4.4142 +E_dihed = 1.2654 E_impro = 0.0000 E_vdwl = 761.1489 +E_coul = 14705.0403 E_long = -19523.9906 Press = -411.5959 +Volume = 10977.5415 +SHAKE stats (type/ave/delta) on step 1700000 + 2 1.08997 2.49369e-07 + 4 0.944977 0 + 5 0.999977 3.79408e-06 + 6 109.47 0.000383079 +---------------- Step 1700000 ----- CPU = 5602.9011 (sec) ---------------- +TotEng = -3371.5811 KinEng = 662.3547 Temp = 305.7885 +PotEng = -4033.9359 E_bond = 0.1986 E_angle = 1.7052 +E_dihed = 0.2428 E_impro = 0.0000 E_vdwl = 745.5082 +E_coul = 14740.9107 E_long = -19522.5013 Press = -695.1474 +Volume = 11084.0472 +SHAKE stats (type/ave/delta) on step 1705000 + 2 1.09005 4.38484e-06 + 4 0.945046 1.55431e-15 + 5 1.00005 1.06519e-05 + 6 109.47 0.00133653 +---------------- Step 1705000 ----- CPU = 5619.6152 (sec) ---------------- +TotEng = -3370.3928 KinEng = 652.8011 Temp = 301.3778 +PotEng = -4023.1939 E_bond = 0.3503 E_angle = 4.3077 +E_dihed = 0.7267 E_impro = 0.0000 E_vdwl = 788.9702 +E_coul = 14705.8491 E_long = -19523.3979 Press = 392.9253 +Volume = 10966.9251 +SHAKE stats (type/ave/delta) on step 1710000 + 2 1.09006 5.85836e-07 + 4 0.945051 0 + 5 1.00005 4.44423e-06 + 6 109.47 0.000396605 +---------------- Step 1710000 ----- CPU = 5636.5848 (sec) ---------------- +TotEng = -3375.8215 KinEng = 647.7355 Temp = 299.0392 +PotEng = -4023.5570 E_bond = 0.3196 E_angle = 3.3112 +E_dihed = 0.3556 E_impro = 0.0000 E_vdwl = 780.5184 +E_coul = 14715.8097 E_long = -19523.8714 Press = 126.8364 +Volume = 11174.8968 +SHAKE stats (type/ave/delta) on step 1715000 + 2 1.08994 1.52153e-06 + 4 0.944947 0 + 5 0.999945 7.4658e-06 + 6 109.47 0.000614895 +---------------- Step 1715000 ----- CPU = 5654.0540 (sec) ---------------- +TotEng = -3372.8558 KinEng = 627.3177 Temp = 289.6130 +PotEng = -4000.1736 E_bond = 0.3705 E_angle = 3.2543 +E_dihed = 1.1962 E_impro = 0.0000 E_vdwl = 759.1016 +E_coul = 14761.4436 E_long = -19525.5397 Press = -153.3399 +Volume = 11052.4014 +SHAKE stats (type/ave/delta) on step 1720000 + 2 1.08999 2.08567e-08 + 4 0.944987 0 + 5 0.999987 3.4224e-06 + 6 109.47 0.000362509 +---------------- Step 1720000 ----- CPU = 5670.3589 (sec) ---------------- +TotEng = -3405.0158 KinEng = 647.4954 Temp = 298.9284 +PotEng = -4052.5112 E_bond = 1.2228 E_angle = 1.8037 +E_dihed = 0.4723 E_impro = 0.0000 E_vdwl = 797.5006 +E_coul = 14670.7517 E_long = -19524.2624 Press = 380.4806 +Volume = 11090.8893 +SHAKE stats (type/ave/delta) on step 1725000 + 2 1.09007 1.1969e-06 + 4 0.94506 0 + 5 1.00006 5.39593e-06 + 6 109.47 0.000429917 +---------------- Step 1725000 ----- CPU = 5686.9346 (sec) ---------------- +TotEng = -3394.8166 KinEng = 608.3815 Temp = 280.8707 +PotEng = -4003.1981 E_bond = 0.4693 E_angle = 3.6172 +E_dihed = 2.2945 E_impro = 0.0000 E_vdwl = 729.6664 +E_coul = 14787.6302 E_long = -19526.8757 Press = -826.7450 +Volume = 11082.2776 +SHAKE stats (type/ave/delta) on step 1730000 + 2 1.09007 5.55337e-07 + 4 0.945057 0 + 5 1.00006 5.18106e-06 + 6 109.47 0.000438413 +---------------- Step 1730000 ----- CPU = 5703.4867 (sec) ---------------- +TotEng = -3345.6922 KinEng = 673.0779 Temp = 310.7390 +PotEng = -4018.7701 E_bond = 0.0170 E_angle = 2.9496 +E_dihed = 1.8820 E_impro = 0.0000 E_vdwl = 779.9095 +E_coul = 14719.4188 E_long = -19522.9471 Press = 265.7635 +Volume = 11095.0362 +SHAKE stats (type/ave/delta) on step 1735000 + 2 1.09002 7.13017e-07 + 4 0.945017 0 + 5 1.00002 4.89565e-06 + 6 109.47 0.000427731 +---------------- Step 1735000 ----- CPU = 5719.8825 (sec) ---------------- +TotEng = -3412.6192 KinEng = 642.8459 Temp = 296.7818 +PotEng = -4055.4651 E_bond = 0.2898 E_angle = 1.2609 +E_dihed = 0.2632 E_impro = 0.0000 E_vdwl = 744.7620 +E_coul = 14723.5169 E_long = -19525.5579 Press = -515.5188 +Volume = 10850.0710 +SHAKE stats (type/ave/delta) on step 1740000 + 2 1.08998 6.74883e-07 + 4 0.944981 0 + 5 0.999981 4.97946e-06 + 6 109.47 0.000417789 +---------------- Step 1740000 ----- CPU = 5736.0392 (sec) ---------------- +TotEng = -3337.6825 KinEng = 666.8258 Temp = 307.8526 +PotEng = -4004.5083 E_bond = 0.0918 E_angle = 6.5500 +E_dihed = 0.2300 E_impro = 0.0000 E_vdwl = 751.2758 +E_coul = 14760.8731 E_long = -19523.5290 Press = -403.4663 +Volume = 11129.0868 +SHAKE stats (type/ave/delta) on step 1745000 + 2 1.08996 2.18468e-06 + 4 0.944962 0 + 5 0.99996 1.08054e-05 + 6 109.47 0.000862749 +---------------- Step 1745000 ----- CPU = 5752.2330 (sec) ---------------- +TotEng = -3350.5869 KinEng = 662.1251 Temp = 305.6825 +PotEng = -4012.7120 E_bond = 1.4110 E_angle = 3.3422 +E_dihed = 0.3032 E_impro = 0.0000 E_vdwl = 738.7426 +E_coul = 14768.4610 E_long = -19524.9720 Press = -342.8109 +Volume = 11010.4970 +SHAKE stats (type/ave/delta) on step 1750000 + 2 1.08998 1.07232e-06 + 4 0.94498 0 + 5 0.99998 5.36437e-06 + 6 109.47 0.000398183 +---------------- Step 1750000 ----- CPU = 5768.8341 (sec) ---------------- +TotEng = -3390.3861 KinEng = 636.3913 Temp = 293.8020 +PotEng = -4026.7775 E_bond = 0.2764 E_angle = 6.5601 +E_dihed = 1.0847 E_impro = 0.0000 E_vdwl = 797.2547 +E_coul = 14690.7782 E_long = -19522.7315 Press = 25.7329 +Volume = 11221.9288 +SHAKE stats (type/ave/delta) on step 1755000 + 2 1.08998 3.27564e-06 + 4 0.944985 0 + 5 0.999986 9.89407e-06 + 6 109.47 0.00101617 +---------------- Step 1755000 ----- CPU = 5783.9727 (sec) ---------------- +TotEng = -3350.7354 KinEng = 644.7670 Temp = 297.6688 +PotEng = -3995.5024 E_bond = 1.3403 E_angle = 2.9561 +E_dihed = 1.1423 E_impro = 0.0000 E_vdwl = 737.6364 +E_coul = 14785.1052 E_long = -19523.6828 Press = -530.7997 +Volume = 11044.7354 +SHAKE stats (type/ave/delta) on step 1760000 + 2 1.09 1.03363e-06 + 4 0.945 0 + 5 1 7.95514e-06 + 6 109.47 0.000463175 +---------------- Step 1760000 ----- CPU = 5799.5873 (sec) ---------------- +TotEng = -3361.1708 KinEng = 652.3119 Temp = 301.1520 +PotEng = -4013.4826 E_bond = 0.0936 E_angle = 3.2126 +E_dihed = 0.2051 E_impro = 0.0000 E_vdwl = 761.9970 +E_coul = 14743.4253 E_long = -19522.4163 Press = -67.9460 +Volume = 11099.2328 +SHAKE stats (type/ave/delta) on step 1765000 + 2 1.08986 1.47907e-06 + 4 0.944874 0 + 5 0.999869 8.19804e-06 + 6 109.47 0.000679884 +---------------- Step 1765000 ----- CPU = 5815.0504 (sec) ---------------- +TotEng = -3322.2848 KinEng = 646.8125 Temp = 298.6131 +PotEng = -3969.0972 E_bond = 2.0168 E_angle = 2.3042 +E_dihed = 1.2619 E_impro = 0.0000 E_vdwl = 734.7845 +E_coul = 14816.3058 E_long = -19525.7704 Press = -533.6088 +Volume = 11140.1593 +SHAKE stats (type/ave/delta) on step 1770000 + 2 1.08987 9.44985e-08 + 4 0.944888 0 + 5 0.999883 4.22915e-06 + 6 109.47 0.000357353 +---------------- Step 1770000 ----- CPU = 5830.4151 (sec) ---------------- +TotEng = -3391.9206 KinEng = 650.7205 Temp = 300.4173 +PotEng = -4042.6410 E_bond = 0.0640 E_angle = 6.7248 +E_dihed = 0.6207 E_impro = 0.0000 E_vdwl = 848.2435 +E_coul = 14626.9865 E_long = -19525.2805 Press = 1391.1765 +Volume = 11022.2376 +SHAKE stats (type/ave/delta) on step 1775000 + 2 1.09004 1.11338e-06 + 4 0.945037 0 + 5 1.00004 8.09155e-06 + 6 109.47 0.00057272 +---------------- Step 1775000 ----- CPU = 5845.6413 (sec) ---------------- +TotEng = -3391.9481 KinEng = 662.7211 Temp = 305.9576 +PotEng = -4054.6693 E_bond = 0.0517 E_angle = 2.0098 +E_dihed = 0.1310 E_impro = 0.0000 E_vdwl = 767.7612 +E_coul = 14699.2673 E_long = -19523.8902 Press = -286.1033 +Volume = 10932.3064 +SHAKE stats (type/ave/delta) on step 1780000 + 2 1.08996 1.76404e-06 + 4 0.944969 0 + 5 0.999967 8.86661e-06 + 6 109.47 0.000813069 +---------------- Step 1780000 ----- CPU = 5861.6296 (sec) ---------------- +TotEng = -3353.8085 KinEng = 672.2135 Temp = 310.3400 +PotEng = -4026.0220 E_bond = 1.7552 E_angle = 4.0439 +E_dihed = 0.2888 E_impro = 0.0000 E_vdwl = 767.4561 +E_coul = 14726.6372 E_long = -19526.2032 Press = 357.3123 +Volume = 10745.0369 +SHAKE stats (type/ave/delta) on step 1785000 + 2 1.09 1.77955e-06 + 4 0.945001 0 + 5 1 4.03012e-06 + 6 109.47 0.000419718 +---------------- Step 1785000 ----- CPU = 5878.7633 (sec) ---------------- +TotEng = -3427.9466 KinEng = 634.9482 Temp = 293.1357 +PotEng = -4062.8948 E_bond = 0.5062 E_angle = 3.0034 +E_dihed = 0.3607 E_impro = 0.0000 E_vdwl = 749.0209 +E_coul = 14706.9024 E_long = -19522.6883 Press = -216.4782 +Volume = 10722.0020 +SHAKE stats (type/ave/delta) on step 1790000 + 2 1.09 5.23253e-07 + 4 0.945002 0 + 5 1 6.66024e-06 + 6 109.47 0.000541931 +---------------- Step 1790000 ----- CPU = 5895.4977 (sec) ---------------- +TotEng = -3296.9045 KinEng = 662.5618 Temp = 305.8841 +PotEng = -3959.4664 E_bond = 0.9028 E_angle = 5.4997 +E_dihed = 0.1928 E_impro = 0.0000 E_vdwl = 744.4075 +E_coul = 14814.8934 E_long = -19525.3626 Press = 206.7666 +Volume = 10889.9420 +SHAKE stats (type/ave/delta) on step 1795000 + 2 1.08992 2.60726e-07 + 4 0.944928 0 + 5 0.999925 4.2492e-06 + 6 109.47 0.00042438 +---------------- Step 1795000 ----- CPU = 5912.0371 (sec) ---------------- +TotEng = -3437.2154 KinEng = 642.6175 Temp = 296.6764 +PotEng = -4079.8329 E_bond = 0.5703 E_angle = 6.1665 +E_dihed = 0.9434 E_impro = 0.0000 E_vdwl = 772.5973 +E_coul = 14664.8187 E_long = -19524.9291 Press = -279.1644 +Volume = 10988.7096 +SHAKE stats (type/ave/delta) on step 1800000 + 2 1.08988 3.96892e-07 + 4 0.944899 0 + 5 0.999894 4.45078e-06 + 6 109.47 0.000401013 +---------------- Step 1800000 ----- CPU = 5928.4269 (sec) ---------------- +TotEng = -3382.5221 KinEng = 641.9538 Temp = 296.3700 +PotEng = -4024.4759 E_bond = 0.0497 E_angle = 3.3028 +E_dihed = 0.8016 E_impro = 0.0000 E_vdwl = 723.9051 +E_coul = 14773.3237 E_long = -19525.8588 Press = -804.5946 +Volume = 10884.8555 +SHAKE stats (type/ave/delta) on step 1805000 + 2 1.09 1.25621e-06 + 4 0.945004 0 + 5 1 6.91303e-06 + 6 109.47 0.000634028 +---------------- Step 1805000 ----- CPU = 5945.1219 (sec) ---------------- +TotEng = -3440.0929 KinEng = 644.9710 Temp = 297.7630 +PotEng = -4085.0640 E_bond = 0.4039 E_angle = 5.6768 +E_dihed = 0.5237 E_impro = 0.0000 E_vdwl = 780.4756 +E_coul = 14654.1244 E_long = -19526.2684 Press = 57.1757 +Volume = 10655.1499 +SHAKE stats (type/ave/delta) on step 1810000 + 2 1.09006 2.62736e-07 + 4 0.945049 0 + 5 1.00005 1.00204e-05 + 6 109.47 0.000612857 +---------------- Step 1810000 ----- CPU = 5962.0497 (sec) ---------------- +TotEng = -3357.2270 KinEng = 666.8267 Temp = 307.8530 +PotEng = -4024.0537 E_bond = 0.4957 E_angle = 4.1156 +E_dihed = 1.5549 E_impro = 0.0000 E_vdwl = 809.7098 +E_coul = 14682.6958 E_long = -19522.6255 Press = 961.1304 +Volume = 10976.1039 +SHAKE stats (type/ave/delta) on step 1815000 + 2 1.08999 1.27949e-06 + 4 0.944991 0 + 5 0.999991 6.11899e-06 + 6 109.47 0.000686756 +---------------- Step 1815000 ----- CPU = 5978.7587 (sec) ---------------- +TotEng = -3355.8299 KinEng = 642.7231 Temp = 296.7251 +PotEng = -3998.5529 E_bond = 0.1929 E_angle = 1.5867 +E_dihed = 0.5866 E_impro = 0.0000 E_vdwl = 771.3191 +E_coul = 14753.7725 E_long = -19526.0108 Press = 355.7560 +Volume = 10943.6381 +SHAKE stats (type/ave/delta) on step 1820000 + 2 1.08995 3.48646e-07 + 4 0.944957 0 + 5 0.999955 3.85546e-06 + 6 109.47 0.000480553 +---------------- Step 1820000 ----- CPU = 5995.5887 (sec) ---------------- +TotEng = -3407.2026 KinEng = 627.8052 Temp = 289.8380 +PotEng = -4035.0079 E_bond = 0.1826 E_angle = 1.4234 +E_dihed = 0.6118 E_impro = 0.0000 E_vdwl = 782.7375 +E_coul = 14702.4277 E_long = -19522.3908 Press = 93.3131 +Volume = 11102.7925 +SHAKE stats (type/ave/delta) on step 1825000 + 2 1.09006 1.31446e-06 + 4 0.945055 0 + 5 1.00006 6.05804e-06 + 6 109.47 0.000682693 +---------------- Step 1825000 ----- CPU = 6012.2641 (sec) ---------------- +TotEng = -3316.8310 KinEng = 681.2770 Temp = 314.5243 +PotEng = -3998.1080 E_bond = 0.0817 E_angle = 4.4661 +E_dihed = 1.4199 E_impro = 0.0000 E_vdwl = 792.8429 +E_coul = 14729.4956 E_long = -19526.4142 Press = 708.0156 +Volume = 11023.6635 +SHAKE stats (type/ave/delta) on step 1830000 + 2 1.08983 2.21011e-07 + 4 0.944854 0 + 5 0.999847 4.77762e-06 + 6 109.47 0.000369298 +---------------- Step 1830000 ----- CPU = 6028.0816 (sec) ---------------- +TotEng = -3387.3483 KinEng = 671.6176 Temp = 310.0648 +PotEng = -4058.9659 E_bond = 0.0260 E_angle = 2.9066 +E_dihed = 0.3265 E_impro = 0.0000 E_vdwl = 772.4851 +E_coul = 14689.5084 E_long = -19524.2185 Press = -124.5118 +Volume = 11017.5185 +SHAKE stats (type/ave/delta) on step 1835000 + 2 1.09001 2.43208e-06 + 4 0.945008 0 + 5 1.00001 1.15208e-05 + 6 109.47 0.000821637 +---------------- Step 1835000 ----- CPU = 6044.0064 (sec) ---------------- +TotEng = -3371.1897 KinEng = 601.2251 Temp = 277.5668 +PotEng = -3972.4148 E_bond = 0.6886 E_angle = 4.4146 +E_dihed = 0.1849 E_impro = 0.0000 E_vdwl = 766.6867 +E_coul = 14779.1092 E_long = -19523.4989 Press = 60.1133 +Volume = 11203.8240 +SHAKE stats (type/ave/delta) on step 1840000 + 2 1.08995 4.30937e-07 + 4 0.944953 0 + 5 0.999951 3.72893e-06 + 6 109.47 0.000406812 +---------------- Step 1840000 ----- CPU = 6060.0690 (sec) ---------------- +TotEng = -3400.9405 KinEng = 629.5799 Temp = 290.6574 +PotEng = -4030.5205 E_bond = 0.5308 E_angle = 4.9501 +E_dihed = 0.3342 E_impro = 0.0000 E_vdwl = 745.9669 +E_coul = 14743.5919 E_long = -19525.8944 Press = -611.6637 +Volume = 10905.7448 +SHAKE stats (type/ave/delta) on step 1845000 + 2 1.09004 6.33884e-07 + 4 0.945034 0 + 5 1.00004 5.3521e-06 + 6 109.47 0.000372944 +---------------- Step 1845000 ----- CPU = 6076.1456 (sec) ---------------- +TotEng = -3313.9627 KinEng = 701.3792 Temp = 323.8049 +PotEng = -4015.3419 E_bond = 0.2659 E_angle = 3.8315 +E_dihed = 0.3288 E_impro = 0.0000 E_vdwl = 753.1843 +E_coul = 14751.5112 E_long = -19524.4637 Press = -280.7105 +Volume = 11102.0644 +SHAKE stats (type/ave/delta) on step 1850000 + 2 1.08995 2.08639e-06 + 4 0.94496 0 + 5 0.999958 6.7634e-06 + 6 109.47 0.000584975 +---------------- Step 1850000 ----- CPU = 6093.1982 (sec) ---------------- +TotEng = -3443.1935 KinEng = 640.6652 Temp = 295.7751 +PotEng = -4083.8587 E_bond = 0.1460 E_angle = 4.9423 +E_dihed = 0.1252 E_impro = 0.0000 E_vdwl = 863.2717 +E_coul = 14571.4937 E_long = -19523.8376 Press = 1818.1660 +Volume = 10664.1515 +SHAKE stats (type/ave/delta) on step 1855000 + 2 1.08996 5.21857e-06 + 4 0.944962 0 + 5 0.999962 7.40758e-06 + 6 109.47 0.000791414 +---------------- Step 1855000 ----- CPU = 6109.7891 (sec) ---------------- +TotEng = -3333.5594 KinEng = 665.5820 Temp = 307.2784 +PotEng = -3999.1414 E_bond = 0.1589 E_angle = 5.0663 +E_dihed = 1.0634 E_impro = 0.0000 E_vdwl = 766.5488 +E_coul = 14751.6243 E_long = -19523.6032 Press = 543.8877 +Volume = 10844.5210 +SHAKE stats (type/ave/delta) on step 1860000 + 2 1.0901 2.34219e-07 + 4 0.94509 0 + 5 1.0001 3.52569e-06 + 6 109.47 0.000371641 +---------------- Step 1860000 ----- CPU = 6126.6294 (sec) ---------------- +TotEng = -3423.7371 KinEng = 598.5885 Temp = 276.3496 +PotEng = -4022.3256 E_bond = 0.1256 E_angle = 4.3360 +E_dihed = 2.0332 E_impro = 0.0000 E_vdwl = 771.4429 +E_coul = 14724.4755 E_long = -19524.7388 Press = -133.1484 +Volume = 10986.1580 +SHAKE stats (type/ave/delta) on step 1865000 + 2 1.08999 7.17351e-07 + 4 0.944991 0 + 5 0.999992 4.01057e-06 + 6 109.47 0.000355689 +---------------- Step 1865000 ----- CPU = 6143.3333 (sec) ---------------- +TotEng = -3409.8530 KinEng = 633.1560 Temp = 292.3083 +PotEng = -4043.0090 E_bond = 1.5722 E_angle = 6.3357 +E_dihed = 0.3088 E_impro = 0.0000 E_vdwl = 766.7397 +E_coul = 14708.8878 E_long = -19526.8533 Press = -189.6232 +Volume = 10941.8669 +SHAKE stats (type/ave/delta) on step 1870000 + 2 1.09011 2.1422e-06 + 4 0.945091 0 + 5 1.0001 1.07853e-05 + 6 109.47 0.000947323 +---------------- Step 1870000 ----- CPU = 6159.9869 (sec) ---------------- +TotEng = -3338.8077 KinEng = 660.1467 Temp = 304.7691 +PotEng = -3998.9544 E_bond = 0.0101 E_angle = 5.9682 +E_dihed = 0.3826 E_impro = 0.0000 E_vdwl = 746.0042 +E_coul = 14773.3715 E_long = -19524.6911 Press = -339.4029 +Volume = 11058.2497 +SHAKE stats (type/ave/delta) on step 1875000 + 2 1.08991 1.73846e-06 + 4 0.944921 0 + 5 0.999917 7.25156e-06 + 6 109.47 0.000606838 +---------------- Step 1875000 ----- CPU = 6176.6931 (sec) ---------------- +TotEng = -3363.8926 KinEng = 627.3932 Temp = 289.6478 +PotEng = -3991.2859 E_bond = 0.3187 E_angle = 4.0901 +E_dihed = 0.8128 E_impro = 0.0000 E_vdwl = 712.7466 +E_coul = 14812.5780 E_long = -19521.8320 Press = -920.2817 +Volume = 10902.6465 +SHAKE stats (type/ave/delta) on step 1880000 + 2 1.09013 8.91476e-07 + 4 0.945116 0 + 5 1.00012 6.1262e-06 + 6 109.47 0.000540984 +---------------- Step 1880000 ----- CPU = 6192.3280 (sec) ---------------- +TotEng = -3447.1133 KinEng = 660.8847 Temp = 305.1098 +PotEng = -4107.9979 E_bond = 0.4920 E_angle = 3.6380 +E_dihed = 0.0908 E_impro = 0.0000 E_vdwl = 729.9586 +E_coul = 14684.1683 E_long = -19526.3457 Press = -1401.4422 +Volume = 11050.7205 +SHAKE stats (type/ave/delta) on step 1885000 + 2 1.08987 1.53422e-06 + 4 0.944887 0 + 5 0.999881 6.36775e-06 + 6 109.47 0.000791479 +---------------- Step 1885000 ----- CPU = 6207.6521 (sec) ---------------- +TotEng = -3425.1034 KinEng = 628.8119 Temp = 290.3028 +PotEng = -4053.9153 E_bond = 0.4661 E_angle = 5.8976 +E_dihed = 0.6727 E_impro = 0.0000 E_vdwl = 785.4246 +E_coul = 14678.2167 E_long = -19524.5930 Press = 130.0236 +Volume = 11051.9448 +SHAKE stats (type/ave/delta) on step 1890000 + 2 1.08994 4.18573e-07 + 4 0.944951 0 + 5 0.999949 3.78189e-06 + 6 109.47 0.00033696 +---------------- Step 1890000 ----- CPU = 6223.0229 (sec) ---------------- +TotEng = -3354.8888 KinEng = 657.8298 Temp = 303.6994 +PotEng = -4012.7186 E_bond = 1.1869 E_angle = 2.6639 +E_dihed = 2.4589 E_impro = 0.0000 E_vdwl = 748.3857 +E_coul = 14753.6588 E_long = -19521.0728 Press = -528.9380 +Volume = 11061.1946 +SHAKE stats (type/ave/delta) on step 1895000 + 2 1.08987 1.4922e-06 + 4 0.944891 0 + 5 0.999882 1.28451e-05 + 6 109.47 0.00146332 +---------------- Step 1895000 ----- CPU = 6238.5328 (sec) ---------------- +TotEng = -3359.8173 KinEng = 652.5532 Temp = 301.2634 +PotEng = -4012.3705 E_bond = 0.0998 E_angle = 5.2705 +E_dihed = 0.8021 E_impro = 0.0000 E_vdwl = 769.1722 +E_coul = 14737.4122 E_long = -19525.1272 Press = 454.5993 +Volume = 10806.0507 +SHAKE stats (type/ave/delta) on step 1900000 + 2 1.09008 8.6834e-07 + 4 0.945074 0 + 5 1.00008 4.53855e-06 + 6 109.47 0.000489074 +---------------- Step 1900000 ----- CPU = 6253.7941 (sec) ---------------- +TotEng = -3357.1116 KinEng = 640.1726 Temp = 295.5477 +PotEng = -3997.2842 E_bond = 0.7912 E_angle = 5.5136 +E_dihed = 1.6129 E_impro = 0.0000 E_vdwl = 743.2091 +E_coul = 14774.2213 E_long = -19522.6323 Press = -332.5044 +Volume = 10875.7379 +SHAKE stats (type/ave/delta) on step 1905000 + 2 1.08994 7.93389e-06 + 4 0.944947 0 + 5 0.999946 1.37639e-05 + 6 109.47 0.00166694 +---------------- Step 1905000 ----- CPU = 6270.3319 (sec) ---------------- +TotEng = -3420.8370 KinEng = 654.7179 Temp = 302.2628 +PotEng = -4075.5549 E_bond = 0.3458 E_angle = 2.5370 +E_dihed = 0.9840 E_impro = 0.0000 E_vdwl = 835.4692 +E_coul = 14610.1239 E_long = -19525.0149 Press = 934.2921 +Volume = 11015.3529 +SHAKE stats (type/ave/delta) on step 1910000 + 2 1.09007 1.43417e-06 + 4 0.945058 0 + 5 1.00006 5.81662e-06 + 6 109.47 0.000523489 +---------------- Step 1910000 ----- CPU = 6286.8705 (sec) ---------------- +TotEng = -3303.4410 KinEng = 688.2718 Temp = 317.7536 +PotEng = -3991.7128 E_bond = 0.3203 E_angle = 2.6524 +E_dihed = 0.2784 E_impro = 0.0000 E_vdwl = 747.2153 +E_coul = 14775.7695 E_long = -19517.9488 Press = -3.2872 +Volume = 11123.0896 +SHAKE stats (type/ave/delta) on step 1915000 + 2 1.08996 5.58722e-07 + 4 0.944966 0 + 5 0.999965 5.29433e-06 + 6 109.47 0.000452085 +---------------- Step 1915000 ----- CPU = 6303.5494 (sec) ---------------- +TotEng = -3330.1234 KinEng = 684.0116 Temp = 315.7868 +PotEng = -4014.1351 E_bond = 0.4409 E_angle = 5.3956 +E_dihed = 1.8132 E_impro = 0.0000 E_vdwl = 745.3092 +E_coul = 14756.4542 E_long = -19523.5481 Press = -243.3715 +Volume = 10881.7413 +SHAKE stats (type/ave/delta) on step 1920000 + 2 1.09005 7.57366e-07 + 4 0.945043 0 + 5 1.00005 9.5711e-06 + 6 109.47 0.000767171 +---------------- Step 1920000 ----- CPU = 6320.0783 (sec) ---------------- +TotEng = -3360.5955 KinEng = 662.8457 Temp = 306.0151 +PotEng = -4023.4412 E_bond = 0.6235 E_angle = 5.3224 +E_dihed = 1.6692 E_impro = 0.0000 E_vdwl = 737.5256 +E_coul = 14756.6211 E_long = -19525.2029 Press = -624.8939 +Volume = 10949.2929 +SHAKE stats (type/ave/delta) on step 1925000 + 2 1.09002 1.52038e-06 + 4 0.945016 0 + 5 1.00002 9.05359e-06 + 6 109.47 0.000651483 +---------------- Step 1925000 ----- CPU = 6336.5580 (sec) ---------------- +TotEng = -3419.0009 KinEng = 644.3932 Temp = 297.4962 +PotEng = -4063.3941 E_bond = 0.2406 E_angle = 2.8999 +E_dihed = 0.3316 E_impro = 0.0000 E_vdwl = 820.3140 +E_coul = 14637.5009 E_long = -19524.6810 Press = 930.9891 +Volume = 10745.6445 +SHAKE stats (type/ave/delta) on step 1930000 + 2 1.08984 1.23337e-06 + 4 0.94486 0 + 5 0.999854 6.77562e-06 + 6 109.47 0.000814399 +---------------- Step 1930000 ----- CPU = 6353.0350 (sec) ---------------- +TotEng = -3306.0531 KinEng = 662.9614 Temp = 306.0686 +PotEng = -3969.0146 E_bond = 0.0882 E_angle = 2.6277 +E_dihed = 1.3968 E_impro = 0.0000 E_vdwl = 738.2669 +E_coul = 14805.6638 E_long = -19517.0579 Press = -556.2180 +Volume = 11168.1048 +SHAKE stats (type/ave/delta) on step 1935000 + 2 1.08995 1.25021e-06 + 4 0.944961 0 + 5 0.999959 4.77259e-06 + 6 109.47 0.000463309 +---------------- Step 1935000 ----- CPU = 6369.5929 (sec) ---------------- +TotEng = -3359.3333 KinEng = 677.6577 Temp = 312.8534 +PotEng = -4036.9910 E_bond = 0.5499 E_angle = 3.8035 +E_dihed = 0.1598 E_impro = 0.0000 E_vdwl = 743.7638 +E_coul = 14739.8073 E_long = -19525.0753 Press = -526.5196 +Volume = 10912.9067 +SHAKE stats (type/ave/delta) on step 1940000 + 2 1.08985 4.22351e-06 + 4 0.944872 0 + 5 0.999865 7.52015e-06 + 6 109.47 0.000945212 +---------------- Step 1940000 ----- CPU = 6386.1423 (sec) ---------------- +TotEng = -3341.3498 KinEng = 670.8356 Temp = 309.7038 +PotEng = -4012.1854 E_bond = 0.8531 E_angle = 3.3040 +E_dihed = 1.7317 E_impro = 0.0000 E_vdwl = 717.0413 +E_coul = 14787.9274 E_long = -19523.0429 Press = -734.5720 +Volume = 10912.6794 +SHAKE stats (type/ave/delta) on step 1945000 + 2 1.0899 6.53382e-06 + 4 0.944912 0 + 5 0.999909 7.04324e-06 + 6 109.47 0.000917013 +---------------- Step 1945000 ----- CPU = 6402.7808 (sec) ---------------- +TotEng = -3367.6221 KinEng = 650.3142 Temp = 300.2297 +PotEng = -4017.9363 E_bond = 0.3612 E_angle = 3.8993 +E_dihed = 0.5231 E_impro = 0.0000 E_vdwl = 715.9598 +E_coul = 14785.3566 E_long = -19524.0363 Press = -937.4125 +Volume = 11005.3980 +SHAKE stats (type/ave/delta) on step 1950000 + 2 1.09007 2.43421e-06 + 4 0.945061 0 + 5 1.00007 7.30946e-06 + 6 109.47 0.000511481 +---------------- Step 1950000 ----- CPU = 6419.7666 (sec) ---------------- +TotEng = -3438.1682 KinEng = 656.1253 Temp = 302.9125 +PotEng = -4094.2935 E_bond = 2.0120 E_angle = 5.2856 +E_dihed = 0.6657 E_impro = 0.0000 E_vdwl = 824.6918 +E_coul = 14596.6795 E_long = -19523.6281 Press = 747.0662 +Volume = 10830.1226 +SHAKE stats (type/ave/delta) on step 1955000 + 2 1.08993 2.49985e-06 + 4 0.94494 0 + 5 0.999937 8.1225e-06 + 6 109.47 0.000683562 +---------------- Step 1955000 ----- CPU = 6436.7159 (sec) ---------------- +TotEng = -3384.9518 KinEng = 644.5851 Temp = 297.5848 +PotEng = -4029.5369 E_bond = 0.8168 E_angle = 3.7353 +E_dihed = 0.3439 E_impro = 0.0000 E_vdwl = 782.7538 +E_coul = 14706.7438 E_long = -19523.9306 Press = 235.5355 +Volume = 10883.6712 +SHAKE stats (type/ave/delta) on step 1960000 + 2 1.08996 1.34713e-06 + 4 0.944967 0 + 5 0.999966 4.42869e-06 + 6 109.47 0.000479549 +---------------- Step 1960000 ----- CPU = 6453.7444 (sec) ---------------- +TotEng = -3374.2374 KinEng = 651.1400 Temp = 300.6110 +PotEng = -4025.3774 E_bond = 0.0602 E_angle = 5.0944 +E_dihed = 2.3793 E_impro = 0.0000 E_vdwl = 706.1593 +E_coul = 14785.5441 E_long = -19524.6147 Press = -1182.9346 +Volume = 10927.3211 +SHAKE stats (type/ave/delta) on step 1965000 + 2 1.09009 3.25996e-06 + 4 0.945074 0 + 5 1.00008 8.41086e-06 + 6 109.47 0.000686085 +---------------- Step 1965000 ----- CPU = 6470.7318 (sec) ---------------- +TotEng = -3301.3922 KinEng = 676.0821 Temp = 312.1260 +PotEng = -3977.4744 E_bond = 0.9801 E_angle = 6.4661 +E_dihed = 0.1679 E_impro = 0.0000 E_vdwl = 730.3464 +E_coul = 14806.3991 E_long = -19521.8340 Press = -738.4890 +Volume = 11317.5022 +SHAKE stats (type/ave/delta) on step 1970000 + 2 1.08999 3.91427e-06 + 4 0.944994 0 + 5 0.999993 6.13804e-06 + 6 109.47 0.000641018 +---------------- Step 1970000 ----- CPU = 6487.6561 (sec) ---------------- +TotEng = -3307.7763 KinEng = 702.4036 Temp = 324.2778 +PotEng = -4010.1799 E_bond = 1.5646 E_angle = 6.5732 +E_dihed = 1.2136 E_impro = 0.0000 E_vdwl = 800.1557 +E_coul = 14704.2663 E_long = -19523.9532 Press = 591.6879 +Volume = 10922.9932 +SHAKE stats (type/ave/delta) on step 1975000 + 2 1.09011 2.61579e-06 + 4 0.945093 0 + 5 1.0001 7.62852e-06 + 6 109.47 0.000492142 +---------------- Step 1975000 ----- CPU = 6505.0018 (sec) ---------------- +TotEng = -3341.3799 KinEng = 673.9752 Temp = 311.1533 +PotEng = -4015.3550 E_bond = 0.6998 E_angle = 5.6486 +E_dihed = 1.4543 E_impro = 0.0000 E_vdwl = 786.0753 +E_coul = 14715.0680 E_long = -19524.3011 Press = 358.4717 +Volume = 10994.3612 +SHAKE stats (type/ave/delta) on step 1980000 + 2 1.08996 6.03451e-06 + 4 0.94496 0 + 5 0.99996 1.18926e-05 + 6 109.47 0.00117878 +---------------- Step 1980000 ----- CPU = 6521.7988 (sec) ---------------- +TotEng = -3304.6910 KinEng = 685.4458 Temp = 316.4489 +PotEng = -3990.1368 E_bond = 0.9090 E_angle = 3.6051 +E_dihed = 1.2514 E_impro = 0.0000 E_vdwl = 722.5980 +E_coul = 14808.0334 E_long = -19526.5336 Press = -571.1229 +Volume = 10889.3233 +SHAKE stats (type/ave/delta) on step 1985000 + 2 1.09006 1.57593e-07 + 4 0.945052 0 + 5 1.00006 3.34281e-06 + 6 109.47 0.000384297 +---------------- Step 1985000 ----- CPU = 6538.8587 (sec) ---------------- +TotEng = -3367.0002 KinEng = 622.0045 Temp = 287.1600 +PotEng = -3989.0046 E_bond = 0.6067 E_angle = 3.9976 +E_dihed = 1.4161 E_impro = 0.0000 E_vdwl = 814.2646 +E_coul = 14715.9879 E_long = -19525.2775 Press = 1217.2759 +Volume = 10877.8076 +SHAKE stats (type/ave/delta) on step 1990000 + 2 1.08998 1.35055e-06 + 4 0.944985 0 + 5 0.999985 3.87766e-06 + 6 109.47 0.000391376 +---------------- Step 1990000 ----- CPU = 6555.8085 (sec) ---------------- +TotEng = -3422.5311 KinEng = 653.6193 Temp = 301.7556 +PotEng = -4076.1504 E_bond = 0.7696 E_angle = 3.8141 +E_dihed = 0.1837 E_impro = 0.0000 E_vdwl = 723.9754 +E_coul = 14720.6697 E_long = -19525.5629 Press = -1272.8100 +Volume = 11134.3005 +SHAKE stats (type/ave/delta) on step 1995000 + 2 1.09012 9.98063e-07 + 4 0.945107 0 + 5 1.00011 5.93786e-06 + 6 109.47 0.00059238 +---------------- Step 1995000 ----- CPU = 6572.7376 (sec) ---------------- +TotEng = -3405.3607 KinEng = 648.5664 Temp = 299.4228 +PotEng = -4053.9271 E_bond = 0.7261 E_angle = 1.9569 +E_dihed = 0.1006 E_impro = 0.0000 E_vdwl = 776.7034 +E_coul = 14689.2633 E_long = -19522.6775 Press = 147.1069 +Volume = 10976.2384 +SHAKE stats (type/ave/delta) on step 2000000 + 2 1.08997 2.18516e-06 + 4 0.944973 0 + 5 0.999972 9.12187e-06 + 6 109.47 0.000693448 +---------------- Step 2000000 ----- CPU = 6589.3537 (sec) ---------------- +TotEng = -3442.4371 KinEng = 643.3469 Temp = 297.0132 +PotEng = -4085.7841 E_bond = 0.0270 E_angle = 4.0482 +E_dihed = 0.9225 E_impro = 0.0000 E_vdwl = 855.3719 +E_coul = 14576.3353 E_long = -19522.4889 Press = 1009.9195 +Volume = 10955.5923 +SHAKE stats (type/ave/delta) on step 2005000 + 2 1.08984 5.23984e-06 + 4 0.944862 0 + 5 0.999853 1.50941e-05 + 6 109.47 0.000841076 +---------------- Step 2005000 ----- CPU = 6604.9949 (sec) ---------------- +TotEng = -3429.6638 KinEng = 649.2619 Temp = 299.7439 +PotEng = -4078.9257 E_bond = 0.0248 E_angle = 4.2657 +E_dihed = 0.4605 E_impro = 0.0000 E_vdwl = 775.7664 +E_coul = 14663.6923 E_long = -19523.1355 Press = -305.1246 +Volume = 11024.1513 +SHAKE stats (type/ave/delta) on step 2010000 + 2 1.09008 3.08547e-06 + 4 0.945072 0 + 5 1.00008 1.68655e-05 + 6 109.47 0.00111996 +---------------- Step 2010000 ----- CPU = 6620.5606 (sec) ---------------- +TotEng = -3339.9449 KinEng = 691.4615 Temp = 319.2261 +PotEng = -4031.4063 E_bond = 0.3900 E_angle = 2.5102 +E_dihed = 0.9046 E_impro = 0.0000 E_vdwl = 774.8971 +E_coul = 14713.6618 E_long = -19523.7701 Press = 420.2035 +Volume = 11013.7801 +SHAKE stats (type/ave/delta) on step 2015000 + 2 1.08995 1.51701e-07 + 4 0.944953 0 + 5 0.999951 5.89291e-06 + 6 109.47 0.000412051 +---------------- Step 2015000 ----- CPU = 6636.6117 (sec) ---------------- +TotEng = -3314.6716 KinEng = 673.3123 Temp = 310.8473 +PotEng = -3987.9840 E_bond = 0.2219 E_angle = 3.1530 +E_dihed = 0.2817 E_impro = 0.0000 E_vdwl = 725.4612 +E_coul = 14805.7539 E_long = -19522.8557 Press = -727.2568 +Volume = 11069.6463 +SHAKE stats (type/ave/delta) on step 2020000 + 2 1.09013 3.31036e-06 + 4 0.945115 0 + 5 1.00012 1.09696e-05 + 6 109.47 0.000822977 +---------------- Step 2020000 ----- CPU = 6652.4009 (sec) ---------------- +TotEng = -3377.9100 KinEng = 682.8677 Temp = 315.2587 +PotEng = -4060.7777 E_bond = 1.1792 E_angle = 3.7412 +E_dihed = 0.2260 E_impro = 0.0000 E_vdwl = 775.9488 +E_coul = 14680.9186 E_long = -19522.7915 Press = 63.0014 +Volume = 10938.8232 +SHAKE stats (type/ave/delta) on step 2025000 + 2 1.08998 2.57314e-06 + 4 0.944981 0 + 5 0.999981 1.17871e-05 + 6 109.47 0.000608755 +---------------- Step 2025000 ----- CPU = 6667.6545 (sec) ---------------- +TotEng = -3343.8148 KinEng = 635.9169 Temp = 293.5829 +PotEng = -3979.7317 E_bond = 0.6228 E_angle = 3.0881 +E_dihed = 0.1010 E_impro = 0.0000 E_vdwl = 766.0247 +E_coul = 14775.7555 E_long = -19525.3238 Press = 294.9518 +Volume = 10954.1754 +SHAKE stats (type/ave/delta) on step 2030000 + 2 1.09011 2.28205e-06 + 4 0.945092 0 + 5 1.0001 8.9943e-06 + 6 109.47 0.000671116 +---------------- Step 2030000 ----- CPU = 6684.6046 (sec) ---------------- +TotEng = -3354.5469 KinEng = 643.6639 Temp = 297.1595 +PotEng = -3998.2108 E_bond = 0.2576 E_angle = 6.0636 +E_dihed = 0.2635 E_impro = 0.0000 E_vdwl = 837.4302 +E_coul = 14682.7528 E_long = -19524.9784 Press = 1425.6956 +Volume = 11108.2308 +SHAKE stats (type/ave/delta) on step 2035000 + 2 1.08998 7.37336e-07 + 4 0.944982 0 + 5 0.999982 5.28276e-06 + 6 109.47 0.000452095 +---------------- Step 2035000 ----- CPU = 6701.0550 (sec) ---------------- +TotEng = -3393.9189 KinEng = 638.2241 Temp = 294.6481 +PotEng = -4032.1429 E_bond = 0.3418 E_angle = 3.2369 +E_dihed = 0.5525 E_impro = 0.0000 E_vdwl = 794.8564 +E_coul = 14693.7200 E_long = -19524.8506 Press = 314.5638 +Volume = 10905.0158 +SHAKE stats (type/ave/delta) on step 2040000 + 2 1.08985 1.34237e-06 + 4 0.944872 0 + 5 0.999865 3.95839e-06 + 6 109.47 0.000352882 +---------------- Step 2040000 ----- CPU = 6717.7906 (sec) ---------------- +TotEng = -3357.1702 KinEng = 679.3336 Temp = 313.6271 +PotEng = -4036.5038 E_bond = 0.3594 E_angle = 2.4296 +E_dihed = 0.6011 E_impro = 0.0000 E_vdwl = 784.2141 +E_coul = 14698.8999 E_long = -19523.0079 Press = 435.5158 +Volume = 10769.7933 +SHAKE stats (type/ave/delta) on step 2045000 + 2 1.09004 3.67968e-07 + 4 0.945032 0 + 5 1.00003 4.01452e-06 + 6 109.47 0.000489375 +---------------- Step 2045000 ----- CPU = 6734.5481 (sec) ---------------- +TotEng = -3399.3062 KinEng = 653.7592 Temp = 301.8202 +PotEng = -4053.0654 E_bond = 0.4776 E_angle = 4.4003 +E_dihed = 0.1504 E_impro = 0.0000 E_vdwl = 774.9312 +E_coul = 14687.5990 E_long = -19520.6239 Press = 281.3567 +Volume = 10813.4602 +SHAKE stats (type/ave/delta) on step 2050000 + 2 1.08998 2.21979e-07 + 4 0.944982 0 + 5 0.999981 4.79408e-06 + 6 109.47 0.000377194 +---------------- Step 2050000 ----- CPU = 6751.4407 (sec) ---------------- +TotEng = -3362.2231 KinEng = 661.1552 Temp = 305.2347 +PotEng = -4023.3783 E_bond = 1.0194 E_angle = 4.2569 +E_dihed = 0.1626 E_impro = 0.0000 E_vdwl = 795.3241 +E_coul = 14701.5382 E_long = -19525.6795 Press = 223.0817 +Volume = 11000.1572 +SHAKE stats (type/ave/delta) on step 2055000 + 2 1.09026 1.51043e-07 + 4 0.945224 0 + 5 1.00024 3.57077e-06 + 6 109.47 0.000413641 +---------------- Step 2055000 ----- CPU = 6768.7818 (sec) ---------------- +TotEng = -3377.8893 KinEng = 635.6693 Temp = 293.4686 +PotEng = -4013.5586 E_bond = 0.3833 E_angle = 4.4796 +E_dihed = 0.1768 E_impro = 0.0000 E_vdwl = 778.8194 +E_coul = 14725.2448 E_long = -19522.6624 Press = 341.6530 +Volume = 10819.0860 +SHAKE stats (type/ave/delta) on step 2060000 + 2 1.09004 1.31373e-06 + 4 0.945039 0 + 5 1.00004 1.14481e-05 + 6 109.47 0.000855585 +---------------- Step 2060000 ----- CPU = 6785.3945 (sec) ---------------- +TotEng = -3393.7274 KinEng = 663.7144 Temp = 306.4162 +PotEng = -4057.4418 E_bond = 0.2189 E_angle = 4.0729 +E_dihed = 0.2667 E_impro = 0.0000 E_vdwl = 780.5049 +E_coul = 14681.7671 E_long = -19524.2723 Press = -51.8822 +Volume = 11050.9571 +SHAKE stats (type/ave/delta) on step 2065000 + 2 1.09011 2.15104e-06 + 4 0.945095 0 + 5 1.0001 6.59554e-06 + 6 109.47 0.000656423 +---------------- Step 2065000 ----- CPU = 6802.5382 (sec) ---------------- +TotEng = -3384.4423 KinEng = 646.3596 Temp = 298.4040 +PotEng = -4030.8019 E_bond = 0.2318 E_angle = 3.1208 +E_dihed = 0.3070 E_impro = 0.0000 E_vdwl = 735.2123 +E_coul = 14754.4236 E_long = -19524.0974 Press = -948.9927 +Volume = 11197.9178 +SHAKE stats (type/ave/delta) on step 2070000 + 2 1.09004 2.3527e-07 + 4 0.945033 0 + 5 1.00004 3.7047e-06 + 6 109.47 0.000388299 +---------------- Step 2070000 ----- CPU = 6819.8668 (sec) ---------------- +TotEng = -3401.6596 KinEng = 646.5366 Temp = 298.4857 +PotEng = -4048.1963 E_bond = 0.3731 E_angle = 2.9931 +E_dihed = 0.6599 E_impro = 0.0000 E_vdwl = 757.6219 +E_coul = 14716.6143 E_long = -19526.4585 Press = -192.9335 +Volume = 10821.3744 +SHAKE stats (type/ave/delta) on step 2075000 + 2 1.08997 6.19922e-07 + 4 0.944969 0 + 5 0.999968 8.39936e-06 + 6 109.47 0.000715159 +---------------- Step 2075000 ----- CPU = 6837.0758 (sec) ---------------- +TotEng = -3370.3689 KinEng = 687.7420 Temp = 317.5090 +PotEng = -4058.1110 E_bond = 0.0137 E_angle = 2.6219 +E_dihed = 0.3896 E_impro = 0.0000 E_vdwl = 773.2456 +E_coul = 14690.6026 E_long = -19524.9843 Press = 309.7225 +Volume = 10769.8314 +SHAKE stats (type/ave/delta) on step 2080000 + 2 1.09004 3.23146e-07 + 4 0.945038 0 + 5 1.00004 3.8075e-06 + 6 109.47 0.000485167 +---------------- Step 2080000 ----- CPU = 6854.1951 (sec) ---------------- +TotEng = -3362.4001 KinEng = 668.3595 Temp = 308.5607 +PotEng = -4030.7596 E_bond = 0.1116 E_angle = 3.0042 +E_dihed = 0.8102 E_impro = 0.0000 E_vdwl = 757.0535 +E_coul = 14733.7615 E_long = -19525.5006 Press = 191.5044 +Volume = 10825.3868 +SHAKE stats (type/ave/delta) on step 2085000 + 2 1.08992 4.24208e-07 + 4 0.944927 0 + 5 0.999924 4.71225e-06 + 6 109.47 0.000466785 +---------------- Step 2085000 ----- CPU = 6871.3189 (sec) ---------------- +TotEng = -3409.2998 KinEng = 636.5621 Temp = 293.8808 +PotEng = -4045.8619 E_bond = 0.3682 E_angle = 4.1398 +E_dihed = 0.2836 E_impro = 0.0000 E_vdwl = 735.0238 +E_coul = 14739.6948 E_long = -19525.3721 Press = -963.5653 +Volume = 11065.9994 +SHAKE stats (type/ave/delta) on step 2090000 + 2 1.09009 7.49407e-07 + 4 0.945074 0 + 5 1.00008 1.04885e-05 + 6 109.47 0.000854025 +---------------- Step 2090000 ----- CPU = 6888.6413 (sec) ---------------- +TotEng = -3380.8269 KinEng = 640.3592 Temp = 295.6338 +PotEng = -4021.1861 E_bond = 0.7480 E_angle = 4.8274 +E_dihed = 1.2268 E_impro = 0.0000 E_vdwl = 752.4296 +E_coul = 14743.9350 E_long = -19524.3528 Press = -418.7420 +Volume = 11081.4707 +SHAKE stats (type/ave/delta) on step 2095000 + 2 1.08994 3.80041e-07 + 4 0.944944 0 + 5 0.999942 4.62742e-06 + 6 109.47 0.000420248 +---------------- Step 2095000 ----- CPU = 6905.8993 (sec) ---------------- +TotEng = -3360.7690 KinEng = 641.4240 Temp = 296.1254 +PotEng = -4002.1930 E_bond = 0.3502 E_angle = 4.8183 +E_dihed = 2.6310 E_impro = 0.0000 E_vdwl = 775.8055 +E_coul = 14739.1079 E_long = -19524.9059 Press = 7.2384 +Volume = 11133.0606 +SHAKE stats (type/ave/delta) on step 2100000 + 2 1.09002 4.43953e-07 + 4 0.945013 0 + 5 1.00001 5.15355e-06 + 6 109.47 0.000513606 +---------------- Step 2100000 ----- CPU = 6923.1992 (sec) ---------------- +TotEng = -3399.5967 KinEng = 623.0464 Temp = 287.6410 +PotEng = -4022.6431 E_bond = 0.2302 E_angle = 6.9758 +E_dihed = 0.4473 E_impro = 0.0000 E_vdwl = 783.7352 +E_coul = 14711.9181 E_long = -19525.9496 Press = -238.2940 +Volume = 11098.8240 +SHAKE stats (type/ave/delta) on step 2105000 + 2 1.08986 3.10118e-07 + 4 0.944879 0 + 5 0.999873 4.46806e-06 + 6 109.47 0.000378889 +---------------- Step 2105000 ----- CPU = 6940.3651 (sec) ---------------- +TotEng = -3395.9837 KinEng = 645.8999 Temp = 298.1918 +PotEng = -4041.8837 E_bond = 1.0353 E_angle = 2.0640 +E_dihed = 0.8545 E_impro = 0.0000 E_vdwl = 727.3026 +E_coul = 14752.1231 E_long = -19525.2632 Press = -1110.1519 +Volume = 10948.2781 +SHAKE stats (type/ave/delta) on step 2110000 + 2 1.08997 7.28656e-07 + 4 0.94497 0 + 5 0.999969 3.70945e-06 + 6 109.47 0.00038149 +---------------- Step 2110000 ----- CPU = 6957.5872 (sec) ---------------- +TotEng = -3353.9419 KinEng = 640.0573 Temp = 295.4944 +PotEng = -3993.9992 E_bond = 0.4019 E_angle = 6.8726 +E_dihed = 0.3116 E_impro = 0.0000 E_vdwl = 776.0306 +E_coul = 14748.6092 E_long = -19526.2251 Press = 344.0700 +Volume = 10869.8014 +SHAKE stats (type/ave/delta) on step 2115000 + 2 1.09002 3.63994e-06 + 4 0.945019 0 + 5 1.00002 5.59969e-06 + 6 109.47 0.000540688 +---------------- Step 2115000 ----- CPU = 6974.8315 (sec) ---------------- +TotEng = -3320.7190 KinEng = 702.9861 Temp = 324.5467 +PotEng = -4023.7051 E_bond = 1.0531 E_angle = 3.8440 +E_dihed = 0.7679 E_impro = 0.0000 E_vdwl = 757.7845 +E_coul = 14736.4647 E_long = -19523.6194 Press = -413.7079 +Volume = 11151.8436 +SHAKE stats (type/ave/delta) on step 2120000 + 2 1.09003 6.01434e-08 + 4 0.945022 0 + 5 1.00002 4.21365e-06 + 6 109.47 0.000355023 +---------------- Step 2120000 ----- CPU = 6992.3420 (sec) ---------------- +TotEng = -3358.6939 KinEng = 628.1869 Temp = 290.0142 +PotEng = -3986.8808 E_bond = 0.0809 E_angle = 3.8909 +E_dihed = 0.4737 E_impro = 0.0000 E_vdwl = 756.3214 +E_coul = 14776.4791 E_long = -19524.1267 Press = -77.0750 +Volume = 10988.4758 +SHAKE stats (type/ave/delta) on step 2125000 + 2 1.09004 1.39688e-06 + 4 0.945033 0 + 5 1.00004 8.36892e-06 + 6 109.47 0.000637547 +---------------- Step 2125000 ----- CPU = 7009.1791 (sec) ---------------- +TotEng = -3357.8357 KinEng = 672.5182 Temp = 310.4806 +PotEng = -4030.3539 E_bond = 0.3069 E_angle = 4.3198 +E_dihed = 0.4194 E_impro = 0.0000 E_vdwl = 799.1236 +E_coul = 14685.4235 E_long = -19519.9470 Press = 474.1666 +Volume = 11098.2660 +SHAKE stats (type/ave/delta) on step 2130000 + 2 1.08989 7.50751e-07 + 4 0.944907 0 + 5 0.999902 4.48291e-06 + 6 109.47 0.00043819 +---------------- Step 2130000 ----- CPU = 7024.7512 (sec) ---------------- +TotEng = -3451.2447 KinEng = 621.3881 Temp = 286.8754 +PotEng = -4072.6328 E_bond = 0.3143 E_angle = 5.0840 +E_dihed = 0.1145 E_impro = 0.0000 E_vdwl = 752.6863 +E_coul = 14691.2643 E_long = -19522.0962 Press = -676.1134 +Volume = 10890.6550 +SHAKE stats (type/ave/delta) on step 2135000 + 2 1.09011 2.11322e-06 + 4 0.945094 0 + 5 1.0001 7.09857e-06 + 6 109.47 0.000725092 +---------------- Step 2135000 ----- CPU = 7040.3989 (sec) ---------------- +TotEng = -3348.0534 KinEng = 654.3065 Temp = 302.0728 +PotEng = -4002.3599 E_bond = 0.1847 E_angle = 3.1717 +E_dihed = 0.1816 E_impro = 0.0000 E_vdwl = 768.4698 +E_coul = 14749.8712 E_long = -19524.2390 Press = -2.7210 +Volume = 11152.4215 +SHAKE stats (type/ave/delta) on step 2140000 + 2 1.09005 9.04001e-07 + 4 0.945042 0 + 5 1.00005 1.01002e-05 + 6 109.47 0.000528545 +---------------- Step 2140000 ----- CPU = 7056.1468 (sec) ---------------- +TotEng = -3379.6237 KinEng = 615.0269 Temp = 283.9387 +PotEng = -3994.6507 E_bond = 0.1706 E_angle = 6.0624 +E_dihed = 1.6325 E_impro = 0.0000 E_vdwl = 790.8089 +E_coul = 14729.1613 E_long = -19522.4863 Press = 641.2852 +Volume = 10966.6597 +SHAKE stats (type/ave/delta) on step 2145000 + 2 1.09 2.7391e-06 + 4 0.945 0 + 5 1 2.09252e-05 + 6 109.47 0.00153386 +---------------- Step 2145000 ----- CPU = 7072.3393 (sec) ---------------- +TotEng = -3331.2090 KinEng = 676.4462 Temp = 312.2941 +PotEng = -4007.6553 E_bond = 0.2920 E_angle = 9.0816 +E_dihed = 0.9216 E_impro = 0.0000 E_vdwl = 694.6891 +E_coul = 14808.7487 E_long = -19521.3884 Press = -1302.1390 +Volume = 11054.6601 +SHAKE stats (type/ave/delta) on step 2150000 + 2 1.09005 4.022e-06 + 4 0.945046 0 + 5 1.00005 1.29247e-05 + 6 109.47 0.000716936 +---------------- Step 2150000 ----- CPU = 7088.1668 (sec) ---------------- +TotEng = -3340.9549 KinEng = 668.3069 Temp = 308.5364 +PotEng = -4009.2619 E_bond = 0.2767 E_angle = 4.4910 +E_dihed = 0.1107 E_impro = 0.0000 E_vdwl = 734.4168 +E_coul = 14775.9905 E_long = -19524.5475 Press = -971.9506 +Volume = 11335.0670 +SHAKE stats (type/ave/delta) on step 2155000 + 2 1.08996 1.0202e-06 + 4 0.944965 0 + 5 0.999963 5.72661e-06 + 6 109.47 0.000677354 +---------------- Step 2155000 ----- CPU = 7105.1827 (sec) ---------------- +TotEng = -3324.2290 KinEng = 666.6399 Temp = 307.7668 +PotEng = -3990.8689 E_bond = 0.1825 E_angle = 5.1502 +E_dihed = 1.8244 E_impro = 0.0000 E_vdwl = 766.3945 +E_coul = 14760.0167 E_long = -19524.4372 Press = 115.9336 +Volume = 11113.4450 +SHAKE stats (type/ave/delta) on step 2160000 + 2 1.09001 1.08481e-06 + 4 0.945007 0 + 5 1.00001 7.71542e-06 + 6 109.47 0.000775882 +---------------- Step 2160000 ----- CPU = 7122.2283 (sec) ---------------- +TotEng = -3332.6393 KinEng = 698.9042 Temp = 322.6622 +PotEng = -4031.5436 E_bond = 0.8156 E_angle = 3.9574 +E_dihed = 0.3880 E_impro = 0.0000 E_vdwl = 813.4880 +E_coul = 14675.6290 E_long = -19525.8216 Press = 1563.3165 +Volume = 10799.4450 +SHAKE stats (type/ave/delta) on step 2165000 + 2 1.08994 1.75257e-06 + 4 0.944945 0 + 5 0.999942 6.71263e-06 + 6 109.47 0.000806961 +---------------- Step 2165000 ----- CPU = 7139.3832 (sec) ---------------- +TotEng = -3367.0269 KinEng = 630.2441 Temp = 290.9640 +PotEng = -3997.2710 E_bond = 1.4872 E_angle = 3.3062 +E_dihed = 0.5196 E_impro = 0.0000 E_vdwl = 774.9145 +E_coul = 14745.3559 E_long = -19522.8545 Press = 751.6042 +Volume = 10730.7561 +SHAKE stats (type/ave/delta) on step 2170000 + 2 1.08993 1.38216e-06 + 4 0.944943 0 + 5 0.999941 6.91707e-06 + 6 109.47 0.00060104 +---------------- Step 2170000 ----- CPU = 7156.1793 (sec) ---------------- +TotEng = -3440.3684 KinEng = 629.5128 Temp = 290.6264 +PotEng = -4069.8811 E_bond = 0.3147 E_angle = 3.6641 +E_dihed = 0.5149 E_impro = 0.0000 E_vdwl = 746.8500 +E_coul = 14705.3203 E_long = -19526.5451 Press = -811.2938 +Volume = 10976.9491 +SHAKE stats (type/ave/delta) on step 2175000 + 2 1.09 6.67501e-07 + 4 0.945004 0 + 5 1 4.29501e-06 + 6 109.47 0.000409526 +---------------- Step 2175000 ----- CPU = 7172.6258 (sec) ---------------- +TotEng = -3469.8236 KinEng = 630.1748 Temp = 290.9320 +PotEng = -4099.9985 E_bond = 0.1305 E_angle = 6.4855 +E_dihed = 0.9457 E_impro = 0.0000 E_vdwl = 787.1722 +E_coul = 14630.7723 E_long = -19525.5046 Press = -188.9743 +Volume = 11061.0218 +SHAKE stats (type/ave/delta) on step 2180000 + 2 1.09005 8.62991e-07 + 4 0.945044 1.66533e-15 + 5 1.00005 9.05559e-06 + 6 109.47 0.000756522 +---------------- Step 2180000 ----- CPU = 7189.1257 (sec) ---------------- +TotEng = -3398.8676 KinEng = 634.3167 Temp = 292.8442 +PotEng = -4033.1843 E_bond = 1.2974 E_angle = 3.9600 +E_dihed = 1.1222 E_impro = 0.0000 E_vdwl = 765.7818 +E_coul = 14719.2805 E_long = -19524.6262 Press = 281.9714 +Volume = 10697.7050 +SHAKE stats (type/ave/delta) on step 2185000 + 2 1.08995 2.52484e-06 + 4 0.944958 0 + 5 0.999956 7.60722e-06 + 6 109.47 0.00100897 +---------------- Step 2185000 ----- CPU = 7205.9280 (sec) ---------------- +TotEng = -3399.5591 KinEng = 646.5028 Temp = 298.4701 +PotEng = -4046.0619 E_bond = 1.0313 E_angle = 2.9524 +E_dihed = 1.1550 E_impro = 0.0000 E_vdwl = 793.5096 +E_coul = 14680.4549 E_long = -19525.1651 Press = 465.2516 +Volume = 10894.3215 +SHAKE stats (type/ave/delta) on step 2190000 + 2 1.09004 2.50931e-06 + 4 0.945038 0 + 5 1.00004 1.17136e-05 + 6 109.47 0.00113562 +---------------- Step 2190000 ----- CPU = 7222.7827 (sec) ---------------- +TotEng = -3362.1308 KinEng = 654.0801 Temp = 301.9683 +PotEng = -4016.2109 E_bond = 0.0471 E_angle = 3.6751 +E_dihed = 0.2707 E_impro = 0.0000 E_vdwl = 738.6552 +E_coul = 14765.5484 E_long = -19524.4074 Press = -448.7547 +Volume = 11001.4083 +SHAKE stats (type/ave/delta) on step 2195000 + 2 1.08991 3.33523e-07 + 4 0.944923 0 + 5 0.99992 5.25494e-06 + 6 109.47 0.000356608 +---------------- Step 2195000 ----- CPU = 7239.6378 (sec) ---------------- +TotEng = -3365.7916 KinEng = 647.7705 Temp = 299.0554 +PotEng = -4013.5620 E_bond = 1.4676 E_angle = 4.8451 +E_dihed = 0.5588 E_impro = 0.0000 E_vdwl = 754.2631 +E_coul = 14750.8128 E_long = -19525.5095 Press = -271.6425 +Volume = 11009.0411 +SHAKE stats (type/ave/delta) on step 2200000 + 2 1.09008 1.63836e-07 + 4 0.945069 0 + 5 1.00007 4.47489e-06 + 6 109.47 0.000447775 +---------------- Step 2200000 ----- CPU = 7256.8395 (sec) ---------------- +TotEng = -3369.9160 KinEng = 640.1175 Temp = 295.5222 +PotEng = -4010.0335 E_bond = 0.0814 E_angle = 2.2880 +E_dihed = 0.4768 E_impro = 0.0000 E_vdwl = 701.5683 +E_coul = 14808.9002 E_long = -19523.3482 Press = -1385.0053 +Volume = 11071.9891 +SHAKE stats (type/ave/delta) on step 2205000 + 2 1.08986 1.40417e-06 + 4 0.944883 0 + 5 0.999876 6.48709e-06 + 6 109.47 0.000537868 +---------------- Step 2205000 ----- CPU = 7273.9617 (sec) ---------------- +TotEng = -3382.8664 KinEng = 634.0431 Temp = 292.7179 +PotEng = -4016.9095 E_bond = 1.3530 E_angle = 3.5088 +E_dihed = 0.3763 E_impro = 0.0000 E_vdwl = 774.2741 +E_coul = 14728.6022 E_long = -19525.0239 Press = 239.3187 +Volume = 10983.1890 +SHAKE stats (type/ave/delta) on step 2210000 + 2 1.09002 1.20484e-06 + 4 0.945018 0 + 5 1.00002 6.56433e-06 + 6 109.47 0.000534088 +---------------- Step 2210000 ----- CPU = 7291.0144 (sec) ---------------- +TotEng = -3456.9988 KinEng = 617.9761 Temp = 285.3002 +PotEng = -4074.9749 E_bond = 0.3347 E_angle = 2.2581 +E_dihed = 0.3391 E_impro = 0.0000 E_vdwl = 784.8147 +E_coul = 14661.4542 E_long = -19524.1757 Press = -118.3040 +Volume = 10952.6610 +SHAKE stats (type/ave/delta) on step 2215000 + 2 1.08998 5.29171e-06 + 4 0.944986 0 + 5 0.999985 1.7662e-05 + 6 109.47 0.00114476 +---------------- Step 2215000 ----- CPU = 7308.4239 (sec) ---------------- +TotEng = -3329.0436 KinEng = 667.7175 Temp = 308.2643 +PotEng = -3996.7611 E_bond = 0.8195 E_angle = 3.2551 +E_dihed = 0.1884 E_impro = 0.0000 E_vdwl = 744.5245 +E_coul = 14780.8211 E_long = -19526.3698 Press = -413.5902 +Volume = 11273.5372 +SHAKE stats (type/ave/delta) on step 2220000 + 2 1.09003 2.78121e-06 + 4 0.945026 0 + 5 1.00003 7.07922e-06 + 6 109.47 0.00058961 +---------------- Step 2220000 ----- CPU = 7325.2293 (sec) ---------------- +TotEng = -3417.5170 KinEng = 643.4033 Temp = 297.0392 +PotEng = -4060.9203 E_bond = 0.6463 E_angle = 3.0264 +E_dihed = 1.1957 E_impro = 0.0000 E_vdwl = 795.4078 +E_coul = 14664.3846 E_long = -19525.5811 Press = 351.0519 +Volume = 10964.0263 +SHAKE stats (type/ave/delta) on step 2225000 + 2 1.08991 6.8462e-07 + 4 0.944923 0 + 5 0.99992 4.46818e-06 + 6 109.47 0.000392355 +---------------- Step 2225000 ----- CPU = 7342.0503 (sec) ---------------- +TotEng = -3411.7842 KinEng = 649.5257 Temp = 299.8657 +PotEng = -4061.3100 E_bond = 1.1757 E_angle = 1.6490 +E_dihed = 0.4729 E_impro = 0.0000 E_vdwl = 750.7067 +E_coul = 14708.7218 E_long = -19524.0361 Press = -937.6702 +Volume = 11049.5744 +SHAKE stats (type/ave/delta) on step 2230000 + 2 1.09001 1.25565e-06 + 4 0.945012 1.66533e-15 + 5 1.00001 6.00831e-06 + 6 109.47 0.000613512 +---------------- Step 2230000 ----- CPU = 7358.6420 (sec) ---------------- +TotEng = -3342.8238 KinEng = 691.7660 Temp = 319.3667 +PotEng = -4034.5898 E_bond = 2.8983 E_angle = 4.2297 +E_dihed = 0.1657 E_impro = 0.0000 E_vdwl = 744.4355 +E_coul = 14737.0888 E_long = -19523.4077 Press = -918.0102 +Volume = 11175.0908 +SHAKE stats (type/ave/delta) on step 2235000 + 2 1.09005 2.09696e-07 + 4 0.945046 1.22125e-15 + 5 1.00005 4.89321e-06 + 6 109.47 0.000432911 +---------------- Step 2235000 ----- CPU = 7375.3460 (sec) ---------------- +TotEng = -3419.2777 KinEng = 635.6317 Temp = 293.4513 +PotEng = -4054.9094 E_bond = 1.5120 E_angle = 5.3933 +E_dihed = 0.4271 E_impro = 0.0000 E_vdwl = 761.9466 +E_coul = 14700.9921 E_long = -19525.1804 Press = -223.8503 +Volume = 10771.7565 +SHAKE stats (type/ave/delta) on step 2240000 + 2 1.08991 2.39835e-06 + 4 0.944922 0 + 5 0.999919 6.51317e-06 + 6 109.47 0.000553718 +---------------- Step 2240000 ----- CPU = 7392.0380 (sec) ---------------- +TotEng = -3316.8877 KinEng = 657.5131 Temp = 303.5532 +PotEng = -3974.4009 E_bond = 0.2509 E_angle = 5.7872 +E_dihed = 0.6543 E_impro = 0.0000 E_vdwl = 757.4825 +E_coul = 14785.3174 E_long = -19523.8931 Press = 213.4120 +Volume = 11010.6301 +SHAKE stats (type/ave/delta) on step 2245000 + 2 1.0899 7.95115e-07 + 4 0.944909 0 + 5 0.999904 4.85049e-06 + 6 109.47 0.000477436 +---------------- Step 2245000 ----- CPU = 7408.7462 (sec) ---------------- +TotEng = -3377.0762 KinEng = 671.6469 Temp = 310.0784 +PotEng = -4048.7231 E_bond = 0.4786 E_angle = 5.2104 +E_dihed = 1.2317 E_impro = 0.0000 E_vdwl = 811.0081 +E_coul = 14660.2509 E_long = -19526.9028 Press = 634.6452 +Volume = 11058.1359 +SHAKE stats (type/ave/delta) on step 2250000 + 2 1.09008 2.37584e-06 + 4 0.945067 0 + 5 1.00007 1.24831e-05 + 6 109.47 0.000688337 +---------------- Step 2250000 ----- CPU = 7425.6178 (sec) ---------------- +TotEng = -3415.6311 KinEng = 620.1605 Temp = 286.3087 +PotEng = -4035.7916 E_bond = 0.0073 E_angle = 3.4544 +E_dihed = 2.0128 E_impro = 0.0000 E_vdwl = 765.8996 +E_coul = 14717.8608 E_long = -19525.0264 Press = -196.7652 +Volume = 10962.1762 +SHAKE stats (type/ave/delta) on step 2255000 + 2 1.08996 5.43887e-07 + 4 0.944967 0 + 5 0.999966 4.99675e-06 + 6 109.47 0.000483831 +---------------- Step 2255000 ----- CPU = 7441.5412 (sec) ---------------- +TotEng = -3372.1546 KinEng = 661.6780 Temp = 305.4760 +PotEng = -4033.8326 E_bond = 0.4658 E_angle = 3.6639 +E_dihed = 0.0728 E_impro = 0.0000 E_vdwl = 773.0667 +E_coul = 14712.1688 E_long = -19523.2705 Press = 108.5527 +Volume = 10940.8818 +SHAKE stats (type/ave/delta) on step 2260000 + 2 1.08998 2.05938e-06 + 4 0.944985 0 + 5 0.999985 5.92273e-06 + 6 109.47 0.000753611 +---------------- Step 2260000 ----- CPU = 7457.2541 (sec) ---------------- +TotEng = -3342.3663 KinEng = 653.0789 Temp = 301.5061 +PotEng = -3995.4453 E_bond = 0.0171 E_angle = 4.0003 +E_dihed = 0.5917 E_impro = 0.0000 E_vdwl = 776.4476 +E_coul = 14746.7028 E_long = -19523.2048 Press = 231.7422 +Volume = 11079.2112 +SHAKE stats (type/ave/delta) on step 2265000 + 2 1.08998 1.50027e-06 + 4 0.944987 0 + 5 0.999987 4.31318e-06 + 6 109.47 0.00036787 +---------------- Step 2265000 ----- CPU = 7472.9572 (sec) ---------------- +TotEng = -3327.4005 KinEng = 681.4681 Temp = 314.6125 +PotEng = -4008.8686 E_bond = 0.3567 E_angle = 4.9960 +E_dihed = 2.3923 E_impro = 0.0000 E_vdwl = 746.4300 +E_coul = 14758.8299 E_long = -19521.8735 Press = 54.7403 +Volume = 10808.9322 +SHAKE stats (type/ave/delta) on step 2270000 + 2 1.08996 5.89205e-07 + 4 0.944962 0 + 5 0.999961 5.9866e-06 + 6 109.47 0.000459733 +---------------- Step 2270000 ----- CPU = 7488.3026 (sec) ---------------- +TotEng = -3399.7965 KinEng = 600.7652 Temp = 277.3545 +PotEng = -4000.5616 E_bond = 0.4610 E_angle = 2.8930 +E_dihed = 1.1930 E_impro = 0.0000 E_vdwl = 763.1450 +E_coul = 14754.6997 E_long = -19522.9534 Press = 260.8079 +Volume = 10855.2044 +SHAKE stats (type/ave/delta) on step 2275000 + 2 1.08996 1.80698e-06 + 4 0.944967 0 + 5 0.999966 1.60425e-05 + 6 109.47 0.00121607 +---------------- Step 2275000 ----- CPU = 7503.8613 (sec) ---------------- +TotEng = -3351.3263 KinEng = 650.2607 Temp = 300.2050 +PotEng = -4001.5870 E_bond = 0.0779 E_angle = 1.2239 +E_dihed = 0.0827 E_impro = 0.0000 E_vdwl = 741.8126 +E_coul = 14780.5831 E_long = -19525.3672 Press = -617.6337 +Volume = 11216.5405 +SHAKE stats (type/ave/delta) on step 2280000 + 2 1.09 4.3796e-07 + 4 0.945 0 + 5 1 6.7495e-06 + 6 109.47 0.000606573 +---------------- Step 2280000 ----- CPU = 7520.8686 (sec) ---------------- +TotEng = -3416.4506 KinEng = 625.9926 Temp = 289.0012 +PotEng = -4042.4431 E_bond = 0.0299 E_angle = 3.1447 +E_dihed = 0.4727 E_impro = 0.0000 E_vdwl = 781.6755 +E_coul = 14695.7909 E_long = -19523.5569 Press = 199.5977 +Volume = 10965.2360 +SHAKE stats (type/ave/delta) on step 2285000 + 2 1.09011 1.29915e-06 + 4 0.945091 0 + 5 1.0001 8.79736e-06 + 6 109.47 0.000725353 +---------------- Step 2285000 ----- CPU = 7537.4992 (sec) ---------------- +TotEng = -3400.6935 KinEng = 636.0727 Temp = 293.6549 +PotEng = -4036.7662 E_bond = 0.8570 E_angle = 2.1738 +E_dihed = 1.0121 E_impro = 0.0000 E_vdwl = 742.4221 +E_coul = 14740.8050 E_long = -19524.0363 Press = -821.9771 +Volume = 11041.7466 +SHAKE stats (type/ave/delta) on step 2290000 + 2 1.08983 4.48892e-07 + 4 0.944855 0 + 5 0.999847 3.8455e-06 + 6 109.47 0.000361219 +---------------- Step 2290000 ----- CPU = 7554.4801 (sec) ---------------- +TotEng = -3373.7777 KinEng = 671.2037 Temp = 309.8738 +PotEng = -4044.9814 E_bond = 0.0778 E_angle = 2.4518 +E_dihed = 0.2016 E_impro = 0.0000 E_vdwl = 773.2252 +E_coul = 14702.5294 E_long = -19523.4672 Press = 351.5607 +Volume = 10767.6354 +SHAKE stats (type/ave/delta) on step 2295000 + 2 1.09001 9.32835e-08 + 4 0.945006 0 + 5 1.00001 4.04803e-06 + 6 109.47 0.00036962 +---------------- Step 2295000 ----- CPU = 7571.7256 (sec) ---------------- +TotEng = -3341.0923 KinEng = 660.3695 Temp = 304.8720 +PotEng = -4001.4619 E_bond = 0.4047 E_angle = 3.0693 +E_dihed = 1.3052 E_impro = 0.0000 E_vdwl = 769.0327 +E_coul = 14746.0427 E_long = -19521.3165 Press = 267.3597 +Volume = 10854.3910 +SHAKE stats (type/ave/delta) on step 2300000 + 2 1.08999 9.64321e-07 + 4 0.944995 0 + 5 0.999995 7.41289e-06 + 6 109.47 0.000568952 +---------------- Step 2300000 ----- CPU = 7588.2639 (sec) ---------------- +TotEng = -3399.9520 KinEng = 621.2770 Temp = 286.8241 +PotEng = -4021.2290 E_bond = 0.2563 E_angle = 2.6865 +E_dihed = 0.6389 E_impro = 0.0000 E_vdwl = 727.4045 +E_coul = 14774.0689 E_long = -19526.2841 Press = -1132.4637 +Volume = 11256.1706 +SHAKE stats (type/ave/delta) on step 2305000 + 2 1.08998 2.13698e-06 + 4 0.944985 0 + 5 0.999985 5.21219e-06 + 6 109.47 0.000537912 +---------------- Step 2305000 ----- CPU = 7604.3712 (sec) ---------------- +TotEng = -3358.8128 KinEng = 682.4018 Temp = 315.0436 +PotEng = -4041.2146 E_bond = 0.1290 E_angle = 4.0630 +E_dihed = 1.2727 E_impro = 0.0000 E_vdwl = 775.6084 +E_coul = 14702.6465 E_long = -19524.9343 Press = 37.4256 +Volume = 11049.8833 +SHAKE stats (type/ave/delta) on step 2310000 + 2 1.08996 1.23584e-06 + 4 0.944963 0 + 5 0.999962 4.09401e-06 + 6 109.47 0.00049623 +---------------- Step 2310000 ----- CPU = 7620.5731 (sec) ---------------- +TotEng = -3360.9080 KinEng = 617.9330 Temp = 285.2803 +PotEng = -3978.8410 E_bond = 1.4262 E_angle = 3.6983 +E_dihed = 0.0867 E_impro = 0.0000 E_vdwl = 754.2350 +E_coul = 14787.9117 E_long = -19526.1990 Press = -83.8341 +Volume = 11154.6890 +SHAKE stats (type/ave/delta) on step 2315000 + 2 1.08991 2.68502e-07 + 4 0.944924 0 + 5 0.99992 4.92924e-06 + 6 109.47 0.000364364 +---------------- Step 2315000 ----- CPU = 7636.8741 (sec) ---------------- +TotEng = -3380.7274 KinEng = 667.6914 Temp = 308.2522 +PotEng = -4048.4187 E_bond = 1.0426 E_angle = 5.3748 +E_dihed = 0.3250 E_impro = 0.0000 E_vdwl = 797.6668 +E_coul = 14672.5530 E_long = -19525.3809 Press = 453.3364 +Volume = 10954.8819 +SHAKE stats (type/ave/delta) on step 2320000 + 2 1.08997 3.1966e-06 4 0.944974 0 - 5 0.999973 5.93195e-06 - 6 109.47 0.000586154 ----------------- Step 2495000 ----- CPU = 7001.5789 (sec) ---------------- -TotEng = -3368.7690 KinEng = 626.7835 Temp = 289.3664 -PotEng = -3995.5525 E_bond = 0.1688 E_angle = 3.4765 -E_dihed = 0.8597 E_impro = 0.0000 E_vdwl = 746.0156 -E_coul = 14737.3045 E_long = -19483.3776 Press = -543.9777 -Volume = 11275.2934 + 5 0.999974 6.81053e-06 + 6 109.47 0.000768356 +---------------- Step 2320000 ----- CPU = 7653.2585 (sec) ---------------- +TotEng = -3368.8714 KinEng = 674.6270 Temp = 311.4542 +PotEng = -4043.4984 E_bond = 1.1388 E_angle = 5.2463 +E_dihed = 1.6567 E_impro = 0.0000 E_vdwl = 752.4293 +E_coul = 14721.7746 E_long = -19525.7443 Press = -427.4773 +Volume = 10993.5787 +SHAKE stats (type/ave/delta) on step 2325000 + 2 1.09009 2.07192e-06 + 4 0.945074 0 + 5 1.00008 6.17944e-06 + 6 109.47 0.00049149 +---------------- Step 2325000 ----- CPU = 7669.6143 (sec) ---------------- +TotEng = -3414.6586 KinEng = 634.7394 Temp = 293.0393 +PotEng = -4049.3980 E_bond = 0.2845 E_angle = 3.7730 +E_dihed = 0.0399 E_impro = 0.0000 E_vdwl = 754.4113 +E_coul = 14716.7735 E_long = -19524.6802 Press = -98.3885 +Volume = 10555.3246 +SHAKE stats (type/ave/delta) on step 2330000 + 2 1.08996 9.07514e-07 + 4 0.94497 0 + 5 0.999968 3.63818e-06 + 6 109.47 0.000354044 +---------------- Step 2330000 ----- CPU = 7686.0737 (sec) ---------------- +TotEng = -3368.9121 KinEng = 660.0258 Temp = 304.7133 +PotEng = -4028.9379 E_bond = 0.4773 E_angle = 4.1917 +E_dihed = 0.6033 E_impro = 0.0000 E_vdwl = 752.7427 +E_coul = 14738.5713 E_long = -19525.5241 Press = -25.7537 +Volume = 10733.8236 +SHAKE stats (type/ave/delta) on step 2335000 + 2 1.09003 1.64657e-06 + 4 0.945023 0 + 5 1.00002 8.99136e-06 + 6 109.47 0.00073786 +---------------- Step 2335000 ----- CPU = 7702.4580 (sec) ---------------- +TotEng = -3344.9516 KinEng = 646.3029 Temp = 298.3778 +PotEng = -3991.2545 E_bond = 0.0519 E_angle = 2.3062 +E_dihed = 0.1041 E_impro = 0.0000 E_vdwl = 717.8616 +E_coul = 14813.2607 E_long = -19524.8390 Press = -525.4858 +Volume = 10946.2165 +SHAKE stats (type/ave/delta) on step 2340000 + 2 1.09008 2.85029e-07 + 4 0.945069 0 + 5 1.00007 4.68959e-06 + 6 109.47 0.000406733 +---------------- Step 2340000 ----- CPU = 7719.4792 (sec) ---------------- +TotEng = -3419.1697 KinEng = 652.1707 Temp = 301.0868 +PotEng = -4071.3404 E_bond = 0.1184 E_angle = 3.7498 +E_dihed = 0.3422 E_impro = 0.0000 E_vdwl = 786.5298 +E_coul = 14662.9515 E_long = -19525.0321 Press = -361.6710 +Volume = 11008.9967 +SHAKE stats (type/ave/delta) on step 2345000 + 2 1.09003 1.83286e-06 + 4 0.945029 0 + 5 1.00003 1.09152e-05 + 6 109.47 0.00110948 +---------------- Step 2345000 ----- CPU = 7736.1460 (sec) ---------------- +TotEng = -3385.9796 KinEng = 652.5993 Temp = 301.2847 +PotEng = -4038.5789 E_bond = 0.3419 E_angle = 3.3658 +E_dihed = 1.0882 E_impro = 0.0000 E_vdwl = 750.7891 +E_coul = 14730.9367 E_long = -19525.1007 Press = -593.3557 +Volume = 11073.2603 +SHAKE stats (type/ave/delta) on step 2350000 + 2 1.09 3.27511e-06 + 4 0.945004 0 + 5 1 7.16436e-06 + 6 109.47 0.000848847 +---------------- Step 2350000 ----- CPU = 7752.9427 (sec) ---------------- +TotEng = -3322.7004 KinEng = 672.5974 Temp = 310.5172 +PotEng = -3995.2978 E_bond = 0.1017 E_angle = 2.1572 +E_dihed = 0.4190 E_impro = 0.0000 E_vdwl = 691.0776 +E_coul = 14834.8544 E_long = -19523.9078 Press = -1024.0783 +Volume = 10880.0503 +SHAKE stats (type/ave/delta) on step 2355000 + 2 1.0901 8.42599e-08 + 4 0.945083 0 + 5 1.00009 3.81834e-06 + 6 109.47 0.000354101 +---------------- Step 2355000 ----- CPU = 7769.6878 (sec) ---------------- +TotEng = -3383.0976 KinEng = 659.5790 Temp = 304.5070 +PotEng = -4042.6766 E_bond = 0.1701 E_angle = 3.7119 +E_dihed = 1.4067 E_impro = 0.0000 E_vdwl = 761.3503 +E_coul = 14712.6489 E_long = -19521.9646 Press = -40.9587 +Volume = 10753.0607 +SHAKE stats (type/ave/delta) on step 2360000 + 2 1.09011 4.02983e-06 + 4 0.945095 0 + 5 1.0001 1.39973e-05 + 6 109.47 0.000911942 +---------------- Step 2360000 ----- CPU = 7786.5968 (sec) ---------------- +TotEng = -3320.2992 KinEng = 696.4966 Temp = 321.5507 +PotEng = -4016.7958 E_bond = 0.0997 E_angle = 3.2410 +E_dihed = 0.1185 E_impro = 0.0000 E_vdwl = 771.3212 +E_coul = 14731.9029 E_long = -19523.4791 Press = 80.3958 +Volume = 10960.7997 +SHAKE stats (type/ave/delta) on step 2365000 + 2 1.09 8.15296e-07 + 4 0.945003 0 + 5 1 9.56751e-06 + 6 109.47 0.000728504 +---------------- Step 2365000 ----- CPU = 7803.6889 (sec) ---------------- +TotEng = -3311.5648 KinEng = 668.5212 Temp = 308.6353 +PotEng = -3980.0860 E_bond = 0.0370 E_angle = 2.5501 +E_dihed = 0.4897 E_impro = 0.0000 E_vdwl = 762.8404 +E_coul = 14778.4424 E_long = -19524.4456 Press = 284.5654 +Volume = 10963.4946 +SHAKE stats (type/ave/delta) on step 2370000 + 2 1.09001 5.79344e-07 + 4 0.945007 0 + 5 1.00001 3.73951e-06 + 6 109.47 0.000353594 +---------------- Step 2370000 ----- CPU = 7820.7459 (sec) ---------------- +TotEng = -3409.4724 KinEng = 663.7273 Temp = 306.4221 +PotEng = -4073.1997 E_bond = 0.1621 E_angle = 2.1055 +E_dihed = 0.6402 E_impro = 0.0000 E_vdwl = 758.5768 +E_coul = 14688.9133 E_long = -19523.5976 Press = -656.6770 +Volume = 10942.5463 +SHAKE stats (type/ave/delta) on step 2375000 + 2 1.08996 1.10262e-06 + 4 0.944962 0 + 5 0.99996 7.19664e-06 + 6 109.47 0.000404937 +---------------- Step 2375000 ----- CPU = 7837.7517 (sec) ---------------- +TotEng = -3376.5190 KinEng = 647.8837 Temp = 299.1077 +PotEng = -4024.4028 E_bond = 0.2539 E_angle = 3.3075 +E_dihed = 0.1879 E_impro = 0.0000 E_vdwl = 757.9585 +E_coul = 14738.0432 E_long = -19524.1539 Press = -67.0943 +Volume = 10897.4252 +SHAKE stats (type/ave/delta) on step 2380000 + 2 1.08995 9.30097e-07 + 4 0.94496 0 + 5 0.999958 7.76967e-06 + 6 109.47 0.000546457 +---------------- Step 2380000 ----- CPU = 7853.0477 (sec) ---------------- +TotEng = -3368.0751 KinEng = 653.8628 Temp = 301.8680 +PotEng = -4021.9379 E_bond = 1.0994 E_angle = 5.3212 +E_dihed = 0.3266 E_impro = 0.0000 E_vdwl = 763.9498 +E_coul = 14732.5068 E_long = -19525.1418 Press = -109.4376 +Volume = 10944.9510 +SHAKE stats (type/ave/delta) on step 2385000 + 2 1.08987 9.29752e-07 + 4 0.944887 0 + 5 0.999882 5.81673e-06 + 6 109.47 0.000465298 +---------------- Step 2385000 ----- CPU = 7868.3983 (sec) ---------------- +TotEng = -3382.5930 KinEng = 658.3421 Temp = 303.9359 +PotEng = -4040.9350 E_bond = 1.6524 E_angle = 3.4424 +E_dihed = 0.3587 E_impro = 0.0000 E_vdwl = 851.8333 +E_coul = 14627.4539 E_long = -19525.6758 Press = 1670.5634 +Volume = 10955.2415 +SHAKE stats (type/ave/delta) on step 2390000 + 2 1.08993 8.6805e-07 + 4 0.944938 0 + 5 0.999936 5.2948e-06 + 6 109.47 0.000548264 +---------------- Step 2390000 ----- CPU = 7883.6579 (sec) ---------------- +TotEng = -3326.0123 KinEng = 635.7513 Temp = 293.5065 +PotEng = -3961.7637 E_bond = 2.6008 E_angle = 6.0141 +E_dihed = 0.2345 E_impro = 0.0000 E_vdwl = 708.0928 +E_coul = 14846.8489 E_long = -19525.5548 Press = -918.9403 +Volume = 11076.0018 +SHAKE stats (type/ave/delta) on step 2395000 + 2 1.09006 1.32073e-06 + 4 0.945053 0 + 5 1.00006 7.23604e-06 + 6 109.47 0.000699858 +---------------- Step 2395000 ----- CPU = 7899.1235 (sec) ---------------- +TotEng = -3368.2674 KinEng = 660.4014 Temp = 304.8867 +PotEng = -4028.6688 E_bond = 1.2481 E_angle = 1.3343 +E_dihed = 0.4636 E_impro = 0.0000 E_vdwl = 731.9947 +E_coul = 14762.0441 E_long = -19525.7536 Press = -767.8702 +Volume = 11092.4508 +SHAKE stats (type/ave/delta) on step 2400000 + 2 1.09009 3.76484e-07 + 4 0.945075 0 + 5 1.00008 4.71543e-06 + 6 109.47 0.000380906 +---------------- Step 2400000 ----- CPU = 7914.4704 (sec) ---------------- +TotEng = -3309.2793 KinEng = 651.1281 Temp = 300.6055 +PotEng = -3960.4074 E_bond = 0.3629 E_angle = 3.5558 +E_dihed = 0.3627 E_impro = 0.0000 E_vdwl = 762.7789 +E_coul = 14795.1805 E_long = -19522.6481 Press = 399.3323 +Volume = 11034.7281 +SHAKE stats (type/ave/delta) on step 2405000 + 2 1.08997 3.76451e-07 + 4 0.944971 0 + 5 0.99997 7.48701e-06 + 6 109.47 0.000490968 +---------------- Step 2405000 ----- CPU = 7930.7518 (sec) ---------------- +TotEng = -3372.1319 KinEng = 642.2733 Temp = 296.5175 +PotEng = -4014.4053 E_bond = 0.6181 E_angle = 3.0160 +E_dihed = 0.6225 E_impro = 0.0000 E_vdwl = 799.4718 +E_coul = 14706.8003 E_long = -19524.9340 Press = 1320.4242 +Volume = 10597.2101 +SHAKE stats (type/ave/delta) on step 2410000 + 2 1.08994 9.46476e-07 + 4 0.944949 0 + 5 0.999946 5.46698e-06 + 6 109.47 0.000520235 +---------------- Step 2410000 ----- CPU = 7946.7142 (sec) ---------------- +TotEng = -3365.0954 KinEng = 624.2371 Temp = 288.1908 +PotEng = -3989.3325 E_bond = 0.0454 E_angle = 2.2937 +E_dihed = 0.2333 E_impro = 0.0000 E_vdwl = 716.8241 +E_coul = 14814.4698 E_long = -19523.1988 Press = -606.2366 +Volume = 10848.1948 +SHAKE stats (type/ave/delta) on step 2415000 + 2 1.08995 1.13831e-06 + 4 0.94496 0 + 5 0.999959 9.44972e-06 + 6 109.47 0.00104595 +---------------- Step 2415000 ----- CPU = 7962.7547 (sec) ---------------- +TotEng = -3386.0122 KinEng = 623.8781 Temp = 288.0250 +PotEng = -4009.8902 E_bond = 0.4936 E_angle = 3.4138 +E_dihed = 0.7328 E_impro = 0.0000 E_vdwl = 815.3798 +E_coul = 14695.0279 E_long = -19524.9382 Press = 891.1489 +Volume = 11175.5228 +SHAKE stats (type/ave/delta) on step 2420000 + 2 1.09006 3.34295e-07 + 4 0.945056 0 + 5 1.00006 5.35324e-06 + 6 109.47 0.000455373 +---------------- Step 2420000 ----- CPU = 7979.3106 (sec) ---------------- +TotEng = -3428.6159 KinEng = 618.9951 Temp = 285.7707 +PotEng = -4047.6110 E_bond = 0.7419 E_angle = 2.1983 +E_dihed = 1.0029 E_impro = 0.0000 E_vdwl = 821.2706 +E_coul = 14651.0115 E_long = -19523.8362 Press = 939.3754 +Volume = 10923.1823 +SHAKE stats (type/ave/delta) on step 2425000 + 2 1.09016 8.13321e-08 + 4 0.945137 0 + 5 1.00015 3.27208e-06 + 6 109.47 0.000328122 +---------------- Step 2425000 ----- CPU = 7996.1964 (sec) ---------------- +TotEng = -3328.6320 KinEng = 674.6537 Temp = 311.4665 +PotEng = -4003.2857 E_bond = 0.2144 E_angle = 4.3394 +E_dihed = 0.1263 E_impro = 0.0000 E_vdwl = 733.5522 +E_coul = 14783.2063 E_long = -19524.7244 Press = -580.4101 +Volume = 11043.4383 +SHAKE stats (type/ave/delta) on step 2430000 + 2 1.09001 7.08232e-07 + 4 0.945006 0 + 5 1.00001 5.68864e-06 + 6 109.47 0.000449183 +---------------- Step 2430000 ----- CPU = 8013.2339 (sec) ---------------- +TotEng = -3357.4644 KinEng = 650.5124 Temp = 300.3212 +PotEng = -4007.9768 E_bond = 0.5316 E_angle = 3.3694 +E_dihed = 1.5374 E_impro = 0.0000 E_vdwl = 779.4817 +E_coul = 14731.7672 E_long = -19524.6641 Press = 393.2365 +Volume = 10802.2411 +SHAKE stats (type/ave/delta) on step 2435000 + 2 1.08995 2.21424e-06 + 4 0.944958 0 + 5 0.999956 7.35947e-06 + 6 109.47 0.000791174 +---------------- Step 2435000 ----- CPU = 8030.5108 (sec) ---------------- +TotEng = -3403.2345 KinEng = 659.3468 Temp = 304.3998 +PotEng = -4062.5813 E_bond = 0.4899 E_angle = 4.7088 +E_dihed = 0.9247 E_impro = 0.0000 E_vdwl = 809.2569 +E_coul = 14645.0046 E_long = -19522.9663 Press = 666.4326 +Volume = 10960.1427 +SHAKE stats (type/ave/delta) on step 2440000 + 2 1.09002 1.96614e-06 + 4 0.945019 0 + 5 1.00002 7.93351e-06 + 6 109.47 0.000769918 +---------------- Step 2440000 ----- CPU = 8046.6812 (sec) ---------------- +TotEng = -3360.3660 KinEng = 659.6174 Temp = 304.5247 +PotEng = -4019.9834 E_bond = 0.1551 E_angle = 8.6354 +E_dihed = 0.9820 E_impro = 0.0000 E_vdwl = 776.7823 +E_coul = 14716.2670 E_long = -19522.8052 Press = 271.0160 +Volume = 10896.8951 +SHAKE stats (type/ave/delta) on step 2445000 + 2 1.08997 1.95275e-06 + 4 0.944975 0 + 5 0.999975 6.40918e-06 + 6 109.47 0.000567257 +---------------- Step 2445000 ----- CPU = 8063.3675 (sec) ---------------- +TotEng = -3409.5667 KinEng = 623.7699 Temp = 287.9750 +PotEng = -4033.3366 E_bond = 0.3090 E_angle = 4.9227 +E_dihed = 0.7364 E_impro = 0.0000 E_vdwl = 788.8962 +E_coul = 14697.4253 E_long = -19525.6262 Press = 684.1398 +Volume = 10735.0062 +SHAKE stats (type/ave/delta) on step 2450000 + 2 1.09002 4.12206e-06 + 4 0.945019 0 + 5 1.00002 9.45919e-06 + 6 109.47 0.000862958 +---------------- Step 2450000 ----- CPU = 8080.2585 (sec) ---------------- +TotEng = -3353.9753 KinEng = 661.3793 Temp = 305.3382 +PotEng = -4015.3546 E_bond = 0.4021 E_angle = 7.0058 +E_dihed = 0.4128 E_impro = 0.0000 E_vdwl = 701.2734 +E_coul = 14799.0106 E_long = -19523.4594 Press = -1176.6152 +Volume = 11055.0223 +SHAKE stats (type/ave/delta) on step 2455000 + 2 1.08994 1.14116e-06 + 4 0.944944 0 + 5 0.999942 5.28283e-06 + 6 109.47 0.000453238 +---------------- Step 2455000 ----- CPU = 8096.9692 (sec) ---------------- +TotEng = -3332.7907 KinEng = 685.6286 Temp = 316.5333 +PotEng = -4018.4193 E_bond = 0.2638 E_angle = 5.4801 +E_dihed = 0.3360 E_impro = 0.0000 E_vdwl = 760.1796 +E_coul = 14739.3877 E_long = -19524.0665 Press = 56.1842 +Volume = 10913.5152 +SHAKE stats (type/ave/delta) on step 2460000 + 2 1.08999 1.36825e-06 + 4 0.944992 0 + 5 0.999992 5.0658e-06 + 6 109.47 0.000464407 +---------------- Step 2460000 ----- CPU = 8113.5982 (sec) ---------------- +TotEng = -3367.1322 KinEng = 616.9089 Temp = 284.8076 +PotEng = -3984.0412 E_bond = 0.0589 E_angle = 3.0877 +E_dihed = 0.1654 E_impro = 0.0000 E_vdwl = 743.5311 +E_coul = 14794.2782 E_long = -19525.1624 Press = -6.1637 +Volume = 10951.9328 +SHAKE stats (type/ave/delta) on step 2465000 + 2 1.09006 1.67767e-06 + 4 0.94505 0 + 5 1.00005 5.57303e-06 + 6 109.47 0.000462166 +---------------- Step 2465000 ----- CPU = 8130.4449 (sec) ---------------- +TotEng = -3440.7430 KinEng = 617.1934 Temp = 284.9389 +PotEng = -4057.9364 E_bond = 1.2502 E_angle = 2.8815 +E_dihed = 1.0712 E_impro = 0.0000 E_vdwl = 833.7511 +E_coul = 14627.0402 E_long = -19523.9306 Press = 1593.2942 +Volume = 10713.3461 +SHAKE stats (type/ave/delta) on step 2470000 + 2 1.0899 5.35326e-07 + 4 0.944911 0 + 5 0.999906 4.45796e-06 + 6 109.47 0.000374872 +---------------- Step 2470000 ----- CPU = 8147.2834 (sec) ---------------- +TotEng = -3358.4435 KinEng = 646.9547 Temp = 298.6788 +PotEng = -4005.3982 E_bond = 0.4686 E_angle = 2.8292 +E_dihed = 0.3587 E_impro = 0.0000 E_vdwl = 764.9961 +E_coul = 14752.2650 E_long = -19526.3158 Press = 191.0275 +Volume = 10985.2779 +SHAKE stats (type/ave/delta) on step 2475000 + 2 1.08995 2.07454e-06 + 4 0.944956 0 + 5 0.999953 6.28707e-06 + 6 109.47 0.00074402 +---------------- Step 2475000 ----- CPU = 8164.0542 (sec) ---------------- +TotEng = -3349.6428 KinEng = 665.2020 Temp = 307.1030 +PotEng = -4014.8448 E_bond = 0.6141 E_angle = 4.5777 +E_dihed = 0.3922 E_impro = 0.0000 E_vdwl = 813.7039 +E_coul = 14689.8375 E_long = -19523.9702 Press = 972.0023 +Volume = 11089.8628 +SHAKE stats (type/ave/delta) on step 2480000 + 2 1.09013 2.10709e-06 + 4 0.945111 0 + 5 1.00012 5.28726e-06 + 6 109.47 0.000549985 +---------------- Step 2480000 ----- CPU = 8180.5396 (sec) ---------------- +TotEng = -3396.6120 KinEng = 612.9993 Temp = 283.0026 +PotEng = -4009.6113 E_bond = 0.0495 E_angle = 5.0486 +E_dihed = 0.7271 E_impro = 0.0000 E_vdwl = 800.5533 +E_coul = 14710.6880 E_long = -19526.6777 Press = 764.2428 +Volume = 10931.2764 +SHAKE stats (type/ave/delta) on step 2485000 + 2 1.08997 2.40774e-06 + 4 0.944976 0 + 5 0.999976 6.63149e-06 + 6 109.47 0.000853951 +---------------- Step 2485000 ----- CPU = 8196.9148 (sec) ---------------- +TotEng = -3335.2532 KinEng = 663.5231 Temp = 306.3279 +PotEng = -3998.7763 E_bond = 0.0407 E_angle = 5.7371 +E_dihed = 0.9477 E_impro = 0.0000 E_vdwl = 767.9866 +E_coul = 14750.4102 E_long = -19523.8986 Press = 283.9377 +Volume = 11045.6976 +SHAKE stats (type/ave/delta) on step 2490000 + 2 1.08992 2.11742e-06 + 4 0.94493 0 + 5 0.999926 8.55577e-06 + 6 109.47 0.000759038 +---------------- Step 2490000 ----- CPU = 8213.2809 (sec) ---------------- +TotEng = -3328.3075 KinEng = 654.1394 Temp = 301.9957 +PotEng = -3982.4469 E_bond = 0.0283 E_angle = 4.4490 +E_dihed = 0.7149 E_impro = 0.0000 E_vdwl = 769.0748 +E_coul = 14768.6967 E_long = -19525.4106 Press = 57.9365 +Volume = 11118.3115 +SHAKE stats (type/ave/delta) on step 2495000 + 2 1.09004 1.24516e-07 + 4 0.945031 0 + 5 1.00003 3.68079e-06 + 6 109.47 0.000353323 +---------------- Step 2495000 ----- CPU = 8230.1357 (sec) ---------------- +TotEng = -3431.7969 KinEng = 637.8903 Temp = 294.4940 +PotEng = -4069.6872 E_bond = 0.3042 E_angle = 2.4290 +E_dihed = 2.1077 E_impro = 0.0000 E_vdwl = 793.1041 +E_coul = 14657.7688 E_long = -19525.4010 Press = 206.8309 +Volume = 10811.2197 SHAKE stats (type/ave/delta) on step 2500000 - 2 1.0901 1.65544e-06 - 4 0.945087 1.33227e-15 - 5 1.00009 4.70168e-06 - 6 109.47 0.000419489 ----------------- Step 2500000 ----- CPU = 7015.7027 (sec) ---------------- -TotEng = -3418.1649 KinEng = 625.2149 Temp = 288.6422 -PotEng = -4043.3798 E_bond = 0.8096 E_angle = 3.0500 -E_dihed = 1.2222 E_impro = 0.0000 E_vdwl = 771.7240 -E_coul = 14663.4159 E_long = -19483.6015 Press = -89.4154 -Volume = 10872.6230 -Loop time of 7015.7 on 8 procs for 2500000 steps with 1090 atoms + 2 1.09009 2.16912e-06 + 4 0.945081 0 + 5 1.00009 8.43249e-06 + 6 109.47 0.000802281 +---------------- Step 2500000 ----- CPU = 8246.7399 (sec) ---------------- +TotEng = -3407.5670 KinEng = 614.0678 Temp = 283.4959 +PotEng = -4021.6348 E_bond = 0.1065 E_angle = 2.2100 +E_dihed = 1.0090 E_impro = 0.0000 E_vdwl = 694.6476 +E_coul = 14802.9104 E_long = -19522.5184 Press = -1612.9027 +Volume = 11069.8617 +Loop time of 8246.74 on 6 procs for 2500000 steps with 1090 atoms -Pair time (%) = 3627.17 (51.7007) -Bond time (%) = 9.32884 (0.132971) -Kspce time (%) = 1291.61 (18.4103) -Neigh time (%) = 487.964 (6.95531) -Comm time (%) = 702.472 (10.0129) -Outpt time (%) = 0.228483 (0.00325674) -Other time (%) = 896.929 (12.7846) +Pair time (%) = 4668.81 (56.614) +Bond time (%) = 13.635 (0.165338) +Kspce time (%) = 1262.9 (15.314) +Neigh time (%) = 688.164 (8.34468) +Comm time (%) = 583.322 (7.07337) +Outpt time (%) = 0.0949645 (0.00115154) +Other time (%) = 1029.81 (12.4875) -FFT time (% of Kspce) = 155.742 (12.058) -FFT Gflps 3d (1d only) = 4.1356 52.6917 +Nlocal: 181.667 ave 193 max 170 min +Histogram: 1 0 1 0 0 2 1 0 0 1 +Nghost: 4813.33 ave 4893 max 4736 min +Histogram: 1 1 0 0 0 1 2 0 0 1 +Neighs: 64773.3 ave 68618 max 59375 min +Histogram: 1 0 0 1 1 0 0 1 0 2 -Nlocal: 136.25 ave 149 max 128 min -Histogram: 2 1 1 1 0 1 0 0 1 1 -Nghost: 4227 ave 4304 max 4165 min -Histogram: 2 0 2 0 1 0 0 1 1 1 -Neighs: 49472.5 ave 57843 max 44341 min -Histogram: 1 2 1 1 0 2 0 0 0 1 - -Total # of neighbors = 395780 -Ave neighs/atom = 363.101 +Total # of neighbors = 388640 +Ave neighs/atom = 356.55 Ave special neighs/atom = 2.05872 -Neighbor list builds = 206182 -Dangerous builds = 32942 +Neighbor list builds = 206212 +Dangerous builds = 33124 write_restart restart.*.lmp PPPM initialization ... - G vector (1/distance) = 0.267748 + G vector (1/distance) = 0.267244 grid = 12 12 12 stencil order = 5 - estimated absolute RMS force accuracy = 0.025808 - estimated relative force accuracy = 7.772e-05 + estimated absolute RMS force accuracy = 0.026276 + estimated relative force accuracy = 7.91294e-05 using double precision FFTs - 3d grid and FFT values/proc = 2197 288 + 3d grid and FFT values/proc = 2717 288 write_data data.*.lmp PPPM initialization ... - G vector (1/distance) = 0.267748 + G vector (1/distance) = 0.267244 grid = 12 12 12 stencil order = 5 - estimated absolute RMS force accuracy = 0.025808 - estimated relative force accuracy = 7.772e-05 + estimated absolute RMS force accuracy = 0.026276 + estimated relative force accuracy = 7.91294e-05 using double precision FFTs - 3d grid and FFT values/proc = 2197 288 + 3d grid and FFT values/proc = 2717 288 diff --git a/examples/USER/fep/CC-CO/fep01/data.0.lmp b/examples/USER/fep/CC-CO/fep01/data.0.lmp new file mode 100644 index 0000000000..f951862a7b --- /dev/null +++ b/examples/USER/fep/CC-CO/fep01/data.0.lmp @@ -0,0 +1,2275 @@ +created by fftool + +1090 atoms +729 bonds +377 angles +16 dihedrals + +8 atom types +5 bond types +6 angle types +4 dihedral types + +-13.443762 13.443762 xlo xhi +-13.443762 13.443762 ylo yhi +-13.443762 13.443762 zlo zhi + +Masses + + 1 12.011 # C-CO + 2 12.011 # C-D + 3 1.008 # H-D + 4 1.008 # H-H1 + 5 15.999 # OHD- + 6 1.008 # HOD- + 7 1.008 # Hw + 8 15.999 # Ow + +Bond Coeffs + + 1 268.0 1.529 # CT-CT + 2 340.0 1.090 # HC-CT + 3 320.0 1.410 # CT-OH + 4 553.0 0.945 # HO-OH + 5 517.6 1.000 # Ow-Hw + +Angle Coeffs + + 1 37.50 110.70 # HC-CT-CT + 2 50.00 0.00 # CT-CT-OH + 3 33.00 107.80 # HC-CT-HC + 4 35.00 109.50 # HC-CT-OH + 5 55.00 108.50 # CT-OH-HO + 6 37.95 109.47 # Hw-Ow-Hw + +Dihedral Coeffs + + 1 0.0000 0.0000 0.3180 0.0000 # HC-CT-CT-HC + 2 0.0000 0.0000 0.0000 0.0000 # HC-CT-CT-OH + 3 0.0000 0.0000 0.0000 0.0000 # CT-CT-OH-HO + 4 0.0000 0.0000 0.4500 0.0000 # HC-CT-OH-HO + +Atoms + + 1 1 1 -0.180 8.159277e+00 -8.121609e+00 -1.075121e+01 # C-CO CC->CO + 2 1 2 -0.180 8.201609e+00 -9.516874e+00 -1.012729e+01 # C-D CC->CO + 3 1 3 0.060 7.269180e+00 -9.706048e+00 -9.595411e+00 # H-D CC->CO + 4 1 3 0.060 8.329458e+00 -1.026259e+01 -1.091193e+01 # H-D CC->CO + 5 1 3 0.060 9.036410e+00 -9.578061e+00 -9.429099e+00 # H-D CC->CO + 6 1 4 0.060 9.091706e+00 -7.932435e+00 -1.128308e+01 # H-H1 CC->CO + 7 1 4 0.060 8.031428e+00 -7.375893e+00 -9.966567e+00 # H-H1 CC->CO + 8 1 4 0.060 7.324476e+00 -8.060422e+00 -1.144940e+01 # H-H1 CC->CO + 9 1 5 0.000 8.175736e+00 -9.404665e+00 -1.016675e+01 # OHD- CC->CO + 10 1 6 0.000 7.361988e+00 -9.553697e+00 -9.709989e+00 # HOD- CC->CO + 11 2 7 0.424 -4.872986e+00 9.157593e+00 1.141906e+01 # Hw SPCE + 12 2 8 -0.848 -5.720765e+00 9.687926e+00 1.141462e+01 # Ow SPCE + 13 2 7 0.424 -6.503120e+00 9.065564e+00 1.139041e+01 # Hw SPCE + 14 3 7 0.424 9.673693e+00 7.487003e+00 8.594682e+00 # Hw SPCE + 15 3 8 -0.848 1.015518e+01 8.361404e+00 8.654610e+00 # Ow SPCE + 16 3 7 0.424 9.601899e+00 9.076537e+00 8.227458e+00 # Hw SPCE + 17 4 7 0.424 -1.520270e+00 1.884702e+00 2.641621e+00 # Hw SPCE + 18 4 8 -0.848 -1.987250e+00 2.092154e+00 1.782033e+00 # Ow SPCE + 19 4 7 0.424 -2.975897e+00 2.095794e+00 1.932245e+00 # Hw SPCE + 20 5 7 0.424 1.125252e+01 7.285555e+00 1.139511e+01 # Hw SPCE + 21 5 8 -0.848 1.106015e+01 6.304232e+00 1.139452e+01 # Ow SPCE + 22 5 7 0.424 1.007084e+01 6.158501e+00 1.140000e+01 # Hw SPCE + 23 6 7 0.424 7.247656e+00 -4.900914e+00 8.495419e+00 # Hw SPCE + 24 6 8 -0.848 7.532208e+00 -5.859035e+00 8.527602e+00 # Ow SPCE + 25 6 7 0.424 6.723284e+00 -6.446894e+00 8.535490e+00 # Hw SPCE + 26 7 7 0.424 1.136260e+01 1.889066e+00 1.139662e+01 # Hw SPCE + 27 7 8 -0.848 1.139079e+01 2.887233e+00 1.134306e+01 # Ow SPCE + 28 7 7 0.424 1.110409e+01 3.180307e+00 1.043096e+01 # Hw SPCE + 29 8 7 0.424 -1.015598e+01 -1.139692e+01 1.112429e+01 # Hw SPCE + 30 8 8 -0.848 -9.179512e+00 -1.141638e+01 1.133908e+01 # Ow SPCE + 31 8 7 0.424 -8.841779e+00 -1.048060e+01 1.144030e+01 # Hw SPCE + 32 9 7 0.424 6.077890e+00 1.039195e+01 -4.561198e+00 # Hw SPCE + 33 9 8 -0.848 5.813886e+00 1.128495e+01 -4.925685e+00 # Ow SPCE + 34 9 7 0.424 4.824419e+00 1.140100e+01 -4.839158e+00 # Hw SPCE + 35 10 7 0.424 -9.295744e+00 6.199774e+00 1.042502e+01 # Hw SPCE + 36 10 8 -0.848 -9.521061e+00 6.606010e+00 1.131058e+01 # Ow SPCE + 37 10 7 0.424 -9.051689e+00 7.484098e+00 1.140358e+01 # Hw SPCE + 38 11 7 0.424 -1.140469e+01 -6.557267e+00 3.001760e+00 # Hw SPCE + 39 11 8 -0.848 -1.104366e+01 -7.040092e+00 2.203924e+00 # Ow SPCE + 40 11 7 0.424 -1.140276e+01 -7.973260e+00 2.188381e+00 # Hw SPCE + 41 12 7 0.424 -8.171279e+00 9.630388e+00 6.130270e-01 # Hw SPCE + 42 12 8 -0.848 -7.467745e+00 9.909738e+00 -4.042800e-02 # Ow SPCE + 43 12 7 0.424 -7.634997e+00 9.465392e+00 -9.205320e-01 # Hw SPCE + 44 13 7 0.424 -7.753893e+00 -4.536483e+00 1.135585e+01 # Hw SPCE + 45 13 8 -0.848 -7.322808e+00 -3.650743e+00 1.118371e+01 # Ow SPCE + 46 13 7 0.424 -7.968757e+00 -2.918268e+00 1.139872e+01 # Hw SPCE + 47 14 7 0.424 -1.139340e+01 2.901519e+00 3.944157e+00 # Hw SPCE + 48 14 8 -0.848 -1.140883e+01 3.580952e+00 4.677732e+00 # Ow SPCE + 49 14 7 0.424 -1.095432e+01 4.416149e+00 4.368101e+00 # Hw SPCE + 50 15 7 0.424 -1.060172e+00 -8.663487e+00 1.140143e+01 # Hw SPCE + 51 15 8 -0.848 -1.277170e-01 -8.302859e+00 1.137963e+01 # Ow SPCE + 52 15 7 0.424 1.292730e-01 -8.100196e+00 1.043471e+01 # Hw SPCE + 53 16 7 0.424 -1.039741e+01 -9.514386e+00 8.140909e+00 # Hw SPCE + 54 16 8 -0.848 -9.559531e+00 -9.536869e+00 8.686301e+00 # Ow SPCE + 55 16 7 0.424 -8.881333e+00 -1.011429e+01 8.231735e+00 # Hw SPCE + 56 17 7 0.424 -1.082045e+01 5.194641e+00 -3.280468e+00 # Hw SPCE + 57 17 8 -0.848 -1.140033e+01 5.493481e+00 -4.038380e+00 # Ow SPCE + 58 17 7 0.424 -1.140042e+01 4.794630e+00 -4.753647e+00 # Hw SPCE + 59 18 7 0.424 -2.464201e+00 -8.615110e+00 -8.501261e+00 # Hw SPCE + 60 18 8 -0.848 -2.314540e+00 -7.641744e+00 -8.674932e+00 # Ow SPCE + 61 18 7 0.424 -1.336026e+00 -7.470162e+00 -8.789255e+00 # Hw SPCE + 62 19 7 0.424 -7.285092e+00 8.231895e+00 3.382335e+00 # Hw SPCE + 63 19 8 -0.848 -6.719114e+00 8.591390e+00 4.124246e+00 # Ow SPCE + 64 19 7 0.424 -7.251933e+00 8.611495e+00 4.970236e+00 # Hw SPCE + 65 20 7 0.424 -2.314652e+00 8.682530e-01 8.807110e+00 # Hw SPCE + 66 20 8 -0.848 -1.678283e+00 1.638618e+00 8.767445e+00 # Ow SPCE + 67 20 7 0.424 -8.159090e-01 1.381364e+00 9.203485e+00 # Hw SPCE + 68 21 7 0.424 8.780793e+00 -7.190200e-02 -8.139448e+00 # Hw SPCE + 69 21 8 -0.848 8.926126e+00 -6.487440e-01 -8.943271e+00 # Ow SPCE + 70 21 7 0.424 8.050211e+00 -1.023041e+00 -9.247695e+00 # Hw SPCE + 71 22 7 0.424 -6.329076e+00 -1.130284e+01 1.002305e+01 # Hw SPCE + 72 22 8 -0.848 -5.782074e+00 -1.046909e+01 9.947868e+00 # Ow SPCE + 73 22 7 0.424 -6.388401e+00 -9.674621e+00 9.913471e+00 # Hw SPCE + 74 23 7 0.424 6.674662e+00 7.369265e+00 -7.360173e+00 # Hw SPCE + 75 23 8 -0.848 6.960104e+00 6.850787e+00 -6.554132e+00 # Ow SPCE + 76 23 7 0.424 7.306048e+00 5.956600e+00 -6.838299e+00 # Hw SPCE + 77 24 7 0.424 1.092709e+01 -4.811875e+00 1.140017e+01 # Hw SPCE + 78 24 8 -0.848 9.992008e+00 -4.726897e+00 1.105609e+01 # Ow SPCE + 79 24 7 0.424 9.440930e+00 -5.488583e+00 1.139689e+01 # Hw SPCE + 80 25 7 0.424 1.051569e+01 -1.146856e+01 -3.224726e+00 # Hw SPCE + 81 25 8 -0.848 1.142616e+01 -1.128896e+01 -2.852194e+00 # Ow SPCE + 82 25 7 0.424 1.140881e+01 -1.140503e+01 -1.859105e+00 # Hw SPCE + 83 26 7 0.424 5.013307e+00 1.370324e+00 9.728877e+00 # Hw SPCE + 84 26 8 -0.848 5.290696e+00 4.095700e-01 9.726119e+00 # Ow SPCE + 85 26 7 0.424 6.288671e+00 3.508470e-01 9.701674e+00 # Hw SPCE + 86 27 7 0.424 -1.405146e+00 -9.760930e-01 6.362424e+00 # Hw SPCE + 87 27 8 -0.848 -1.159065e+00 -1.711439e+00 6.993859e+00 # Ow SPCE + 88 27 7 0.424 -1.965653e+00 -1.984414e+00 7.518169e+00 # Hw SPCE + 89 28 7 0.424 -1.795257e+00 8.732087e+00 6.384418e+00 # Hw SPCE + 90 28 8 -0.848 -1.552382e+00 8.418233e+00 5.466536e+00 # Ow SPCE + 91 28 7 0.424 -2.271621e+00 8.680814e+00 4.823305e+00 # Hw SPCE + 92 29 7 0.424 -4.486562e+00 8.872671e+00 -4.119516e+00 # Hw SPCE + 93 29 8 -0.848 -5.482064e+00 8.818732e+00 -4.197400e+00 # Ow SPCE + 94 29 7 0.424 -5.853896e+00 8.347230e+00 -3.397758e+00 # Hw SPCE + 95 30 7 0.424 8.438139e+00 -7.475445e+00 3.182280e+00 # Hw SPCE + 96 30 8 -0.848 8.011997e+00 -8.155102e+00 2.585230e+00 # Ow SPCE + 97 30 7 0.424 8.576514e+00 -8.980233e+00 2.563336e+00 # Hw SPCE + 98 31 7 0.424 1.740308e+00 -1.077866e+01 -1.140295e+01 # Hw SPCE + 99 31 8 -0.848 1.305169e+00 -9.878395e+00 -1.141643e+01 # Ow SPCE + 100 31 7 0.424 2.007449e+00 -9.168013e+00 -1.136994e+01 # Hw SPCE + 101 32 7 0.424 -5.331565e+00 6.966858e+00 1.490354e+00 # Hw SPCE + 102 32 8 -0.848 -5.759340e+00 7.456487e+00 7.305690e-01 # Ow SPCE + 103 32 7 0.424 -5.817183e+00 6.852829e+00 -6.457300e-02 # Hw SPCE + 104 33 7 0.424 -1.139751e+01 -1.876761e+00 -2.426850e-01 # Hw SPCE + 105 33 8 -0.848 -1.082253e+01 -1.370631e+00 4.001490e-01 # Ow SPCE + 106 33 7 0.424 -1.140074e+01 -9.138340e-01 1.076173e+00 # Hw SPCE + 107 34 7 0.424 -4.475513e+00 5.456767e+00 1.138509e+01 # Hw SPCE + 108 34 8 -0.848 -5.172396e+00 6.173782e+00 1.140072e+01 # Ow SPCE + 109 34 7 0.424 -5.596201e+00 6.246421e+00 1.049789e+01 # Hw SPCE + 110 35 7 0.424 4.880282e+00 -5.157470e-01 -3.577670e-01 # Hw SPCE + 111 35 8 -0.848 5.323972e+00 -1.630660e-01 -1.181633e+00 # Ow SPCE + 112 35 7 0.424 5.966166e+00 -8.447610e-01 -1.532174e+00 # Hw SPCE + 113 36 7 0.424 1.822236e+00 -5.522966e+00 -5.230312e+00 # Hw SPCE + 114 36 8 -0.848 1.335604e+00 -6.395615e+00 -5.271195e+00 # Ow SPCE + 115 36 7 0.424 1.969849e+00 -7.140892e+00 -5.065536e+00 # Hw SPCE + 116 37 7 0.424 5.918430e+00 -1.333435e+00 7.247587e+00 # Hw SPCE + 117 37 8 -0.848 6.392487e+00 -1.358371e+00 6.367445e+00 # Ow SPCE + 118 37 7 0.424 6.513981e+00 -4.257130e-01 6.027757e+00 # Hw SPCE + 119 38 7 0.424 2.622830e-01 2.966051e+00 5.043658e+00 # Hw SPCE + 120 38 8 -0.848 4.483850e-01 2.172986e+00 5.623670e+00 # Ow SPCE + 121 38 7 0.424 1.410884e+00 2.176946e+00 5.894926e+00 # Hw SPCE + 122 39 7 0.424 -2.061820e-01 1.134935e+01 8.296572e+00 # Hw SPCE + 123 39 8 -0.848 -3.037270e-01 1.036110e+01 8.414233e+00 # Ow SPCE + 124 39 7 0.424 6.015880e-01 9.944037e+00 8.494625e+00 # Hw SPCE + 125 40 7 0.424 6.605634e+00 3.283242e+00 1.140311e+01 # Hw SPCE + 126 40 8 -0.848 7.327993e+00 2.591724e+00 1.140333e+01 # Ow SPCE + 127 40 7 0.424 8.220739e+00 3.042284e+00 1.140376e+01 # Hw SPCE + 128 41 7 0.424 -1.130930e+01 8.870904e+00 9.997015e+00 # Hw SPCE + 129 41 8 -0.848 -1.140688e+01 9.755098e+00 1.045383e+01 # Ow SPCE + 130 41 7 0.424 -1.109940e+01 9.676084e+00 1.140210e+01 # Hw SPCE + 131 42 7 0.424 -1.115272e+01 1.100712e+01 -4.864632e+00 # Hw SPCE + 132 42 8 -0.848 -1.141559e+01 1.134117e+01 -5.769786e+00 # Ow SPCE + 133 42 7 0.424 -1.060104e+01 1.142436e+01 -6.343887e+00 # Hw SPCE + 134 43 7 0.424 -2.932548e+00 8.308430e+00 2.003450e-01 # Hw SPCE + 135 43 8 -0.848 -3.248567e+00 8.656108e+00 -6.824080e-01 # Ow SPCE + 136 43 7 0.424 -3.310091e+00 7.901165e+00 -1.335306e+00 # Hw SPCE + 137 44 7 0.424 1.681016e+00 -5.562530e-01 -1.084690e-01 # Hw SPCE + 138 44 8 -0.848 1.088702e+00 2.410750e-01 7.433000e-03 # Ow SPCE + 139 44 7 0.424 5.643790e-01 1.465910e-01 8.536940e-01 # Hw SPCE + 140 45 7 0.424 9.329970e-01 -1.451344e+00 -3.324401e+00 # Hw SPCE + 141 45 8 -0.848 6.172180e-01 -2.398890e+00 -3.275000e+00 # Ow SPCE + 142 45 7 0.424 8.237760e-01 -2.864361e+00 -4.135622e+00 # Hw SPCE + 143 46 7 0.424 9.203513e+00 -7.976756e+00 7.198379e+00 # Hw SPCE + 144 46 8 -0.848 9.373471e+00 -8.787157e+00 6.637697e+00 # Ow SPCE + 145 46 7 0.424 1.003975e+01 -8.566009e+00 5.925544e+00 # Hw SPCE + 146 47 7 0.424 1.140101e+01 -8.508140e-01 2.059205e+00 # Hw SPCE + 147 47 8 -0.848 1.084309e+01 -4.282700e-02 1.869781e+00 # Ow SPCE + 148 47 7 0.424 1.140125e+01 6.470310e-01 1.408754e+00 # Hw SPCE + 149 48 7 0.424 -1.522496e+00 3.411953e+00 -1.050807e+01 # Hw SPCE + 150 48 8 -0.848 -2.110269e+00 3.657653e+00 -9.737260e+00 # Ow SPCE + 151 48 7 0.424 -2.445209e+00 2.825635e+00 -9.295038e+00 # Hw SPCE + 152 49 7 0.424 1.123609e+01 9.913666e+00 -1.119003e+01 # Hw SPCE + 153 49 8 -0.848 1.140162e+01 8.946238e+00 -1.138157e+01 # Ow SPCE + 154 49 7 0.424 1.052985e+01 8.456790e+00 -1.140301e+01 # Hw SPCE + 155 50 7 0.424 8.253592e+00 -4.211863e+00 -3.738542e+00 # Hw SPCE + 156 50 8 -0.848 8.344063e+00 -3.904052e+00 -4.685678e+00 # Ow SPCE + 157 50 7 0.424 8.498441e+00 -2.916172e+00 -4.701796e+00 # Hw SPCE + 158 51 7 0.424 -1.687400e+00 1.140322e+01 3.709497e+00 # Hw SPCE + 159 51 8 -0.848 -8.525190e-01 1.131492e+01 4.252799e+00 # Ow SPCE + 160 51 7 0.424 -1.075753e+00 1.140272e+01 5.223602e+00 # Hw SPCE + 161 52 7 0.424 -2.522647e+00 -1.055825e+01 3.686360e+00 # Hw SPCE + 162 52 8 -0.848 -2.841774e+00 -9.630947e+00 3.490760e+00 # Ow SPCE + 163 52 7 0.424 -2.871980e+00 -9.490650e+00 2.501112e+00 # Hw SPCE + 164 53 7 0.424 8.628265e+00 -3.491343e+00 -7.643446e+00 # Hw SPCE + 165 53 8 -0.848 9.272438e+00 -4.067126e+00 -8.146948e+00 # Ow SPCE + 166 53 7 0.424 8.781191e+00 -4.833290e+00 -8.561278e+00 # Hw SPCE + 167 54 7 0.424 5.885819e+00 -6.066228e+00 2.247745e+00 # Hw SPCE + 168 54 8 -0.848 5.111465e+00 -5.567125e+00 2.636683e+00 # Ow SPCE + 169 54 7 0.424 4.332811e+00 -6.186341e+00 2.738015e+00 # Hw SPCE + 170 55 7 0.424 1.011345e+01 8.909319e+00 -8.844580e-01 # Hw SPCE + 171 55 8 -0.848 9.365055e+00 8.929655e+00 -2.215100e-01 # Ow SPCE + 172 55 7 0.424 9.044076e+00 7.997771e+00 -5.249800e-02 # Hw SPCE + 173 56 7 0.424 -5.480493e+00 9.095182e+00 8.482681e+00 # Hw SPCE + 174 56 8 -0.848 -4.841425e+00 8.326103e+00 8.472243e+00 # Ow SPCE + 175 56 7 0.424 -3.903889e+00 8.671156e+00 8.516575e+00 # Hw SPCE + 176 57 7 0.424 -1.128323e+01 -6.560067e+00 -1.165832e+00 # Hw SPCE + 177 57 8 -0.848 -1.142291e+01 -5.819706e+00 -5.082950e-01 # Ow SPCE + 178 57 7 0.424 -1.073411e+01 -5.109660e+00 -6.545480e-01 # Hw SPCE + 179 58 7 0.424 -5.626520e+00 -1.062609e+01 3.994191e+00 # Hw SPCE + 180 58 8 -0.848 -6.136604e+00 -1.140745e+01 4.353758e+00 # Ow SPCE + 181 58 7 0.424 -6.966622e+00 -1.108332e+01 4.807637e+00 # Hw SPCE + 182 59 7 0.424 9.268992e+00 4.327242e+00 -8.603075e+00 # Hw SPCE + 183 59 8 -0.848 9.101045e+00 3.701130e+00 -9.364507e+00 # Ow SPCE + 184 59 7 0.424 8.859947e+00 2.798827e+00 -9.007126e+00 # Hw SPCE + 185 60 7 0.424 2.127626e+00 5.194270e-01 -1.140003e+01 # Hw SPCE + 186 60 8 -0.848 1.407401e+00 1.211074e+00 -1.134617e+01 # Ow SPCE + 187 60 7 0.424 5.584640e-01 7.846580e-01 -1.103396e+01 # Hw SPCE + 188 61 7 0.424 -4.029687e+00 1.143868e+01 9.664183e+00 # Hw SPCE + 189 61 8 -0.848 -3.042501e+00 1.136324e+01 9.523566e+00 # Ow SPCE + 190 61 7 0.424 -2.647565e+00 1.078392e+01 1.023660e+01 # Hw SPCE + 191 62 7 0.424 4.304507e+00 8.034891e+00 8.643466e+00 # Hw SPCE + 192 62 8 -0.848 3.972813e+00 8.975847e+00 8.575783e+00 # Ow SPCE + 193 62 7 0.424 4.751680e+00 9.601802e+00 8.536455e+00 # Hw SPCE + 194 63 7 0.424 6.885458e+00 -3.917752e+00 1.139871e+01 # Hw SPCE + 195 63 8 -0.848 6.414800e+00 -3.035533e+00 1.138563e+01 # Ow SPCE + 196 63 7 0.424 6.362237e+00 -2.699703e+00 1.044518e+01 # Hw SPCE + 197 64 7 0.424 8.867224e+00 1.625983e+00 1.367050e-01 # Hw SPCE + 198 64 8 -0.848 7.952155e+00 1.226596e+00 1.927230e-01 # Ow SPCE + 199 64 7 0.424 7.982003e+00 4.031120e-01 7.592760e-01 # Hw SPCE + 200 65 7 0.424 2.324743e+00 4.021936e+00 -3.029916e+00 # Hw SPCE + 201 65 8 -0.848 1.656121e+00 4.764557e+00 -3.068098e+00 # Ow SPCE + 202 65 7 0.424 2.075386e+00 5.569268e+00 -3.488402e+00 # Hw SPCE + 203 66 7 0.424 -1.402256e+00 5.640411e+00 8.590696e+00 # Hw SPCE + 204 66 8 -0.848 -7.926830e-01 4.946308e+00 8.207758e+00 # Ow SPCE + 205 66 7 0.424 -9.475130e-01 4.873703e+00 7.222488e+00 # Hw SPCE + 206 67 7 0.424 -8.597534e+00 -7.929908e+00 -5.625810e-01 # Hw SPCE + 207 67 8 -0.848 -8.372057e+00 -6.955660e+00 -5.625730e-01 # Ow SPCE + 208 67 7 0.424 -7.454531e+00 -6.825890e+00 -1.866650e-01 # Hw SPCE + 209 68 7 0.424 4.567280e+00 6.844150e+00 -1.139738e+01 # Hw SPCE + 210 68 8 -0.848 5.256024e+00 7.569011e+00 -1.141175e+01 # Ow SPCE + 211 68 7 0.424 4.836267e+00 8.433183e+00 -1.113424e+01 # Hw SPCE + 212 69 7 0.424 -8.667572e+00 -6.681391e+00 8.899998e+00 # Hw SPCE + 213 69 8 -0.848 -8.530187e+00 -6.506196e+00 7.925097e+00 # Ow SPCE + 214 69 7 0.424 -7.999981e+00 -7.253035e+00 7.523708e+00 # Hw SPCE + 215 70 7 0.424 7.712053e+00 1.048791e+00 -3.069743e+00 # Hw SPCE + 216 70 8 -0.848 7.563298e+00 2.037511e+00 -3.052328e+00 # Ow SPCE + 217 70 7 0.424 8.445827e+00 2.506902e+00 -3.023749e+00 # Hw SPCE + 218 71 7 0.424 4.614923e+00 4.784169e+00 4.245230e+00 # Hw SPCE + 219 71 8 -0.848 3.857855e+00 4.234323e+00 4.598101e+00 # Ow SPCE + 220 71 7 0.424 3.038032e+00 4.802515e+00 4.669145e+00 # Hw SPCE + 221 72 7 0.424 2.759807e+00 3.839930e+00 1.140708e+01 # Hw SPCE + 222 72 8 -0.848 2.282866e+00 4.717707e+00 1.136198e+01 # Ow SPCE + 223 72 7 0.424 1.295319e+00 4.560515e+00 1.135554e+01 # Hw SPCE + 224 73 7 0.424 8.833846e+00 -1.672900e+00 -1.231694e+00 # Hw SPCE + 225 73 8 -0.848 9.396582e+00 -9.057420e-01 -1.539582e+00 # Ow SPCE + 226 73 7 0.424 1.020332e+01 -8.279420e-01 -9.538140e-01 # Hw SPCE + 227 74 7 0.424 -8.809018e+00 6.782993e+00 -2.694100e-01 # Hw SPCE + 228 74 8 -0.848 -8.673015e+00 5.964389e+00 2.886140e-01 # Ow SPCE + 229 74 7 0.424 -8.453168e+00 6.233030e+00 1.226430e+00 # Hw SPCE + 230 75 7 0.424 6.665777e+00 -1.140461e+01 -1.564886e+00 # Hw SPCE + 231 75 8 -0.848 6.705476e+00 -1.126958e+01 -2.554933e+00 # Ow SPCE + 232 75 7 0.424 5.791796e+00 -1.138652e+01 -2.944181e+00 # Hw SPCE + 233 76 7 0.424 3.582879e+00 -4.117618e+00 6.727900e-02 # Hw SPCE + 234 76 8 -0.848 3.393551e+00 -3.484526e+00 -6.832870e-01 # Ow SPCE + 235 76 7 0.424 2.433213e+00 -3.562594e+00 -9.509750e-01 # Hw SPCE + 236 77 7 0.424 -4.729555e+00 1.048442e+01 5.514249e+00 # Hw SPCE + 237 77 8 -0.848 -4.260954e+00 1.134497e+01 5.713904e+00 # Ow SPCE + 238 77 7 0.424 -3.959848e+00 1.134709e+01 6.667492e+00 # Hw SPCE + 239 78 7 0.424 2.521543e+00 -2.393932e+00 2.528460e+00 # Hw SPCE + 240 78 8 -0.848 1.526142e+00 -2.484391e+00 2.559965e+00 # Ow SPCE + 241 78 7 0.424 1.237752e+00 -3.212317e+00 1.937909e+00 # Hw SPCE + 242 79 7 0.424 1.140097e+01 1.860399e+00 -7.243372e+00 # Hw SPCE + 243 79 8 -0.848 1.084741e+01 2.548720e+00 -6.774552e+00 # Ow SPCE + 244 79 7 0.424 1.140019e+01 3.000624e+00 -6.074393e+00 # Hw SPCE + 245 80 7 0.424 -1.139928e+01 5.142933e+00 1.309217e+00 # Hw SPCE + 246 80 8 -0.848 -1.138251e+01 5.984825e+00 1.848603e+00 # Ow SPCE + 247 80 7 0.424 -1.140353e+01 6.774225e+00 1.235083e+00 # Hw SPCE + 248 81 7 0.424 2.205056e+00 1.140821e+01 5.162945e+00 # Hw SPCE + 249 81 8 -0.848 1.857558e+00 1.120005e+01 6.077228e+00 # Ow SPCE + 250 81 7 0.424 2.563632e+00 1.140167e+01 6.756057e+00 # Hw SPCE + 251 82 7 0.424 -1.007522e+01 7.389570e-01 1.140391e+01 # Hw SPCE + 252 82 8 -0.848 -9.347609e+00 5.309000e-02 1.139111e+01 # Ow SPCE + 253 82 7 0.424 -8.458402e+00 5.105570e-01 1.138520e+01 # Hw SPCE + 254 83 7 0.424 -4.811108e+00 1.137182e+01 -7.142792e+00 # Hw SPCE + 255 83 8 -0.848 -4.635756e+00 1.055720e+01 -7.695654e+00 # Ow SPCE + 256 83 7 0.424 -4.418556e+00 9.787429e+00 -7.095429e+00 # Hw SPCE + 257 84 7 0.424 5.821749e+00 -8.213888e+00 -3.627594e+00 # Hw SPCE + 258 84 8 -0.848 6.219210e+00 -7.370034e+00 -3.267129e+00 # Ow SPCE + 259 84 7 0.424 6.486292e+00 -6.776530e+00 -4.026352e+00 # Hw SPCE + 260 85 7 0.424 5.845073e+00 -1.330315e+00 3.059232e+00 # Hw SPCE + 261 85 8 -0.848 6.241015e+00 -1.811623e+00 2.277201e+00 # Ow SPCE + 262 85 7 0.424 5.721905e+00 -2.648427e+00 2.103180e+00 # Hw SPCE + 263 86 7 0.424 -1.140428e+01 1.072535e+01 6.264295e+00 # Hw SPCE + 264 86 8 -0.848 -1.134871e+01 1.027187e+01 7.153832e+00 # Ow SPCE + 265 86 7 0.424 -1.140064e+01 9.281335e+00 7.026820e+00 # Hw SPCE + 266 87 7 0.424 -8.963015e+00 1.140073e+01 -9.124340e+00 # Hw SPCE + 267 87 8 -0.848 -8.355510e+00 1.135698e+01 -8.331230e+00 # Ow SPCE + 268 87 7 0.424 -7.407534e+00 1.128411e+01 -8.641118e+00 # Hw SPCE + 269 88 7 0.424 8.656283e+00 1.140107e+01 -3.406851e+00 # Hw SPCE + 270 88 8 -0.848 8.556863e+00 1.084631e+01 -2.580803e+00 # Ow SPCE + 271 88 7 0.424 8.724941e+00 1.141467e+01 -1.775371e+00 # Hw SPCE + 272 89 7 0.424 -3.040238e+00 -8.700325e+00 8.907008e+00 # Hw SPCE + 273 89 8 -0.848 -2.482889e+00 -7.870406e+00 8.882605e+00 # Ow SPCE + 274 89 7 0.424 -3.079790e+00 -7.068118e+00 8.876030e+00 # Hw SPCE + 275 90 7 0.424 -1.566746e+00 -1.140712e+01 -4.791644e+00 # Hw SPCE + 276 90 8 -0.848 -1.005382e+00 -1.137747e+01 -5.618681e+00 # Ow SPCE + 277 90 7 0.424 -3.806400e-02 -1.139573e+01 -5.365774e+00 # Hw SPCE + 278 91 7 0.424 -3.797317e+00 4.732039e+00 -1.368283e+00 # Hw SPCE + 279 91 8 -0.848 -3.907260e+00 4.563005e+00 -3.888240e-01 # Ow SPCE + 280 91 7 0.424 -3.141308e+00 4.971155e+00 1.078950e-01 # Hw SPCE + 281 92 7 0.424 -1.835789e+00 -8.223190e+00 -2.467070e-01 # Hw SPCE + 282 92 8 -0.848 -1.623631e+00 -7.339584e+00 1.707010e-01 # Ow SPCE + 283 92 7 0.424 -2.295669e+00 -6.660981e+00 -1.257170e-01 # Hw SPCE + 284 93 7 0.424 -1.140073e+01 -7.908500e+00 5.815195e+00 # Hw SPCE + 285 93 8 -0.848 -1.044465e+01 -7.710900e+00 5.598681e+00 # Ow SPCE + 286 93 7 0.424 -1.004938e+01 -8.482566e+00 5.100394e+00 # Hw SPCE + 287 94 7 0.424 2.881389e+00 8.545725e+00 4.574339e+00 # Hw SPCE + 288 94 8 -0.848 3.850588e+00 8.782446e+00 4.642277e+00 # Ow SPCE + 289 94 7 0.424 4.055764e+00 9.083140e+00 5.573666e+00 # Hw SPCE + 290 95 7 0.424 -9.178860e-01 -1.148766e+01 -1.020884e+01 # Hw SPCE + 291 95 8 -0.848 -5.486310e-01 -1.115568e+01 -9.340828e+00 # Ow SPCE + 292 95 7 0.424 -1.205316e+00 -1.133595e+01 -8.608526e+00 # Hw SPCE + 293 96 7 0.424 1.103847e+01 1.140077e+01 -8.510043e+00 # Hw SPCE + 294 96 8 -0.848 1.140134e+01 1.085673e+01 -7.753505e+00 # Ow SPCE + 295 96 7 0.424 1.138455e+01 1.140006e+01 -6.914156e+00 # Hw SPCE + 296 97 7 0.424 -1.139547e+01 4.502368e+00 7.532421e+00 # Hw SPCE + 297 97 8 -0.848 -1.113358e+01 5.465440e+00 7.469939e+00 # Ow SPCE + 298 97 7 0.424 -1.140353e+01 5.939324e+00 8.308126e+00 # Hw SPCE + 299 98 7 0.424 -2.183756e+00 -5.940906e+00 3.018787e+00 # Hw SPCE + 300 98 8 -0.848 -1.349890e+00 -5.389021e+00 3.028333e+00 # Ow SPCE + 301 98 7 0.424 -1.592355e+00 -4.418983e+00 3.043747e+00 # Hw SPCE + 302 99 7 0.424 9.774563e+00 -1.140180e+01 3.867108e+00 # Hw SPCE + 303 99 8 -0.848 1.058926e+01 -1.082407e+01 3.817166e+00 # Ow SPCE + 304 99 7 0.424 1.140559e+01 -1.140088e+01 3.787381e+00 # Hw SPCE + 305 100 7 0.424 8.791055e+00 1.372933e+00 8.289670e+00 # Hw SPCE + 306 100 8 -0.848 9.287917e+00 1.657169e+00 7.469707e+00 # Ow SPCE + 307 100 7 0.424 8.713140e+00 1.511580e+00 6.664453e+00 # Hw SPCE + 308 101 7 0.424 5.758939e+00 1.026390e+01 1.104060e+00 # Hw SPCE + 309 101 8 -0.848 6.746519e+00 1.019001e+01 9.654050e-01 # Ow SPCE + 310 101 7 0.424 7.139818e+00 1.110498e+01 8.752020e-01 # Hw SPCE + 311 102 7 0.424 7.185604e+00 2.069223e+00 -1.138678e+01 # Hw SPCE + 312 102 8 -0.848 7.449024e+00 1.104568e+00 -1.139390e+01 # Ow SPCE + 313 102 7 0.424 8.446336e+00 1.031409e+00 -1.139777e+01 # Hw SPCE + 314 103 7 0.424 -6.759130e-01 -8.544124e+00 -4.691232e+00 # Hw SPCE + 315 103 8 -0.848 -1.417256e+00 -7.880582e+00 -4.791848e+00 # Ow SPCE + 316 103 7 0.424 -1.597149e+00 -7.726565e+00 -5.763401e+00 # Hw SPCE + 317 104 7 0.424 -1.140036e+01 1.140069e+01 1.540258e+00 # Hw SPCE + 318 104 8 -0.848 -1.083534e+01 1.057893e+01 1.614184e+00 # Ow SPCE + 319 104 7 0.424 -1.140026e+01 9.770179e+00 1.450516e+00 # Hw SPCE + 320 105 7 0.424 -5.237003e+00 1.140109e+01 -2.690652e+00 # Hw SPCE + 321 105 8 -0.848 -5.432184e+00 1.134505e+01 -1.711487e+00 # Ow SPCE + 322 105 7 0.424 -4.576238e+00 1.139979e+01 -1.197329e+00 # Hw SPCE + 323 106 7 0.424 -3.841830e-01 1.127716e+01 -7.042278e+00 # Hw SPCE + 324 106 8 -0.848 -1.026907e+00 1.141237e+01 -7.796348e+00 # Ow SPCE + 325 106 7 0.424 -1.640860e+00 1.062530e+01 -7.856204e+00 # Hw SPCE + 326 107 7 0.424 1.117275e+01 1.173540e+00 -1.015432e+01 # Hw SPCE + 327 107 8 -0.848 1.140663e+01 2.105447e+00 -1.043153e+01 # Ow SPCE + 328 107 7 0.424 1.119753e+01 2.226965e+00 -1.140184e+01 # Hw SPCE + 329 108 7 0.424 -2.646819e+00 1.116672e+01 -5.076054e+00 # Hw SPCE + 330 108 8 -0.848 -2.442868e+00 1.140035e+01 -4.125359e+00 # Ow SPCE + 331 108 7 0.424 -1.452436e+00 1.140086e+01 -3.987361e+00 # Hw SPCE + 332 109 7 0.424 -6.071565e+00 -8.368939e+00 -8.734051e+00 # Hw SPCE + 333 109 8 -0.848 -5.360898e+00 -7.895971e+00 -8.213232e+00 # Ow SPCE + 334 109 7 0.424 -5.350459e+00 -6.928517e+00 -8.466064e+00 # Hw SPCE + 335 110 7 0.424 2.584912e+00 -4.964300e-02 8.360231e+00 # Hw SPCE + 336 110 8 -0.848 1.603511e+00 -2.254820e-01 8.283202e+00 # Ow SPCE + 337 110 7 0.424 1.355566e+00 -9.950070e-01 8.871720e+00 # Hw SPCE + 338 111 7 0.424 3.019196e+00 4.265140e+00 8.449083e+00 # Hw SPCE + 339 111 8 -0.848 2.676485e+00 3.325702e+00 8.451286e+00 # Ow SPCE + 340 111 7 0.424 1.696369e+00 3.328917e+00 8.649686e+00 # Hw SPCE + 341 112 7 0.424 -1.071597e+01 8.695324e+00 4.165901e+00 # Hw SPCE + 342 112 8 -0.848 -1.085503e+01 7.712547e+00 4.287602e+00 # Ow SPCE + 343 112 7 0.424 -9.969162e+00 7.248641e+00 4.292421e+00 # Hw SPCE + 344 113 7 0.424 -2.646323e+00 6.489350e+00 2.809418e+00 # Hw SPCE + 345 113 8 -0.848 -1.877108e+00 5.853213e+00 2.869732e+00 # Ow SPCE + 346 113 7 0.424 -2.216095e+00 4.941263e+00 3.100890e+00 # Hw SPCE + 347 114 7 0.424 1.283676e+00 -8.313519e+00 7.461920e+00 # Hw SPCE + 348 114 8 -0.848 1.878248e+00 -7.916691e+00 6.762626e+00 # Ow SPCE + 349 114 7 0.424 2.470819e+00 -7.228086e+00 7.180576e+00 # Hw SPCE + 350 115 7 0.424 1.140220e+01 5.356861e+00 -7.393000e-02 # Hw SPCE + 351 115 8 -0.848 1.139409e+01 6.212659e+00 -5.911770e-01 # Ow SPCE + 352 115 7 0.424 1.135838e+01 6.010292e+00 -1.569836e+00 # Hw SPCE + 353 116 7 0.424 -5.536243e+00 -3.070481e+00 -1.140277e+01 # Hw SPCE + 354 116 8 -0.848 -5.211725e+00 -2.124602e+00 -1.140300e+01 # Ow SPCE + 355 116 7 0.424 -5.995344e+00 -1.503368e+00 -1.139987e+01 # Hw SPCE + 356 117 7 0.424 -4.976401e+00 1.139623e+01 2.564946e+00 # Hw SPCE + 357 117 8 -0.848 -4.922723e+00 1.049027e+01 2.144993e+00 # Ow SPCE + 358 117 7 0.424 -4.219421e+00 9.949906e+00 2.606915e+00 # Hw SPCE + 359 118 7 0.424 -8.278508e+00 1.140044e+01 -4.101258e+00 # Hw SPCE + 360 118 8 -0.848 -7.894705e+00 1.084514e+01 -4.839046e+00 # Ow SPCE + 361 118 7 0.424 -7.197262e+00 1.137215e+01 -5.324668e+00 # Hw SPCE + 362 119 7 0.424 -5.573152e+00 2.219964e+00 -1.139692e+01 # Hw SPCE + 363 119 8 -0.848 -4.992604e+00 3.026214e+00 -1.128323e+01 # Ow SPCE + 364 119 7 0.424 -5.547932e+00 3.794656e+00 -1.096526e+01 # Hw SPCE + 365 120 7 0.424 1.139558e+01 3.074441e+00 -2.756693e+00 # Hw SPCE + 366 120 8 -0.848 1.118460e+01 2.786449e+00 -1.822590e+00 # Ow SPCE + 367 120 7 0.424 1.139889e+01 1.815431e+00 -1.716737e+00 # Hw SPCE + 368 121 7 0.424 -1.104613e+01 -7.382193e+00 -4.768919e+00 # Hw SPCE + 369 121 8 -0.848 -1.140968e+01 -6.499420e+00 -4.471349e+00 # Ow SPCE + 370 121 7 0.424 -1.068108e+01 -5.967071e+00 -4.040365e+00 # Hw SPCE + 371 122 7 0.424 2.827064e+00 -1.140152e+01 -1.255990e-01 # Hw SPCE + 372 122 8 -0.848 3.564902e+00 -1.129575e+01 -7.922370e-01 # Ow SPCE + 373 122 7 0.424 3.328604e+00 -1.057028e+01 -1.438657e+00 # Hw SPCE + 374 123 7 0.424 1.035760e-01 8.373788e+00 -6.466630e+00 # Hw SPCE + 375 123 8 -0.848 1.089575e+00 8.207037e+00 -6.466056e+00 # Ow SPCE + 376 123 7 0.424 1.575435e+00 9.081067e+00 -6.462724e+00 # Hw SPCE + 377 124 7 0.424 -7.505295e+00 -2.719410e-01 -9.066700e-02 # Hw SPCE + 378 124 8 -0.848 -7.411891e+00 -1.100775e+00 4.609760e-01 # Ow SPCE + 379 124 7 0.424 -6.527834e+00 -1.528574e+00 2.727450e-01 # Hw SPCE + 380 125 7 0.424 3.068220e-01 -3.790022e+00 8.579349e+00 # Hw SPCE + 381 125 8 -0.848 -2.148180e-01 -4.639512e+00 8.500234e+00 # Ow SPCE + 382 125 7 0.424 4.149210e-01 -5.408054e+00 8.387215e+00 # Hw SPCE + 383 126 7 0.424 -8.518890e-01 -1.045087e+01 7.842724e+00 # Hw SPCE + 384 126 8 -0.848 -1.360750e+00 -1.125793e+01 7.543188e+00 # Ow SPCE + 385 126 7 0.424 -1.773072e+00 -1.107938e+01 6.649818e+00 # Hw SPCE + 386 127 7 0.424 -2.370952e+00 6.339937e+00 -8.430393e+00 # Hw SPCE + 387 127 8 -0.848 -1.530509e+00 6.878325e+00 -8.491990e+00 # Ow SPCE + 388 127 7 0.424 -1.744578e+00 7.792086e+00 -8.837266e+00 # Hw SPCE + 389 128 7 0.424 1.140085e+01 -1.140059e+01 1.139990e+01 # Hw SPCE + 390 128 8 -0.848 1.084014e+01 -1.057258e+01 1.139988e+01 # Ow SPCE + 391 128 7 0.424 9.872586e+00 -1.082525e+01 1.139983e+01 # Hw SPCE + 392 129 7 0.424 3.447798e+00 3.440664e+00 -1.132084e+01 # Hw SPCE + 393 129 8 -0.848 3.036412e+00 4.294712e+00 -1.100247e+01 # Ow SPCE + 394 129 7 0.424 2.123795e+00 4.393292e+00 -1.139922e+01 # Hw SPCE + 395 130 7 0.424 -1.131972e+01 -1.016931e+01 -2.053470e-01 # Hw SPCE + 396 130 8 -0.848 -1.140292e+01 -1.034768e+01 -1.185787e+00 # Ow SPCE + 397 130 7 0.424 -1.119980e+01 -9.511428e+00 -1.695125e+00 # Hw SPCE + 398 131 7 0.424 -8.571475e+00 8.973702e+00 -1.127116e+01 # Hw SPCE + 399 131 8 -0.848 -8.529591e+00 8.190626e+00 -1.065064e+01 # Ow SPCE + 400 131 7 0.424 -8.843154e+00 8.467868e+00 -9.742449e+00 # Hw SPCE + 401 132 7 0.424 -7.354856e+00 1.731842e+00 -9.013785e+00 # Hw SPCE + 402 132 8 -0.848 -8.148780e+00 2.192748e+00 -8.617235e+00 # Ow SPCE + 403 132 7 0.424 -8.929717e+00 1.568145e+00 -8.614230e+00 # Hw SPCE + 404 133 7 0.424 6.318644e+00 -8.508302e+00 5.035879e+00 # Hw SPCE + 405 133 8 -0.848 5.754351e+00 -8.463802e+00 5.860253e+00 # Ow SPCE + 406 133 7 0.424 4.811014e+00 -8.249070e+00 5.607260e+00 # Hw SPCE + 407 134 7 0.424 4.833927e+00 -5.046849e+00 5.577195e+00 # Hw SPCE + 408 134 8 -0.848 4.955537e+00 -4.063687e+00 5.713589e+00 # Ow SPCE + 409 134 7 0.424 4.764954e+00 -3.582396e+00 4.857997e+00 # Hw SPCE + 410 135 7 0.424 1.132612e+01 -1.108282e+01 6.930767e+00 # Hw SPCE + 411 135 8 -0.848 1.139238e+01 -1.140009e+01 7.876786e+00 # Ow SPCE + 412 135 7 0.424 1.048514e+01 -1.138657e+01 8.297193e+00 # Hw SPCE + 413 136 7 0.424 -3.982647e+00 -1.140088e+01 -7.490385e+00 # Hw SPCE + 414 136 8 -0.848 -4.493408e+00 -1.094876e+01 -8.221627e+00 # Ow SPCE + 415 136 7 0.424 -5.445539e+00 -1.125375e+01 -8.200968e+00 # Hw SPCE + 416 137 7 0.424 -3.332489e+00 -8.635742e+00 -1.140209e+01 # Hw SPCE + 417 137 8 -0.848 -2.604033e+00 -9.320730e+00 -1.141402e+01 # Ow SPCE + 418 137 7 0.424 -1.715378e+00 -8.862186e+00 -1.141942e+01 # Hw SPCE + 419 138 7 0.424 -6.970407e+00 1.140411e+01 7.279794e+00 # Hw SPCE + 420 138 8 -0.848 -7.694561e+00 1.101209e+01 6.712413e+00 # Ow SPCE + 421 138 7 0.424 -8.575673e+00 1.140185e+01 6.980222e+00 # Hw SPCE + 422 139 7 0.424 9.908737e+00 7.216077e+00 -7.637308e+00 # Hw SPCE + 423 139 8 -0.848 1.055135e+01 7.980654e+00 -7.687021e+00 # Ow SPCE + 424 139 7 0.424 1.139654e+01 7.737163e+00 -7.211248e+00 # Hw SPCE + 425 140 7 0.424 -8.331791e+00 -1.019230e+01 -7.982181e+00 # Hw SPCE + 426 140 8 -0.848 -8.439124e+00 -1.118592e+01 -8.016768e+00 # Ow SPCE + 427 140 7 0.424 -9.390650e+00 -1.141130e+01 -8.226052e+00 # Hw SPCE + 428 141 7 0.424 -8.546238e+00 -1.140920e+01 2.278304e+00 # Hw SPCE + 429 141 8 -0.848 -9.360980e+00 -1.122084e+01 2.826681e+00 # Ow SPCE + 430 141 7 0.424 -1.017920e+01 -1.140107e+01 2.280753e+00 # Hw SPCE + 431 142 7 0.424 -7.737819e+00 1.139302e+01 3.737247e+00 # Hw SPCE + 432 142 8 -0.848 -8.605399e+00 1.091689e+01 3.593701e+00 # Ow SPCE + 433 142 7 0.424 -9.334726e+00 1.139962e+01 4.078525e+00 # Hw SPCE + 434 143 7 0.424 -9.568661e+00 -1.497916e+00 8.833282e+00 # Hw SPCE + 435 143 8 -0.848 -1.030372e+01 -1.046940e+00 8.327012e+00 # Ow SPCE + 436 143 7 0.424 -1.100856e+01 -7.391940e-01 8.966144e+00 # Hw SPCE + 437 144 7 0.424 -5.365165e+00 3.687853e+00 -7.796412e+00 # Hw SPCE + 438 144 8 -0.848 -4.893599e+00 4.506049e+00 -8.125321e+00 # Ow SPCE + 439 144 7 0.424 -5.554743e+00 5.246925e+00 -8.243603e+00 # Hw SPCE + 440 145 7 0.424 -7.514444e+00 -1.140298e+01 -5.171239e+00 # Hw SPCE + 441 145 8 -0.848 -6.633588e+00 -1.096237e+01 -4.998160e+00 # Ow SPCE + 442 145 7 0.424 -6.188538e+00 -1.140207e+01 -4.218035e+00 # Hw SPCE + 443 146 7 0.424 3.358604e+00 -9.679147e+00 2.795786e+00 # Hw SPCE + 444 146 8 -0.848 3.273815e+00 -1.046969e+01 3.402295e+00 # Ow SPCE + 445 146 7 0.424 3.103298e+00 -1.129086e+01 2.857680e+00 # Hw SPCE + 446 147 7 0.424 -3.615770e+00 5.871663e+00 5.580603e+00 # Hw SPCE + 447 147 8 -0.848 -4.042703e+00 6.504940e+00 6.226117e+00 # Ow SPCE + 448 147 7 0.424 -4.662915e+00 7.115350e+00 5.733434e+00 # Hw SPCE + 449 148 7 0.424 -1.139508e+01 1.085272e+00 -1.834611e+00 # Hw SPCE + 450 148 8 -0.848 -1.130565e+01 2.069912e+00 -1.984569e+00 # Ow SPCE + 451 148 7 0.424 -1.139771e+01 2.268171e+00 -2.960385e+00 # Hw SPCE + 452 149 7 0.424 1.046636e+00 -7.626163e+00 3.510153e+00 # Hw SPCE + 453 149 8 -0.848 1.188830e-01 -7.979151e+00 3.389018e+00 # Ow SPCE + 454 149 7 0.424 -1.122020e-01 -8.578944e+00 4.155078e+00 # Hw SPCE + 455 150 7 0.424 4.369640e-01 -1.044603e+01 1.420943e+00 # Hw SPCE + 456 150 8 -0.848 1.147700e-01 -1.139123e+01 1.368081e+00 # Ow SPCE + 457 150 7 0.424 -8.839710e-01 -1.140067e+01 1.318825e+00 # Hw SPCE + 458 151 7 0.424 -3.374983e+00 5.819060e+00 -1.138932e+01 # Hw SPCE + 459 151 8 -0.848 -2.743912e+00 6.594727e+00 -1.139882e+01 # Ow SPCE + 460 151 7 0.424 -1.802347e+00 6.258216e+00 -1.141347e+01 # Hw SPCE + 461 152 7 0.424 3.216545e+00 8.656630e-01 -3.254260e+00 # Hw SPCE + 462 152 8 -0.848 3.776840e+00 1.066360e+00 -4.057872e+00 # Ow SPCE + 463 152 7 0.424 4.490036e+00 1.722598e+00 -3.811494e+00 # Hw SPCE + 464 153 7 0.424 -9.000061e+00 7.571897e+00 7.566441e+00 # Hw SPCE + 465 153 8 -0.848 -8.025996e+00 7.681574e+00 7.764353e+00 # Ow SPCE + 466 153 7 0.424 -7.631938e+00 6.793528e+00 8.001190e+00 # Hw SPCE + 467 154 7 0.424 -1.140078e+01 -4.716466e+00 5.369717e+00 # Hw SPCE + 468 154 8 -0.848 -1.082647e+01 -3.898272e+00 5.396622e+00 # Ow SPCE + 469 154 7 0.424 -1.140193e+01 -3.091342e+00 5.529710e+00 # Hw SPCE + 470 155 7 0.424 -8.888606e+00 -1.121521e+01 -1.140098e+01 # Hw SPCE + 471 155 8 -0.848 -9.362375e+00 -1.040666e+01 -1.105199e+01 # Ow SPCE + 472 155 7 0.424 -8.917318e+00 -9.582480e+00 -1.140221e+01 # Hw SPCE + 473 156 7 0.424 -7.642900e+00 3.823882e+00 8.427046e+00 # Hw SPCE + 474 156 8 -0.848 -8.638859e+00 3.734186e+00 8.431555e+00 # Ow SPCE + 475 156 7 0.424 -8.887150e+00 2.784784e+00 8.623880e+00 # Hw SPCE + 476 157 7 0.424 5.031678e+00 1.141447e+01 -1.140228e+01 # Hw SPCE + 477 157 8 -0.848 5.848206e+00 1.136582e+01 -1.082703e+01 # Ow SPCE + 478 157 7 0.424 6.664605e+00 1.140133e+01 -1.140343e+01 # Hw SPCE + 479 158 7 0.424 1.122345e+01 8.644385e+00 -3.787149e+00 # Hw SPCE + 480 158 8 -0.848 1.138416e+01 9.585957e+00 -4.083141e+00 # Ow SPCE + 481 158 7 0.424 1.139738e+01 1.018854e+01 -3.285195e+00 # Hw SPCE + 482 159 7 0.424 -6.252389e+00 1.140121e+01 -1.140701e+01 # Hw SPCE + 483 159 8 -0.848 -5.541583e+00 1.082414e+01 -1.100483e+01 # Ow SPCE + 484 159 7 0.424 -4.852454e+00 1.140102e+01 -1.056630e+01 # Hw SPCE + 485 160 7 0.424 7.110045e+00 -1.139027e+01 1.037654e+01 # Hw SPCE + 486 160 8 -0.848 7.122241e+00 -1.123358e+01 9.388967e+00 # Ow SPCE + 487 160 7 0.424 7.484643e+00 -1.032076e+01 9.200758e+00 # Hw SPCE + 488 161 7 0.424 3.957193e+00 -3.206309e+00 8.528674e+00 # Hw SPCE + 489 161 8 -0.848 3.409210e+00 -4.042502e+00 8.506361e+00 # Ow SPCE + 490 161 7 0.424 4.014810e+00 -4.836604e+00 8.454889e+00 # Hw SPCE + 491 162 7 0.424 -5.775870e+00 8.237180e+00 -9.461810e+00 # Hw SPCE + 492 162 8 -0.848 -5.112493e+00 7.948752e+00 -1.015227e+01 # Ow SPCE + 493 162 7 0.424 -5.576779e+00 7.824578e+00 -1.102921e+01 # Hw SPCE + 494 163 7 0.424 -9.913790e-01 -4.829647e+00 -7.409647e+00 # Hw SPCE + 495 163 8 -0.848 -9.405940e-01 -4.214905e+00 -6.622555e+00 # Ow SPCE + 496 163 7 0.424 -1.303784e+00 -4.677910e+00 -5.814026e+00 # Hw SPCE + 497 164 7 0.424 6.366138e+00 -1.140132e+01 5.828508e+00 # Hw SPCE + 498 164 8 -0.848 7.332053e+00 -1.127332e+01 5.603510e+00 # Ow SPCE + 499 164 7 0.424 7.884971e+00 -1.139203e+01 6.428247e+00 # Hw SPCE + 500 165 7 0.424 -6.016757e+00 -1.034832e+01 -1.139724e+01 # Hw SPCE + 501 165 8 -0.848 -5.763151e+00 -1.131539e+01 -1.137603e+01 # Ow SPCE + 502 165 7 0.424 -4.766638e+00 -1.139859e+01 -1.136968e+01 # Hw SPCE + 503 166 7 0.424 1.140025e+01 1.139498e+01 6.303527e+00 # Hw SPCE + 504 166 8 -0.848 1.083798e+01 1.140238e+01 5.476605e+00 # Ow SPCE + 505 166 7 0.424 1.140163e+01 1.115638e+01 4.688072e+00 # Hw SPCE + 506 167 7 0.424 8.599019e+00 -1.900907e+00 8.468675e+00 # Hw SPCE + 507 167 8 -0.848 8.904153e+00 -2.382409e+00 7.647062e+00 # Ow SPCE + 508 167 7 0.424 9.529819e+00 -1.797465e+00 7.130939e+00 # Hw SPCE + 509 168 7 0.424 5.221198e+00 2.837830e+00 -8.851760e-01 # Hw SPCE + 510 168 8 -0.848 4.586799e+00 2.810269e+00 -1.126620e-01 # Ow SPCE + 511 168 7 0.424 3.681704e+00 2.532254e+00 -4.343910e-01 # Hw SPCE + 512 169 7 0.424 8.865917e+00 5.802009e+00 2.930760e+00 # Hw SPCE + 513 169 8 -0.848 8.087886e+00 5.527842e+00 2.365517e+00 # Ow SPCE + 514 169 7 0.424 7.451451e+00 6.294420e+00 2.280035e+00 # Hw SPCE + 515 170 7 0.424 1.135088e+01 -5.955300e+00 -1.138982e+01 # Hw SPCE + 516 170 8 -0.848 1.079587e+01 -5.542174e+00 -1.066781e+01 # Ow SPCE + 517 170 7 0.424 1.139181e+01 -5.070136e+00 -1.001816e+01 # Hw SPCE + 518 171 7 0.424 -3.455235e+00 -3.140007e+00 1.022440e+01 # Hw SPCE + 519 171 8 -0.848 -3.769031e+00 -3.060219e+00 1.117053e+01 # Ow SPCE + 520 171 7 0.424 -4.339801e+00 -3.848611e+00 1.140000e+01 # Hw SPCE + 521 172 7 0.424 1.585583e+00 -7.866962e+00 3.280760e-01 # Hw SPCE + 522 172 8 -0.848 1.931781e+00 -6.935256e+00 4.379450e-01 # Ow SPCE + 523 172 7 0.424 1.178830e+00 -6.327493e+00 6.903090e-01 # Hw SPCE + 524 173 7 0.424 4.138301e+00 -1.139760e+01 7.833338e+00 # Hw SPCE + 525 173 8 -0.848 3.861001e+00 -1.044561e+01 7.963063e+00 # Ow SPCE + 526 173 7 0.424 4.605472e+00 -9.937684e+00 8.396386e+00 # Hw SPCE + 527 174 7 0.424 -1.141196e+01 -9.256675e+00 -7.704892e+00 # Hw SPCE + 528 174 8 -0.848 -1.140605e+01 -8.264904e+00 -7.832783e+00 # Ow SPCE + 529 174 7 0.424 -1.048491e+01 -7.912896e+00 -7.666690e+00 # Hw SPCE + 530 175 7 0.424 5.588896e+00 -8.748168e+00 -6.845700e-01 # Hw SPCE + 531 175 8 -0.848 5.544020e+00 -8.582132e+00 3.005280e-01 # Ow SPCE + 532 175 7 0.424 4.651569e+00 -8.195537e+00 5.330690e-01 # Hw SPCE + 533 176 7 0.424 -4.662564e+00 -5.947765e+00 -1.140516e+01 # Hw SPCE + 534 176 8 -0.848 -5.655382e+00 -6.067194e+00 -1.141221e+01 # Ow SPCE + 535 176 7 0.424 -5.873679e+00 -7.043062e+00 -1.141744e+01 # Hw SPCE + 536 177 7 0.424 7.358300e-01 -1.140485e+01 4.696992e+00 # Hw SPCE + 537 177 8 -0.848 1.016355e+00 -1.097676e+01 5.556087e+00 # Ow SPCE + 538 177 7 0.424 1.862627e+00 -1.140056e+01 5.878912e+00 # Hw SPCE + 539 178 7 0.424 -8.568490e+00 2.727798e+00 5.129882e+00 # Hw SPCE + 540 178 8 -0.848 -8.219544e+00 2.381060e+00 4.259244e+00 # Ow SPCE + 541 178 7 0.424 -8.425088e+00 3.036873e+00 3.532843e+00 # Hw SPCE + 542 179 7 0.424 1.762739e+00 -2.416112e+00 -7.113420e+00 # Hw SPCE + 543 179 8 -0.848 2.350817e+00 -1.721675e+00 -6.698788e+00 # Ow SPCE + 544 179 7 0.424 2.183872e+00 -8.385490e-01 -7.137213e+00 # Hw SPCE + 545 180 7 0.424 -1.010838e+00 -6.318755e+00 5.911107e+00 # Hw SPCE + 546 180 8 -0.848 -1.924348e+00 -6.035597e+00 6.203202e+00 # Ow SPCE + 547 180 7 0.424 -2.005428e+00 -5.041781e+00 6.127333e+00 # Hw SPCE + 548 181 7 0.424 -3.913040e+00 6.499843e+00 -5.862375e+00 # Hw SPCE + 549 181 8 -0.848 -4.618241e+00 6.100495e+00 -5.276532e+00 # Ow SPCE + 550 181 7 0.424 -4.362920e+00 5.163234e+00 -5.039144e+00 # Hw SPCE + 551 182 7 0.424 7.973962e+00 1.101042e+01 9.841172e+00 # Hw SPCE + 552 182 8 -0.848 8.556131e+00 1.141136e+01 1.054851e+01 # Ow SPCE + 553 182 7 0.424 8.404184e+00 1.093525e+01 1.141467e+01 # Hw SPCE + 554 183 7 0.424 8.764931e+00 -6.915650e+00 -1.233228e+00 # Hw SPCE + 555 183 8 -0.848 8.720155e+00 -7.299281e+00 -3.108280e-01 # Ow SPCE + 556 183 7 0.424 8.534136e+00 -8.280249e+00 -3.664940e-01 # Hw SPCE + 557 184 7 0.424 -8.515297e+00 3.739260e+00 -1.140166e+01 # Hw SPCE + 558 184 8 -0.848 -8.617032e+00 4.611323e+00 -1.092296e+01 # Ow SPCE + 559 184 7 0.424 -8.095385e+00 5.317328e+00 -1.140195e+01 # Hw SPCE + 560 185 7 0.424 4.631914e+00 6.555606e+00 -1.609378e+00 # Hw SPCE + 561 185 8 -0.848 4.381165e+00 5.822565e+00 -9.770990e-01 # Ow SPCE + 562 185 7 0.424 3.419889e+00 5.919275e+00 -7.190400e-01 # Hw SPCE + 563 186 7 0.424 -1.137531e+01 6.886543e+00 -1.003874e+01 # Hw SPCE + 564 186 8 -0.848 -1.133380e+01 6.857205e+00 -1.103744e+01 # Ow SPCE + 565 186 7 0.424 -1.140398e+01 7.785977e+00 -1.140139e+01 # Hw SPCE + 566 187 7 0.424 5.397078e+00 -3.322820e-01 -6.306281e+00 # Hw SPCE + 567 187 8 -0.848 6.392593e+00 -4.123670e-01 -6.356637e+00 # Ow SPCE + 568 187 7 0.424 6.643792e+00 -1.371940e+00 -6.483596e+00 # Hw SPCE + 569 188 7 0.424 -1.906920e+00 1.140014e+01 6.125470e-01 # Hw SPCE + 570 188 8 -0.848 -1.312569e+00 1.082867e+01 4.670800e-02 # Ow SPCE + 571 188 7 0.424 -8.423350e-01 1.140027e+01 -6.257110e-01 # Hw SPCE + 572 189 7 0.424 1.120453e+01 5.751523e+00 -4.893910e+00 # Hw SPCE + 573 189 8 -0.848 1.034523e+01 5.760943e+00 -4.382523e+00 # Ow SPCE + 574 189 7 0.424 9.701551e+00 5.119893e+00 -4.800529e+00 # Hw SPCE + 575 190 7 0.424 4.395647e+00 6.858139e+00 1.140148e+01 # Hw SPCE + 576 190 8 -0.848 5.051756e+00 6.103590e+00 1.138822e+01 # Ow SPCE + 577 190 7 0.424 5.053762e+00 5.679513e+00 1.048259e+01 # Hw SPCE + 578 191 7 0.424 1.642084e+00 7.252661e+00 9.873667e+00 # Hw SPCE + 579 191 8 -0.848 1.796679e+00 8.035849e+00 1.047593e+01 # Ow SPCE + 580 191 7 0.424 1.490044e+00 7.810777e+00 1.140076e+01 # Hw SPCE + 581 192 7 0.424 -2.011018e+00 -5.735678e+00 1.134187e+01 # Hw SPCE + 582 192 8 -0.848 -1.368925e+00 -4.969371e+00 1.136402e+01 # Ow SPCE + 583 192 7 0.424 -4.333700e-01 -5.319628e+00 1.140936e+01 # Hw SPCE + 584 193 7 0.424 -1.134397e+01 1.061265e+01 -1.897806e+00 # Hw SPCE + 585 193 8 -0.848 -1.094865e+01 1.140004e+01 -1.424800e+00 # Ow SPCE + 586 193 7 0.424 -9.951869e+00 1.132001e+01 -1.419989e+00 # Hw SPCE + 587 194 7 0.424 -6.339154e+00 -2.365451e+00 -3.497538e+00 # Hw SPCE + 588 194 8 -0.848 -6.288103e+00 -1.491526e+00 -3.014166e+00 # Ow SPCE + 589 194 7 0.424 -5.329507e+00 -1.240558e+00 -2.879595e+00 # Hw SPCE + 590 195 7 0.424 -7.471343e+00 6.280380e-01 -6.149211e+00 # Hw SPCE + 591 195 8 -0.848 -6.667376e+00 1.092400e-01 -5.858547e+00 # Ow SPCE + 592 195 7 0.424 -6.051697e+00 7.079260e-01 -5.346187e+00 # Hw SPCE + 593 196 7 0.424 -8.710057e+00 5.065446e+00 -7.960570e+00 # Hw SPCE + 594 196 8 -0.848 -9.226333e+00 5.870563e+00 -7.668603e+00 # Ow SPCE + 595 196 7 0.424 -1.013277e+01 5.589114e+00 -7.353696e+00 # Hw SPCE + 596 197 7 0.424 2.390407e+00 4.920844e+00 -6.538620e+00 # Hw SPCE + 597 197 8 -0.848 2.931857e+00 4.105600e+00 -6.333169e+00 # Ow SPCE + 598 197 7 0.424 3.725946e+00 4.071221e+00 -6.939996e+00 # Hw SPCE + 599 198 7 0.424 1.327497e+00 1.139336e+01 1.747043e+00 # Hw SPCE + 600 198 8 -0.848 2.296533e+00 1.140027e+01 1.500222e+00 # Ow SPCE + 601 198 7 0.424 2.835421e+00 1.102630e+01 2.255038e+00 # Hw SPCE + 602 199 7 0.424 -2.648663e+00 -3.126922e+00 -9.359531e+00 # Hw SPCE + 603 199 8 -0.848 -3.545872e+00 -3.508676e+00 -9.137540e+00 # Ow SPCE + 604 199 7 0.424 -3.475052e+00 -4.503147e+00 -9.060015e+00 # Hw SPCE + 605 200 7 0.424 6.815447e+00 5.596426e+00 -9.775793e+00 # Hw SPCE + 606 200 8 -0.848 6.367937e+00 4.788717e+00 -1.015964e+01 # Ow SPCE + 607 200 7 0.424 6.076761e+00 4.184782e+00 -9.417701e+00 # Hw SPCE + 608 201 7 0.424 1.002310e+01 3.037034e+00 3.047474e+00 # Hw SPCE + 609 201 8 -0.848 1.050538e+01 3.385523e+00 2.243756e+00 # Ow SPCE + 610 201 7 0.424 1.138738e+01 3.765180e+00 2.522915e+00 # Hw SPCE + 611 202 7 0.424 8.677445e+00 -3.555450e-01 3.921112e+00 # Hw SPCE + 612 202 8 -0.848 9.157334e+00 -1.223151e+00 4.051371e+00 # Ow SPCE + 613 202 7 0.424 8.501613e+00 -1.930307e+00 4.315869e+00 # Hw SPCE + 614 203 7 0.424 -1.140487e+01 -1.504789e+00 -9.585521e+00 # Hw SPCE + 615 203 8 -0.848 -1.098830e+01 -1.029834e+00 -8.810352e+00 # Ow SPCE + 616 203 7 0.424 -1.140384e+01 -1.256940e-01 -8.711037e+00 # Hw SPCE + 617 204 7 0.424 -1.025432e+01 -3.689039e+00 -1.137680e+01 # Hw SPCE + 618 204 8 -0.848 -9.511031e+00 -3.020098e+00 -1.138325e+01 # Ow SPCE + 619 204 7 0.424 -8.632723e+00 -3.497910e+00 -1.139968e+01 # Hw SPCE + 620 205 7 0.424 1.140019e+01 -5.170281e+00 -6.616230e-01 # Hw SPCE + 621 205 8 -0.848 1.138842e+01 -4.615094e+00 1.700180e-01 # Ow SPCE + 622 205 7 0.424 1.140269e+01 -3.645930e+00 -7.598500e-02 # Hw SPCE + 623 206 7 0.424 -1.140159e+01 -2.829726e+00 -4.189282e+00 # Hw SPCE + 624 206 8 -0.848 -1.082634e+01 -2.062642e+00 -3.905264e+00 # Ow SPCE + 625 206 7 0.424 -1.140331e+01 -1.273724e+00 -3.693821e+00 # Hw SPCE + 626 207 7 0.424 7.671247e+00 -1.100066e+01 -5.382459e+00 # Hw SPCE + 627 207 8 -0.848 8.227782e+00 -1.143357e+01 -6.091585e+00 # Ow SPCE + 628 207 7 0.424 8.607160e+00 -1.073052e+01 -6.693075e+00 # Hw SPCE + 629 208 7 0.424 -9.247593e+00 -1.961531e+00 -6.454254e+00 # Hw SPCE + 630 208 8 -0.848 -8.527426e+00 -2.250040e+00 -5.823286e+00 # Ow SPCE + 631 208 7 0.424 -8.180067e+00 -3.145696e+00 -6.101032e+00 # Hw SPCE + 632 209 7 0.424 -9.478863e+00 8.653227e+00 -6.578824e+00 # Hw SPCE + 633 209 8 -0.848 -1.044463e+01 8.430573e+00 -6.445748e+00 # Ow SPCE + 634 209 7 0.424 -1.094590e+01 8.600772e+00 -7.294138e+00 # Hw SPCE + 635 210 7 0.424 -1.152917e+00 5.152930e+00 -4.571284e+00 # Hw SPCE + 636 210 8 -0.848 -5.887440e-01 5.688414e+00 -5.199747e+00 # Ow SPCE + 637 210 7 0.424 -6.335200e-01 5.285284e+00 -6.113793e+00 # Hw SPCE + 638 211 7 0.424 -9.752780e-01 3.175514e+00 -1.881655e+00 # Hw SPCE + 639 211 8 -0.848 -3.577060e-01 2.401495e+00 -2.021293e+00 # Ow SPCE + 640 211 7 0.424 -8.908300e-01 1.586407e+00 -2.248032e+00 # Hw SPCE + 641 212 7 0.424 1.140106e+01 -7.254792e+00 3.595238e+00 # Hw SPCE + 642 212 8 -0.848 1.138644e+01 -7.912485e+00 2.842094e+00 # Ow SPCE + 643 212 7 0.424 1.127576e+01 -7.425020e+00 1.975995e+00 # Hw SPCE + 644 213 7 0.424 -1.138797e+01 3.370290e-01 5.500476e+00 # Hw SPCE + 645 213 8 -0.848 -1.081751e+01 8.974410e-01 6.100904e+00 # Ow SPCE + 646 213 7 0.424 -1.139981e+01 1.401865e+00 6.738463e+00 # Hw SPCE + 647 214 7 0.424 -1.883004e+00 9.774522e+00 -1.140011e+01 # Hw SPCE + 648 214 8 -0.848 -1.971620e+00 1.064043e+01 -1.090781e+01 # Ow SPCE + 649 214 7 0.424 -1.453923e+00 1.135006e+01 -1.138574e+01 # Hw SPCE + 650 215 7 0.424 -5.085153e+00 -8.407180e+00 -5.270378e+00 # Hw SPCE + 651 215 8 -0.848 -4.381948e+00 -9.051436e+00 -5.571106e+00 # Ow SPCE + 652 215 7 0.424 -3.956157e+00 -9.476817e+00 -4.772512e+00 # Hw SPCE + 653 216 7 0.424 9.805796e+00 2.632110e-01 -5.069023e+00 # Hw SPCE + 654 216 8 -0.848 1.040786e+01 7.123290e-01 -4.408862e+00 # Ow SPCE + 655 216 7 0.424 1.134993e+01 4.124760e-01 -4.559138e+00 # Hw SPCE + 656 217 7 0.424 3.499190e+00 -9.958891e+00 -4.370091e+00 # Hw SPCE + 657 217 8 -0.848 2.611516e+00 -1.041914e+01 -4.355745e+00 # Ow SPCE + 658 217 7 0.424 2.748626e+00 -1.140468e+01 -4.256142e+00 # Hw SPCE + 659 218 7 0.424 -7.147617e+00 -8.108595e+00 3.418386e+00 # Hw SPCE + 660 218 8 -0.848 -7.404483e+00 -8.233921e+00 2.460099e+00 # Ow SPCE + 661 218 7 0.424 -8.385759e+00 -8.416643e+00 2.399202e+00 # Hw SPCE + 662 219 7 0.424 1.653782e+00 2.100975e+00 -8.475867e+00 # Hw SPCE + 663 219 8 -0.848 1.233561e+00 2.924180e+00 -8.857636e+00 # Ow SPCE + 664 219 7 0.424 4.712410e-01 3.209370e+00 -8.276658e+00 # Hw SPCE + 665 220 7 0.424 -5.935466e+00 -4.214371e+00 2.167686e+00 # Hw SPCE + 666 220 8 -0.848 -5.283837e+00 -4.956574e+00 2.324254e+00 # Ow SPCE + 667 220 7 0.424 -5.681013e+00 -5.819989e+00 2.013182e+00 # Hw SPCE + 668 221 7 0.424 -8.045415e+00 -1.452049e+00 -9.210184e+00 # Hw SPCE + 669 221 8 -0.848 -7.262771e+00 -1.805556e+00 -8.697835e+00 # Ow SPCE + 670 221 7 0.424 -7.148813e+00 -2.779599e+00 -8.893418e+00 # Hw SPCE + 671 222 7 0.424 -6.149010e+00 3.803785e+00 1.670369e+00 # Hw SPCE + 672 222 8 -0.848 -5.867854e+00 2.892804e+00 1.972137e+00 # Ow SPCE + 673 222 7 0.424 -6.038590e+00 2.232090e+00 1.241175e+00 # Hw SPCE + 674 223 7 0.424 1.981496e+00 -9.826968e+00 -8.427762e+00 # Hw SPCE + 675 223 8 -0.848 1.528408e+00 -9.948408e+00 -7.544607e+00 # Ow SPCE + 676 223 7 0.424 8.044010e-01 -9.265877e+00 -7.444782e+00 # Hw SPCE + 677 224 7 0.424 2.541450e-01 -1.139163e+01 -1.667043e+00 # Hw SPCE + 678 224 8 -0.848 1.139400e-01 -1.073076e+01 -2.404324e+00 # Ow SPCE + 679 224 7 0.424 -1.292100e-02 -9.818586e+00 -2.014641e+00 # Hw SPCE + 680 225 7 0.424 2.818072e+00 -1.630280e-01 1.135497e+01 # Hw SPCE + 681 225 8 -0.848 2.587219e+00 8.088420e-01 1.140162e+01 # Ow SPCE + 682 225 7 0.424 1.627832e+00 9.360000e-01 1.114981e+01 # Hw SPCE + 683 226 7 0.424 -8.000748e+00 -2.261580e-01 6.408360e+00 # Hw SPCE + 684 226 8 -0.848 -7.849976e+00 3.498730e-01 7.211763e+00 # Ow SPCE + 685 226 7 0.424 -7.077734e+00 9.622750e-01 7.042629e+00 # Hw SPCE + 686 227 7 0.424 -8.308426e+00 -3.434536e+00 -1.207571e+00 # Hw SPCE + 687 227 8 -0.848 -8.804348e+00 -3.296958e+00 -2.064971e+00 # Ow SPCE + 688 227 7 0.424 -8.715335e+00 -4.112951e+00 -2.636139e+00 # Hw SPCE + 689 228 7 0.424 -1.475037e+00 -1.089659e+00 -7.493020e+00 # Hw SPCE + 690 228 8 -0.848 -1.079364e+00 -7.754980e-01 -8.356007e+00 # Ow SPCE + 691 228 7 0.424 -1.063658e+00 2.242650e-01 -8.371084e+00 # Hw SPCE + 692 229 7 0.424 -9.975410e+00 -1.140872e+01 5.756530e+00 # Hw SPCE + 693 229 8 -0.848 -1.096689e+01 -1.140871e+01 5.886797e+00 # Ow SPCE + 694 229 7 0.424 -1.141852e+01 -1.125437e+01 5.008045e+00 # Hw SPCE + 695 230 7 0.424 -8.679755e+00 4.940910e-01 -1.140362e+01 # Hw SPCE + 696 230 8 -0.848 -9.536542e+00 -2.158100e-02 -1.140364e+01 # Ow SPCE + 697 230 7 0.424 -1.030830e+01 6.143320e-01 -1.140367e+01 # Hw SPCE + 698 231 7 0.424 -1.119721e+01 -6.536554e+00 -1.140343e+01 # Hw SPCE + 699 231 8 -0.848 -1.140444e+01 -6.841590e+00 -1.047391e+01 # Ow SPCE + 700 231 7 0.424 -1.141243e+01 -6.053451e+00 -9.858461e+00 # Hw SPCE + 701 232 7 0.424 6.822561e+00 5.097034e+00 -3.871112e+00 # Hw SPCE + 702 232 8 -0.848 5.972056e+00 4.689714e+00 -3.538347e+00 # Ow SPCE + 703 232 7 0.424 5.225779e+00 4.919221e+00 -4.163165e+00 # Hw SPCE + 704 233 7 0.424 1.139513e+01 -2.078228e+00 -1.023403e+01 # Hw SPCE + 705 233 8 -0.848 1.078680e+01 -2.299531e+00 -1.099624e+01 # Ow SPCE + 706 233 7 0.424 1.044121e+01 -1.453991e+00 -1.140321e+01 # Hw SPCE + 707 234 7 0.424 7.435297e+00 5.596897e+00 -8.572210e-01 # Hw SPCE + 708 234 8 -0.848 7.630144e+00 4.620774e+00 -7.612010e-01 # Ow SPCE + 709 234 7 0.424 8.619691e+00 4.476587e+00 -7.637170e-01 # Hw SPCE + 710 235 7 0.424 -8.525029e+00 1.136210e+01 1.130281e+01 # Hw SPCE + 711 235 8 -0.848 -8.875944e+00 1.140264e+01 1.036728e+01 # Ow SPCE + 712 235 7 0.424 -8.585654e+00 1.058703e+01 9.866768e+00 # Hw SPCE + 713 236 7 0.424 -1.139956e+01 3.569052e+00 -1.051899e+01 # Hw SPCE + 714 236 8 -0.848 -1.140695e+01 2.888706e+00 -9.786133e+00 # Ow SPCE + 715 236 7 0.424 -1.139912e+01 3.352810e+00 -8.900387e+00 # Hw SPCE + 716 237 7 0.424 -4.833647e+00 -8.879930e-01 7.773738e+00 # Hw SPCE + 717 237 8 -0.848 -5.215014e+00 -1.774173e+00 8.036880e+00 # Ow SPCE + 718 237 7 0.424 -6.052155e+00 -1.633106e+00 8.565363e+00 # Hw SPCE + 719 238 7 0.424 -8.591356e+00 -5.397724e+00 -9.079272e+00 # Hw SPCE + 720 238 8 -0.848 -8.007226e+00 -6.057884e+00 -9.551481e+00 # Ow SPCE + 721 238 7 0.424 -8.511519e+00 -6.910328e+00 -9.689421e+00 # Hw SPCE + 722 239 7 0.424 7.929206e+00 2.361919e+00 -6.104653e+00 # Hw SPCE + 723 239 8 -0.848 7.123853e+00 2.739272e+00 -6.561831e+00 # Ow SPCE + 724 239 7 0.424 6.353951e+00 2.752421e+00 -5.923804e+00 # Hw SPCE + 725 240 7 0.424 5.683737e+00 -1.139606e+01 1.331439e+00 # Hw SPCE + 726 240 8 -0.848 6.591649e+00 -1.138898e+01 1.750540e+00 # Ow SPCE + 727 240 7 0.424 6.510368e+00 -1.114884e+01 2.717869e+00 # Hw SPCE + 728 241 7 0.424 5.523064e+00 3.271186e+00 7.129502e+00 # Hw SPCE + 729 241 8 -0.848 5.618197e+00 2.321380e+00 6.831475e+00 # Ow SPCE + 730 241 7 0.424 4.714257e+00 1.897348e+00 6.775910e+00 # Hw SPCE + 731 242 7 0.424 -6.048632e+00 -1.043369e+01 9.376400e-01 # Hw SPCE + 732 242 8 -0.848 -5.904429e+00 -1.138045e+01 6.498130e-01 # Ow SPCE + 733 242 7 0.424 -5.661160e+00 -1.140064e+01 -3.199360e-01 # Hw SPCE + 734 243 7 0.424 -1.093691e+01 -2.490901e+00 1.140056e+01 # Hw SPCE + 735 243 8 -0.848 -1.140171e+01 -3.376317e+00 1.140003e+01 # Ow SPCE + 736 243 7 0.424 -1.072185e+01 -4.109650e+00 1.139554e+01 # Hw SPCE + 737 244 7 0.424 -7.248700e-01 -1.856490e+00 1.128969e+01 # Hw SPCE + 738 244 8 -0.848 -8.247480e-01 -8.660470e-01 1.138481e+01 # Ow SPCE + 739 244 7 0.424 -1.796110e+00 -6.289300e-01 1.140000e+01 # Hw SPCE + 740 245 7 0.424 1.630825e+00 -1.071310e+01 1.106892e+01 # Hw SPCE + 741 245 8 -0.848 2.314696e+00 -1.140231e+01 1.130833e+01 # Ow SPCE + 742 245 7 0.424 3.137748e+00 -1.126026e+01 1.075841e+01 # Hw SPCE + 743 246 7 0.424 1.140308e+01 7.257690e+00 2.264905e+00 # Hw SPCE + 744 246 8 -0.848 1.113301e+01 8.204569e+00 2.090312e+00 # Ow SPCE + 745 246 7 0.424 1.141275e+01 8.778308e+00 2.860097e+00 # Hw SPCE + 746 247 7 0.424 2.289179e+00 6.703586e+00 6.864875e+00 # Hw SPCE + 747 247 8 -0.848 1.379882e+00 6.751204e+00 6.451460e+00 # Ow SPCE + 748 247 7 0.424 7.965710e-01 7.352558e+00 6.997464e+00 # Hw SPCE + 749 248 7 0.424 8.661101e+00 -9.112223e+00 -3.273145e+00 # Hw SPCE + 750 248 8 -0.848 8.953095e+00 -8.482397e+00 -3.992908e+00 # Ow SPCE + 751 248 7 0.424 9.661501e+00 -8.917080e+00 -4.548976e+00 # Hw SPCE + 752 249 7 0.424 5.426874e+00 -1.102154e+00 -1.121024e+01 # Hw SPCE + 753 249 8 -0.848 4.464239e+00 -1.355972e+00 -1.130464e+01 # Ow SPCE + 754 249 7 0.424 4.389825e+00 -2.347561e+00 -1.141053e+01 # Hw SPCE + 755 250 7 0.424 1.043323e+01 -5.342604e+00 7.966823e+00 # Hw SPCE + 756 250 8 -0.848 1.117958e+01 -4.930067e+00 7.444542e+00 # Ow SPCE + 757 250 7 0.424 1.140126e+01 -4.034571e+00 7.830473e+00 # Hw SPCE + 758 251 7 0.424 -4.827037e+00 -2.525252e+00 -6.539024e+00 # Hw SPCE + 759 251 8 -0.848 -5.101215e+00 -3.350505e+00 -6.045280e+00 # Ow SPCE + 760 251 7 0.424 -4.466667e+00 -4.093197e+00 -6.259187e+00 # Hw SPCE + 761 252 7 0.424 4.193793e+00 1.140261e+01 -1.187685e+00 # Hw SPCE + 762 252 8 -0.848 4.810347e+00 1.100314e+01 -1.866128e+00 # Ow SPCE + 763 252 7 0.424 5.725200e+00 1.139119e+01 -1.754509e+00 # Hw SPCE + 764 253 7 0.424 8.932037e+00 -4.806532e+00 1.880065e+00 # Hw SPCE + 765 253 8 -0.848 8.383239e+00 -3.981983e+00 1.742439e+00 # Ow SPCE + 766 253 7 0.424 8.988080e+00 -3.192172e+00 1.640635e+00 # Hw SPCE + 767 254 7 0.424 7.854156e+00 -3.136794e+00 -1.136673e+01 # Hw SPCE + 768 254 8 -0.848 7.327773e+00 -3.987024e+00 -1.137227e+01 # Ow SPCE + 769 254 7 0.424 7.952025e+00 -4.765072e+00 -1.144263e+01 # Hw SPCE + 770 255 7 0.424 -7.418407e+00 5.613226e+00 5.066635e+00 # Hw SPCE + 771 255 8 -0.848 -6.635481e+00 5.010818e+00 4.911292e+00 # Ow SPCE + 772 255 7 0.424 -6.335725e+00 4.622400e+00 5.782658e+00 # Hw SPCE + 773 256 7 0.424 5.440648e+00 1.140137e+01 1.139892e+01 # Hw SPCE + 774 256 8 -0.848 4.450316e+00 1.128238e+01 1.132762e+01 # Ow SPCE + 775 256 7 0.424 4.225039e+00 1.031100e+01 1.140293e+01 # Hw SPCE + 776 257 7 0.424 -4.792862e+00 4.593260e-01 1.045338e+01 # Hw SPCE + 777 257 8 -0.848 -5.023943e+00 1.824520e-01 1.138609e+01 # Ow SPCE + 778 257 7 0.424 -5.591795e+00 -6.402180e-01 1.135855e+01 # Hw SPCE + 779 258 7 0.424 6.410074e+00 -5.199087e+00 -6.571951e+00 # Hw SPCE + 780 258 8 -0.848 5.619528e+00 -4.655607e+00 -6.289695e+00 # Ow SPCE + 781 258 7 0.424 4.865246e+00 -5.265602e+00 -6.046870e+00 # Hw SPCE + 782 259 7 0.424 -6.901040e-01 6.196203e+00 -1.235451e+00 # Hw SPCE + 783 259 8 -0.848 -2.455600e-02 6.115239e+00 -4.935000e-01 # Ow SPCE + 784 259 7 0.424 -3.825080e-01 6.563286e+00 3.257220e-01 # Hw SPCE + 785 260 7 0.424 -5.240525e+00 3.394820e-01 4.185936e+00 # Hw SPCE + 786 260 8 -0.848 -6.139458e+00 1.891700e-02 3.887342e+00 # Ow SPCE + 787 260 7 0.424 -6.028475e+00 -7.740040e-01 3.288210e+00 # Hw SPCE + 788 261 7 0.424 -3.467180e+00 -2.083763e+00 1.755427e+00 # Hw SPCE + 789 261 8 -0.848 -3.041511e+00 -1.190426e+00 1.899495e+00 # Ow SPCE + 790 261 7 0.424 -2.188862e+00 -1.305780e+00 2.409085e+00 # Hw SPCE + 791 262 7 0.424 1.057664e+01 -1.041172e+01 8.460650e-01 # Hw SPCE + 792 262 8 -0.848 1.014518e+01 -1.131375e+01 8.600240e-01 # Ow SPCE + 793 262 7 0.424 9.262750e+00 -1.126843e+01 3.917610e-01 # Hw SPCE + 794 263 7 0.424 -1.713768e+00 -5.104710e+00 -1.141219e+01 # Hw SPCE + 795 263 8 -0.848 -7.870310e-01 -5.239178e+00 -1.106137e+01 # Ow SPCE + 796 263 7 0.424 -4.550090e-01 -6.142064e+00 -1.133442e+01 # Hw SPCE + 797 264 7 0.424 3.730852e+00 -5.732898e+00 -2.926063e+00 # Hw SPCE + 798 264 8 -0.848 3.295772e+00 -6.172343e+00 -2.140191e+00 # Ow SPCE + 799 264 7 0.424 3.390275e+00 -7.164768e+00 -2.218685e+00 # Hw SPCE + 800 265 7 0.424 8.308976e+00 7.772645e+00 -2.994055e+00 # Hw SPCE + 801 265 8 -0.848 7.362642e+00 8.070736e+00 -3.118934e+00 # Ow SPCE + 802 265 7 0.424 6.973175e+00 8.323512e+00 -2.233260e+00 # Hw SPCE + 803 266 7 0.424 4.741161e+00 -8.487520e+00 -6.665563e+00 # Hw SPCE + 804 266 8 -0.848 5.661829e+00 -8.099885e+00 -6.619629e+00 # Ow SPCE + 805 266 7 0.424 6.328762e+00 -8.791066e+00 -6.897960e+00 # Hw SPCE + 806 267 7 0.424 1.139715e+01 -3.382200e-02 8.768628e+00 # Hw SPCE + 807 267 8 -0.848 1.131997e+01 -5.352450e-01 9.630382e+00 # Ow SPCE + 808 267 7 0.424 1.140552e+01 -1.515883e+00 9.454230e+00 # Hw SPCE + 809 268 7 0.424 3.899079e+00 6.639875e+00 -8.479916e+00 # Hw SPCE + 810 268 8 -0.848 3.260633e+00 7.402130e+00 -8.373360e+00 # Ow SPCE + 811 268 7 0.424 3.770784e+00 8.261373e+00 -8.335317e+00 # Hw SPCE + 812 269 7 0.424 1.121301e+01 -7.736022e+00 1.049824e+01 # Hw SPCE + 813 269 8 -0.848 1.140066e+01 -7.720531e+00 9.516129e+00 # Ow SPCE + 814 269 7 0.424 1.137360e+01 -8.653373e+00 9.156861e+00 # Hw SPCE + 815 270 7 0.424 1.139911e+01 8.419981e+00 5.917345e+00 # Hw SPCE + 816 270 8 -0.848 1.140146e+01 7.428326e+00 6.046243e+00 # Ow SPCE + 817 270 7 0.424 1.102421e+01 6.985583e+00 5.232817e+00 # Hw SPCE + 818 271 7 0.424 3.537685e+00 -7.395864e+00 9.979270e+00 # Hw SPCE + 819 271 8 -0.848 3.401061e+00 -8.215064e+00 1.053627e+01 # Ow SPCE + 820 271 7 0.424 2.965932e+00 -7.961887e+00 1.140031e+01 # Hw SPCE + 821 272 7 0.424 -4.714696e+00 1.522778e+00 -1.786258e+00 # Hw SPCE + 822 272 8 -0.848 -3.978060e+00 1.382167e+00 -1.124748e+00 # Ow SPCE + 823 272 7 0.424 -4.064275e+00 4.726090e-01 -7.182120e-01 # Hw SPCE + 824 273 7 0.424 4.764277e+00 7.500250e+00 1.712658e+00 # Hw SPCE + 825 273 8 -0.848 3.793898e+00 7.703178e+00 1.843751e+00 # Ow SPCE + 826 273 7 0.424 3.314200e+00 6.871391e+00 2.123072e+00 # Hw SPCE + 827 274 7 0.424 1.672581e+00 -4.870612e+00 4.517367e+00 # Hw SPCE + 828 274 8 -0.848 1.322657e+00 -4.133127e+00 5.095007e+00 # Ow SPCE + 829 274 7 0.424 1.761886e+00 -4.175632e+00 5.992376e+00 # Hw SPCE + 830 275 7 0.424 -2.749099e+00 -1.125783e+01 -1.025336e+00 # Hw SPCE + 831 275 8 -0.848 -3.046347e+00 -1.076287e+01 -1.841829e+00 # Ow SPCE + 832 275 7 0.424 -3.476815e+00 -1.140100e+01 -2.480175e+00 # Hw SPCE + 833 276 7 0.424 -1.862940e+00 6.930635e+00 1.140265e+01 # Hw SPCE + 834 276 8 -0.848 -1.861225e+00 7.909974e+00 1.120044e+01 # Ow SPCE + 835 276 7 0.424 -1.368361e+00 8.072976e+00 1.034573e+01 # Hw SPCE + 836 277 7 0.424 3.838370e-01 -2.205209e+00 -1.140139e+01 # Hw SPCE + 837 277 8 -0.848 4.148680e-01 -2.364229e+00 -1.041461e+01 # Ow SPCE + 838 277 7 0.424 1.293546e+00 -2.051318e+00 -1.005404e+01 # Hw SPCE + 839 278 7 0.424 4.708055e+00 -1.107771e+01 -8.416902e+00 # Hw SPCE + 840 278 8 -0.848 4.922665e+00 -1.137479e+01 -7.486481e+00 # Ow SPCE + 841 278 7 0.424 4.083806e+00 -1.139970e+01 -6.942704e+00 # Hw SPCE + 842 279 7 0.424 7.610176e+00 4.216351e+00 5.193014e+00 # Hw SPCE + 843 279 8 -0.848 8.499589e+00 4.321884e+00 5.637769e+00 # Ow SPCE + 844 279 7 0.424 8.641123e+00 5.282680e+00 5.876180e+00 # Hw SPCE + 845 280 7 0.424 6.588021e+00 2.929957e+00 2.349317e+00 # Hw SPCE + 846 280 8 -0.848 7.113261e+00 2.309168e+00 2.931334e+00 # Ow SPCE + 847 280 7 0.424 6.496019e+00 1.846891e+00 3.567976e+00 # Hw SPCE + 848 281 7 0.424 3.534609e+00 -4.761906e+00 1.141501e+01 # Hw SPCE + 849 281 8 -0.848 2.586498e+00 -4.445745e+00 1.138144e+01 # Ow SPCE + 850 281 7 0.424 2.569274e+00 -3.446349e+00 1.135126e+01 # Hw SPCE + 851 282 7 0.424 -5.054462e+00 -3.248816e+00 5.206651e+00 # Hw SPCE + 852 282 8 -0.848 -4.125962e+00 -3.326612e+00 4.843561e+00 # Ow SPCE + 853 282 7 0.424 -3.645461e+00 -2.458538e+00 4.968321e+00 # Hw SPCE + 854 283 7 0.424 1.143637e+01 -8.271968e+00 -1.124978e+00 # Hw SPCE + 855 283 8 -0.848 1.132836e+01 -8.383929e+00 -2.112804e+00 # Ow SPCE + 856 283 7 0.424 1.139400e+01 -7.491196e+00 -2.558584e+00 # Hw SPCE + 857 284 7 0.424 -1.140662e+01 -3.834607e+00 8.436000e+00 # Hw SPCE + 858 284 8 -0.848 -1.082678e+01 -4.649259e+00 8.447637e+00 # Ow SPCE + 859 284 7 0.424 -1.140085e+01 -5.466216e+00 8.502655e+00 # Hw SPCE + 860 285 7 0.424 -4.957126e+00 -4.890335e+00 7.839485e+00 # Hw SPCE + 861 285 8 -0.848 -5.591981e+00 -5.587103e+00 8.173359e+00 # Ow SPCE + 862 285 7 0.424 -6.026115e+00 -5.266511e+00 9.015230e+00 # Hw SPCE + 863 286 7 0.424 -3.210296e+00 -1.102958e+01 1.138664e+01 # Hw SPCE + 864 286 8 -0.848 -2.282787e+00 -1.140251e+01 1.141200e+01 # Ow SPCE + 865 286 7 0.424 -1.897747e+00 -1.140142e+01 1.048910e+01 # Hw SPCE + 866 287 7 0.424 -2.335420e+00 -9.386650e-01 -1.138731e+01 # Hw SPCE + 867 287 8 -0.848 -2.952933e+00 -1.521880e-01 -1.139878e+01 # Ow SPCE + 868 287 7 0.424 -2.417201e+00 6.921860e-01 -1.140350e+01 # Hw SPCE + 869 288 7 0.424 -4.754293e+00 2.683467e+00 8.419142e+00 # Hw SPCE + 870 288 8 -0.848 -4.659221e+00 3.647833e+00 8.172241e+00 # Ow SPCE + 871 288 7 0.424 -3.980844e+00 4.078908e+00 8.767202e+00 # Hw SPCE + 872 289 7 0.424 -3.390273e+00 -6.319922e+00 -3.157590e+00 # Hw SPCE + 873 289 8 -0.848 -3.810022e+00 -5.627264e+00 -3.744136e+00 # Ow SPCE + 874 289 7 0.424 -4.792387e+00 -5.800639e+00 -3.814133e+00 # Hw SPCE + 875 290 7 0.424 -1.048564e+01 7.396450e-01 -5.837584e+00 # Hw SPCE + 876 290 8 -0.848 -1.139822e+01 1.145721e+00 -5.789679e+00 # Ow SPCE + 877 290 7 0.424 -1.137760e+01 2.060483e+00 -6.193146e+00 # Hw SPCE + 878 291 7 0.424 1.140006e+01 4.886800e-02 5.684340e+00 # Hw SPCE + 879 291 8 -0.848 1.127965e+01 7.213160e-01 4.954055e+00 # Ow SPCE + 880 291 7 0.424 1.139588e+01 1.642122e+00 5.326355e+00 # Hw SPCE + 881 292 7 0.424 7.693375e+00 -8.291726e+00 1.140009e+01 # Hw SPCE + 882 292 8 -0.848 6.694755e+00 -8.239204e+00 1.140007e+01 # Ow SPCE + 883 292 7 0.424 6.411420e+00 -7.280183e+00 1.140005e+01 # Hw SPCE + 884 293 7 0.424 6.850360e+00 1.140645e+01 3.955226e+00 # Hw SPCE + 885 293 8 -0.848 6.045836e+00 1.081836e+01 4.038271e+00 # Ow SPCE + 886 293 7 0.424 5.219635e+00 1.138174e+01 4.037380e+00 # Hw SPCE + 887 294 7 0.424 1.431440e+00 -6.105767e+00 -8.635102e+00 # Hw SPCE + 888 294 8 -0.848 2.375797e+00 -5.834873e+00 -8.448535e+00 # Ow SPCE + 889 294 7 0.424 2.814841e+00 -6.528391e+00 -7.877332e+00 # Hw SPCE + 890 295 7 0.424 -5.738658e+00 -8.940900e+00 6.508251e+00 # Hw SPCE + 891 295 8 -0.848 -5.493203e+00 -9.743480e+00 7.051957e+00 # Ow SPCE + 892 295 7 0.424 -4.599226e+00 -1.008328e+01 6.759823e+00 # Hw SPCE + 893 296 7 0.424 -2.955721e+00 2.740070e+00 1.124832e+01 # Hw SPCE + 894 296 8 -0.848 -2.012948e+00 3.036792e+00 1.140042e+01 # Ow SPCE + 895 296 7 0.424 -1.887656e+00 3.954838e+00 1.102426e+01 # Hw SPCE + 896 297 7 0.424 -1.047357e+01 -1.100750e+01 -5.458060e+00 # Hw SPCE + 897 297 8 -0.848 -1.131423e+01 -1.129778e+01 -5.000863e+00 # Ow SPCE + 898 297 7 0.424 -1.114162e+01 -1.140349e+01 -4.021561e+00 # Hw SPCE + 899 298 7 0.424 -1.006179e+01 -4.022479e+00 2.059204e+00 # Hw SPCE + 900 298 8 -0.848 -9.079895e+00 -4.091704e+00 2.235555e+00 # Ow SPCE + 901 298 7 0.424 -8.864435e+00 -5.010915e+00 2.565143e+00 # Hw SPCE + 902 299 7 0.424 -2.699562e+00 1.676409e+00 5.842658e+00 # Hw SPCE + 903 299 8 -0.848 -2.898233e+00 2.651788e+00 5.938387e+00 # Ow SPCE + 904 299 7 0.424 -3.716761e+00 2.878593e+00 5.410588e+00 # Hw SPCE + 905 300 7 0.424 1.092921e+01 -8.738343e+00 -7.261444e+00 # Hw SPCE + 906 300 8 -0.848 1.146488e+01 -7.980917e+00 -7.634750e+00 # Ow SPCE + 907 300 7 0.424 1.094234e+01 -7.527017e+00 -8.356497e+00 # Hw SPCE + 908 301 7 0.424 8.773770e+00 9.233553e+00 4.715591e+00 # Hw SPCE + 909 301 8 -0.848 8.199146e+00 8.729215e+00 4.071038e+00 # Ow SPCE + 910 301 7 0.424 8.434870e+00 8.994559e+00 3.136144e+00 # Hw SPCE + 911 302 7 0.424 1.138245e+01 -3.167450e+00 4.848743e+00 # Hw SPCE + 912 302 8 -0.848 1.112542e+01 -4.005603e+00 4.367665e+00 # Ow SPCE + 913 302 7 0.424 1.138521e+01 -3.930365e+00 3.404936e+00 # Hw SPCE + 914 303 7 0.424 1.608743e+00 4.432890e+00 1.746011e+00 # Hw SPCE + 915 303 8 -0.848 7.541940e-01 3.919953e+00 1.664514e+00 # Ow SPCE + 916 303 7 0.424 7.928670e-01 3.334354e+00 8.548370e-01 # Hw SPCE + 917 304 7 0.424 -8.774607e+00 1.416540e-01 -3.402046e+00 # Hw SPCE + 918 304 8 -0.848 -8.647904e+00 1.131868e+00 -3.343548e+00 # Ow SPCE + 919 304 7 0.424 -7.749243e+00 1.330378e+00 -2.952393e+00 # Hw SPCE + 920 305 7 0.424 -7.317969e+00 4.735334e+00 -5.325045e+00 # Hw SPCE + 921 305 8 -0.848 -7.610054e+00 3.779982e+00 -5.280438e+00 # Ow SPCE + 922 305 7 0.424 -8.606580e+00 3.739154e+00 -5.207859e+00 # Hw SPCE + 923 306 7 0.424 -8.072209e+00 -8.722098e+00 -3.617202e+00 # Hw SPCE + 924 306 8 -0.848 -8.314055e+00 -7.752236e+00 -3.587543e+00 # Ow SPCE + 925 306 7 0.424 -7.491741e+00 -7.208659e+00 -3.419251e+00 # Hw SPCE + 926 307 7 0.424 1.010206e+00 7.118780e+00 -1.082385e+01 # Hw SPCE + 927 307 8 -0.848 9.341820e-01 8.028830e+00 -1.123131e+01 # Ow SPCE + 928 307 7 0.424 1.848912e+00 8.395227e+00 -1.140167e+01 # Hw SPCE + 929 308 7 0.424 7.426990e+00 5.477848e+00 8.612493e+00 # Hw SPCE + 930 308 8 -0.848 7.617070e+00 4.530299e+00 8.869437e+00 # Ow SPCE + 931 308 7 0.424 8.585985e+00 4.332581e+00 8.720742e+00 # Hw SPCE + 932 309 7 0.424 -1.379617e+00 8.376476e+00 -3.754854e+00 # Hw SPCE + 933 309 8 -0.848 -5.219460e-01 8.630737e+00 -3.307917e+00 # Ow SPCE + 934 309 7 0.424 -7.140540e-01 8.972790e+00 -2.388084e+00 # Hw SPCE + 935 310 7 0.424 4.311280e+00 1.129372e+01 -7.821470e+00 # Hw SPCE + 936 310 8 -0.848 5.304060e+00 1.140013e+01 -7.876812e+00 # Ow SPCE + 937 310 7 0.424 5.731799e+00 1.049983e+01 -7.957473e+00 # Hw SPCE + 938 311 7 0.424 9.454359e+00 -6.328562e+00 -6.049946e+00 # Hw SPCE + 939 311 8 -0.848 1.030003e+01 -5.809344e+00 -5.926454e+00 # Ow SPCE + 940 311 7 0.424 1.087442e+01 -6.264715e+00 -5.246226e+00 # Hw SPCE + 941 312 7 0.424 6.183776e+00 -5.373044e+00 -7.441550e-01 # Hw SPCE + 942 312 8 -0.848 6.846197e+00 -4.637869e+00 -8.880870e-01 # Ow SPCE + 943 312 7 0.424 6.361625e+00 -3.771441e+00 -1.008468e+00 # Hw SPCE + 944 313 7 0.424 -9.850761e+00 -1.399569e+00 3.597855e+00 # Hw SPCE + 945 313 8 -0.848 -9.034599e+00 -1.084468e+00 3.113510e+00 # Ow SPCE + 946 313 7 0.424 -9.138658e+00 -1.180030e-01 2.878742e+00 # Hw SPCE + 947 314 7 0.424 7.683187e+00 8.023653e+00 1.137583e+01 # Hw SPCE + 948 314 8 -0.848 6.914532e+00 8.392697e+00 1.085335e+01 # Ow SPCE + 949 314 7 0.424 7.028280e+00 8.164006e+00 9.886524e+00 # Hw SPCE + 950 315 7 0.424 6.912320e+00 7.852289e+00 6.695428e+00 # Hw SPCE + 951 315 8 -0.848 6.198144e+00 7.187200e+00 6.477234e+00 # Ow SPCE + 952 315 7 0.424 6.209123e+00 6.996267e+00 5.495693e+00 # Hw SPCE + 953 316 7 0.424 -5.475105e+00 -9.029975e+00 -2.148667e+00 # Hw SPCE + 954 316 8 -0.848 -5.237358e+00 -8.172905e+00 -1.691603e+00 # Ow SPCE + 955 316 7 0.424 -4.773004e+00 -8.372918e+00 -8.288350e-01 # Hw SPCE + 956 317 7 0.424 -5.584788e+00 -4.688362e+00 -1.143711e+00 # Hw SPCE + 957 317 8 -0.848 -4.610820e+00 -4.648094e+00 -9.206300e-01 # Ow SPCE + 958 317 7 0.424 -4.311866e+00 -3.693973e+00 -9.039530e-01 # Hw SPCE + 959 318 7 0.424 4.238995e+00 6.249600e-01 -9.064319e+00 # Hw SPCE + 960 318 8 -0.848 4.832481e+00 1.424594e+00 -8.972890e+00 # Ow SPCE + 961 318 7 0.424 5.784171e+00 1.126610e+00 -8.898781e+00 # Hw SPCE + 962 319 7 0.424 5.067138e+00 -7.631930e+00 -9.522211e+00 # Hw SPCE + 963 319 8 -0.848 5.102639e+00 -6.725575e+00 -9.943233e+00 # Ow SPCE + 964 319 7 0.424 5.428211e+00 -6.059052e+00 -9.272598e+00 # Hw SPCE + 965 320 7 0.424 3.411368e+00 -5.771390e-01 5.520753e+00 # Hw SPCE + 966 320 8 -0.848 2.640116e+00 -1.209424e+00 5.594146e+00 # Ow SPCE + 967 320 7 0.424 1.798943e+00 -7.421160e-01 5.322023e+00 # Hw SPCE + 968 321 7 0.424 2.692476e+00 8.805874e+00 -1.192345e+00 # Hw SPCE + 969 321 8 -0.848 1.816216e+00 8.454750e+00 -8.623750e-01 # Ow SPCE + 970 321 7 0.424 1.415891e+00 9.108234e+00 -2.199590e-01 # Hw SPCE + 971 322 7 0.424 -6.839938e+00 -5.915797e+00 -6.046419e+00 # Hw SPCE + 972 322 8 -0.848 -7.775089e+00 -6.166105e+00 -6.297096e+00 # Ow SPCE + 973 322 7 0.424 -7.791139e+00 -7.111374e+00 -6.622992e+00 # Hw SPCE + 974 323 7 0.424 -7.850996e+00 4.856511e+00 -2.375345e+00 # Hw SPCE + 975 323 8 -0.848 -7.022589e+00 4.301005e+00 -2.303541e+00 # Ow SPCE + 976 323 7 0.424 -6.970325e+00 3.896973e+00 -1.390291e+00 # Hw SPCE + 977 324 7 0.424 -4.995510e-01 9.031173e+00 2.309447e+00 # Hw SPCE + 978 324 8 -0.848 2.574150e-01 8.856996e+00 2.939261e+00 # Ow SPCE + 979 324 7 0.424 3.257380e-01 7.874892e+00 3.114766e+00 # Hw SPCE + 980 325 7 0.424 -5.704083e+00 -6.190855e+00 5.216556e+00 # Hw SPCE + 981 325 8 -0.848 -4.732007e+00 -6.425448e+00 5.222492e+00 # Ow SPCE + 982 325 7 0.424 -4.541496e+00 -7.075459e+00 4.486836e+00 # Hw SPCE + 983 326 7 0.424 1.432295e+00 1.140161e+01 1.130171e+01 # Hw SPCE + 984 326 8 -0.848 4.351620e-01 1.139119e+01 1.122677e+01 # Ow SPCE + 985 326 7 0.424 9.722500e-02 1.046687e+01 1.140407e+01 # Hw SPCE + 986 327 7 0.424 -6.409939e+00 2.841223e+00 1.129545e+01 # Hw SPCE + 987 327 8 -0.848 -6.908388e+00 3.702576e+00 1.139353e+01 # Ow SPCE + 988 327 7 0.424 -7.891500e+00 3.519739e+00 1.140137e+01 # Hw SPCE + 989 328 7 0.424 -9.549911e+00 2.775207e+00 3.432940e-01 # Hw SPCE + 990 328 8 -0.848 -9.917439e+00 1.904378e+00 6.697590e-01 # Ow SPCE + 991 328 7 0.424 -1.079249e+01 2.062443e+00 1.127244e+00 # Hw SPCE + 992 329 7 0.424 9.125509e+00 -1.558619e+00 1.140124e+01 # Hw SPCE + 993 329 8 -0.848 8.475417e+00 -7.987630e-01 1.140157e+01 # Ow SPCE + 994 329 7 0.424 8.975136e+00 6.742300e-02 1.139996e+01 # Hw SPCE + 995 330 7 0.424 1.140683e+01 5.096285e+00 8.069098e+00 # Hw SPCE + 996 330 8 -0.848 1.137155e+01 4.210612e+00 7.606131e+00 # Ow SPCE + 997 330 7 0.424 1.139878e+01 4.350576e+00 6.616349e+00 # Hw SPCE + 998 331 7 0.424 -1.140536e+01 4.272576e+00 1.138480e+01 # Hw SPCE + 999 331 8 -0.848 -1.083400e+01 3.661020e+00 1.083750e+01 # Ow SPCE + 1000 331 7 0.424 -1.141055e+01 3.142261e+00 1.020625e+01 # Hw SPCE + 1001 332 7 0.424 2.138866e+00 -4.636245e+00 -1.134554e+01 # Hw SPCE + 1002 332 8 -0.848 2.899515e+00 -5.283435e+00 -1.139612e+01 # Ow SPCE + 1003 332 7 0.424 2.541857e+00 -6.216999e+00 -1.141930e+01 # Hw SPCE + 1004 333 7 0.424 -7.976182e+00 -3.504389e+00 7.225288e+00 # Hw SPCE + 1005 333 8 -0.848 -8.007417e+00 -3.319096e+00 6.243101e+00 # Ow SPCE + 1006 333 7 0.424 -7.858561e+00 -4.169558e+00 5.738566e+00 # Hw SPCE + 1007 334 7 0.424 -1.140111e+01 -8.668803e+00 1.112555e+01 # Hw SPCE + 1008 334 8 -0.848 -1.079858e+01 -7.881809e+00 1.125818e+01 # Ow SPCE + 1009 334 7 0.424 -1.133939e+01 -7.040898e+00 1.123842e+01 # Hw SPCE + 1010 335 7 0.424 1.140572e+01 1.093268e+01 9.743255e+00 # Hw SPCE + 1011 335 8 -0.848 1.139217e+01 1.033496e+01 1.054484e+01 # Ow SPCE + 1012 335 7 0.424 1.140346e+01 1.089131e+01 1.137571e+01 # Hw SPCE + 1013 336 7 0.424 5.727271e+00 -3.044354e+00 -8.817674e+00 # Hw SPCE + 1014 336 8 -0.848 4.846823e+00 -2.722241e+00 -8.469744e+00 # Ow SPCE + 1015 336 7 0.424 4.151545e+00 -3.424975e+00 -8.620587e+00 # Hw SPCE + 1016 337 7 0.424 -4.494529e+00 -6.745850e-01 -8.878733e+00 # Hw SPCE + 1017 337 8 -0.848 -4.762830e+00 2.659450e-01 -8.670364e+00 # Ow SPCE + 1018 337 7 0.424 -4.311740e+00 5.625280e-01 -7.828607e+00 # Hw SPCE + 1019 338 7 0.424 1.109452e+01 -1.143153e+01 -1.057877e+01 # Hw SPCE + 1020 338 8 -0.848 1.144152e+01 -1.101840e+01 -1.142074e+01 # Ow SPCE + 1021 338 7 0.424 1.128000e+01 -1.003177e+01 -1.139907e+01 # Hw SPCE + 1022 339 7 0.424 -5.939133e+00 -7.100578e+00 1.138740e+01 # Hw SPCE + 1023 339 8 -0.848 -4.946706e+00 -6.977828e+00 1.139204e+01 # Ow SPCE + 1024 339 7 0.424 -4.500180e+00 -7.872598e+00 1.139246e+01 # Hw SPCE + 1025 340 7 0.424 4.901318e+00 -9.954390e+00 -1.141785e+01 # Hw SPCE + 1026 340 8 -0.848 4.734940e+00 -1.094044e+01 -1.141342e+01 # Ow SPCE + 1027 340 7 0.424 5.609152e+00 -1.142595e+01 -1.140745e+01 # Hw SPCE + 1028 341 7 0.424 8.645495e+00 9.992272e+00 -9.645612e+00 # Hw SPCE + 1029 341 8 -0.848 8.348791e+00 9.067093e+00 -9.408948e+00 # Ow SPCE + 1030 341 7 0.424 7.652237e+00 8.763864e+00 -1.005923e+01 # Hw SPCE + 1031 342 7 0.424 -8.535414e+00 -1.139997e+01 -2.349888e+00 # Hw SPCE + 1032 342 8 -0.848 -8.460360e+00 -1.083758e+01 -1.526432e+00 # Ow SPCE + 1033 342 7 0.424 -8.634073e+00 -1.140266e+01 -7.198930e-01 # Hw SPCE + 1034 343 7 0.424 1.140369e+01 -2.493969e+00 -6.266498e+00 # Hw SPCE + 1035 343 8 -0.848 1.136408e+01 -2.137162e+00 -7.199836e+00 # Ow SPCE + 1036 343 7 0.424 1.141430e+01 -1.138677e+00 -7.177374e+00 # Hw SPCE + 1037 344 7 0.424 1.140278e+01 -3.920090e+00 -3.452819e+00 # Hw SPCE + 1038 344 8 -0.848 1.095880e+01 -3.146518e+00 -3.000636e+00 # Ow SPCE + 1039 344 7 0.424 1.141001e+01 -2.296959e+00 -3.273883e+00 # Hw SPCE + 1040 345 7 0.424 5.433106e+00 -2.904278e+00 -3.861121e+00 # Hw SPCE + 1041 345 8 -0.848 4.518072e+00 -2.763881e+00 -4.239278e+00 # Ow SPCE + 1042 345 7 0.424 4.017509e+00 -2.113448e+00 -3.667987e+00 # Hw SPCE + 1043 346 7 0.424 2.439068e+00 1.634801e+00 3.117307e+00 # Hw SPCE + 1044 346 8 -0.848 3.335346e+00 1.636277e+00 2.673818e+00 # Ow SPCE + 1045 346 7 0.424 3.519737e+00 7.306690e-01 2.291883e+00 # Hw SPCE + 1046 347 7 0.424 1.019880e+01 1.138168e+01 1.388952e+00 # Hw SPCE + 1047 347 8 -0.848 1.118206e+01 1.128757e+01 1.232880e+00 # Ow SPCE + 1048 347 7 0.424 1.137491e+01 1.138068e+01 2.560800e-01 # Hw SPCE + 1049 348 7 0.424 -2.868685e+00 2.370345e+00 -4.730381e+00 # Hw SPCE + 1050 348 8 -0.848 -3.262546e+00 2.386979e+00 -5.649400e+00 # Ow SPCE + 1051 348 7 0.424 -2.575479e+00 2.709062e+00 -6.300708e+00 # Hw SPCE + 1052 349 7 0.424 -1.139800e+01 -3.733391e+00 -7.578013e+00 # Hw SPCE + 1053 349 8 -0.848 -1.141349e+01 -4.659823e+00 -7.201871e+00 # Ow SPCE + 1054 349 7 0.424 -1.051166e+01 -4.884942e+00 -6.833066e+00 # Hw SPCE + 1055 350 7 0.424 1.017000e-02 8.512430e-01 -5.474616e+00 # Hw SPCE + 1056 350 8 -0.848 8.017330e-01 1.456860e+00 -5.393032e+00 # Ow SPCE + 1057 350 7 0.424 4.919770e-01 2.383237e+00 -5.178846e+00 # Hw SPCE + 1058 351 7 0.424 2.176588e+00 1.140173e+01 -1.048294e+01 # Hw SPCE + 1059 351 8 -0.848 1.279981e+00 1.107658e+01 -1.018232e+01 # Ow SPCE + 1060 351 7 0.424 1.384556e+00 1.053326e+01 -9.349332e+00 # Hw SPCE + 1061 352 7 0.424 3.987510e-01 -6.879172e+00 -2.447579e+00 # Hw SPCE + 1062 352 8 -0.848 -1.671340e-01 -6.069918e+00 -2.605320e+00 # Ow SPCE + 1063 352 7 0.424 2.919480e-01 -5.264109e+00 -2.231267e+00 # Hw SPCE + 1064 353 7 0.424 8.807161e+00 -5.562229e+00 5.462933e+00 # Hw SPCE + 1065 353 8 -0.848 7.822498e+00 -5.462782e+00 5.319585e+00 # Ow SPCE + 1066 353 7 0.424 7.657037e+00 -4.793422e+00 4.595306e+00 # Hw SPCE + 1067 354 7 0.424 -1.007086e+01 8.283920e+00 -3.301073e+00 # Hw SPCE + 1068 354 8 -0.848 -9.107346e+00 8.330730e+00 -3.564613e+00 # Ow SPCE + 1069 354 7 0.424 -8.814505e+00 7.441728e+00 -3.916635e+00 # Hw SPCE + 1070 355 7 0.424 6.541665e+00 1.140185e+01 6.938933e+00 # Hw SPCE + 1071 355 8 -0.848 7.348701e+00 1.081189e+01 6.913656e+00 # Ow SPCE + 1072 355 7 0.424 8.172086e+00 1.137594e+01 6.851301e+00 # Hw SPCE + 1073 356 7 0.424 1.376664e+00 1.139109e+01 -2.990883e+00 # Hw SPCE + 1074 356 8 -0.848 2.082163e+00 1.113762e+01 -3.652718e+00 # Ow SPCE + 1075 356 7 0.424 1.787053e+00 1.140007e+01 -4.571429e+00 # Hw SPCE + 1076 357 7 0.424 -2.416764e+00 -7.852200e-01 -3.924778e+00 # Hw SPCE + 1077 357 8 -0.848 -2.608735e+00 -1.528863e+00 -4.565201e+00 # Ow SPCE + 1078 357 7 0.424 -2.557615e+00 -2.404255e+00 -4.084499e+00 # Hw SPCE + 1079 358 7 0.424 -1.652816e+00 -2.035246e+00 -9.604180e-01 # Hw SPCE + 1080 358 8 -0.848 -9.684020e-01 -2.485966e+00 -3.873320e-01 # Ow SPCE + 1081 358 7 0.424 -1.228614e+00 -3.441145e+00 -2.461880e-01 # Hw SPCE + 1082 359 7 0.424 8.876415e+00 9.519043e+00 -5.731353e+00 # Hw SPCE + 1083 359 8 -0.848 8.287011e+00 9.780121e+00 -6.495840e+00 # Ow SPCE + 1084 359 7 0.424 8.465079e+00 1.073235e+01 -6.743929e+00 # Hw SPCE + 1085 360 7 0.424 3.460110e+00 8.459645e+00 -4.108028e+00 # Hw SPCE + 1086 360 8 -0.848 4.262708e+00 8.004795e+00 -4.493965e+00 # Ow SPCE + 1087 360 7 0.424 4.045043e+00 7.663922e+00 -5.408529e+00 # Hw SPCE + 1088 361 7 0.424 1.140370e+01 5.992628e+00 -9.931895e+00 # Hw SPCE + 1089 361 8 -0.848 1.140384e+01 5.210091e+00 -1.055450e+01 # Ow SPCE + 1090 361 7 0.424 1.094227e+01 5.461038e+00 -1.140536e+01 # Hw SPCE + +Bonds + + 1 1 2 1 # CT-CT + 2 2 3 2 # HC-CT + 3 2 4 2 # HC-CT + 4 2 5 2 # HC-CT + 5 2 6 1 # HC-CT + 6 2 7 1 # HC-CT + 7 2 8 1 # HC-CT + 8 3 9 1 # CT-OH + 9 4 10 9 # HO-OH + 10 5 12 11 # Ow-Hw + 11 5 13 12 # Ow-Hw + 12 5 15 14 # Ow-Hw + 13 5 16 15 # Ow-Hw + 14 5 18 17 # Ow-Hw + 15 5 19 18 # Ow-Hw + 16 5 21 20 # Ow-Hw + 17 5 22 21 # Ow-Hw + 18 5 24 23 # Ow-Hw + 19 5 25 24 # Ow-Hw + 20 5 27 26 # Ow-Hw + 21 5 28 27 # Ow-Hw + 22 5 30 29 # Ow-Hw + 23 5 31 30 # Ow-Hw + 24 5 33 32 # Ow-Hw + 25 5 34 33 # Ow-Hw + 26 5 36 35 # Ow-Hw + 27 5 37 36 # Ow-Hw + 28 5 39 38 # Ow-Hw + 29 5 40 39 # Ow-Hw + 30 5 42 41 # Ow-Hw + 31 5 43 42 # Ow-Hw + 32 5 45 44 # Ow-Hw + 33 5 46 45 # Ow-Hw + 34 5 48 47 # Ow-Hw + 35 5 49 48 # Ow-Hw + 36 5 51 50 # Ow-Hw + 37 5 52 51 # Ow-Hw + 38 5 54 53 # Ow-Hw + 39 5 55 54 # Ow-Hw + 40 5 57 56 # Ow-Hw + 41 5 58 57 # Ow-Hw + 42 5 60 59 # Ow-Hw + 43 5 61 60 # Ow-Hw + 44 5 63 62 # Ow-Hw + 45 5 64 63 # Ow-Hw + 46 5 66 65 # Ow-Hw + 47 5 67 66 # Ow-Hw + 48 5 69 68 # Ow-Hw + 49 5 70 69 # Ow-Hw + 50 5 72 71 # Ow-Hw + 51 5 73 72 # Ow-Hw + 52 5 75 74 # Ow-Hw + 53 5 76 75 # Ow-Hw + 54 5 78 77 # Ow-Hw + 55 5 79 78 # Ow-Hw + 56 5 81 80 # Ow-Hw + 57 5 82 81 # Ow-Hw + 58 5 84 83 # Ow-Hw + 59 5 85 84 # Ow-Hw + 60 5 87 86 # Ow-Hw + 61 5 88 87 # Ow-Hw + 62 5 90 89 # Ow-Hw + 63 5 91 90 # Ow-Hw + 64 5 93 92 # Ow-Hw + 65 5 94 93 # Ow-Hw + 66 5 96 95 # Ow-Hw + 67 5 97 96 # Ow-Hw + 68 5 99 98 # Ow-Hw + 69 5 100 99 # Ow-Hw + 70 5 102 101 # Ow-Hw + 71 5 103 102 # Ow-Hw + 72 5 105 104 # Ow-Hw + 73 5 106 105 # Ow-Hw + 74 5 108 107 # Ow-Hw + 75 5 109 108 # Ow-Hw + 76 5 111 110 # Ow-Hw + 77 5 112 111 # Ow-Hw + 78 5 114 113 # Ow-Hw + 79 5 115 114 # Ow-Hw + 80 5 117 116 # Ow-Hw + 81 5 118 117 # Ow-Hw + 82 5 120 119 # Ow-Hw + 83 5 121 120 # Ow-Hw + 84 5 123 122 # Ow-Hw + 85 5 124 123 # Ow-Hw + 86 5 126 125 # Ow-Hw + 87 5 127 126 # Ow-Hw + 88 5 129 128 # Ow-Hw + 89 5 130 129 # Ow-Hw + 90 5 132 131 # Ow-Hw + 91 5 133 132 # Ow-Hw + 92 5 135 134 # Ow-Hw + 93 5 136 135 # Ow-Hw + 94 5 138 137 # Ow-Hw + 95 5 139 138 # Ow-Hw + 96 5 141 140 # Ow-Hw + 97 5 142 141 # Ow-Hw + 98 5 144 143 # Ow-Hw + 99 5 145 144 # Ow-Hw + 100 5 147 146 # Ow-Hw + 101 5 148 147 # Ow-Hw + 102 5 150 149 # Ow-Hw + 103 5 151 150 # Ow-Hw + 104 5 153 152 # Ow-Hw + 105 5 154 153 # Ow-Hw + 106 5 156 155 # Ow-Hw + 107 5 157 156 # Ow-Hw + 108 5 159 158 # Ow-Hw + 109 5 160 159 # Ow-Hw + 110 5 162 161 # Ow-Hw + 111 5 163 162 # Ow-Hw + 112 5 165 164 # Ow-Hw + 113 5 166 165 # Ow-Hw + 114 5 168 167 # Ow-Hw + 115 5 169 168 # Ow-Hw + 116 5 171 170 # Ow-Hw + 117 5 172 171 # Ow-Hw + 118 5 174 173 # Ow-Hw + 119 5 175 174 # Ow-Hw + 120 5 177 176 # Ow-Hw + 121 5 178 177 # Ow-Hw + 122 5 180 179 # Ow-Hw + 123 5 181 180 # Ow-Hw + 124 5 183 182 # Ow-Hw + 125 5 184 183 # Ow-Hw + 126 5 186 185 # Ow-Hw + 127 5 187 186 # Ow-Hw + 128 5 189 188 # Ow-Hw + 129 5 190 189 # Ow-Hw + 130 5 192 191 # Ow-Hw + 131 5 193 192 # Ow-Hw + 132 5 195 194 # Ow-Hw + 133 5 196 195 # Ow-Hw + 134 5 198 197 # Ow-Hw + 135 5 199 198 # Ow-Hw + 136 5 201 200 # Ow-Hw + 137 5 202 201 # Ow-Hw + 138 5 204 203 # Ow-Hw + 139 5 205 204 # Ow-Hw + 140 5 207 206 # Ow-Hw + 141 5 208 207 # Ow-Hw + 142 5 210 209 # Ow-Hw + 143 5 211 210 # Ow-Hw + 144 5 213 212 # Ow-Hw + 145 5 214 213 # Ow-Hw + 146 5 216 215 # Ow-Hw + 147 5 217 216 # Ow-Hw + 148 5 219 218 # Ow-Hw + 149 5 220 219 # Ow-Hw + 150 5 222 221 # Ow-Hw + 151 5 223 222 # Ow-Hw + 152 5 225 224 # Ow-Hw + 153 5 226 225 # Ow-Hw + 154 5 228 227 # Ow-Hw + 155 5 229 228 # Ow-Hw + 156 5 231 230 # Ow-Hw + 157 5 232 231 # Ow-Hw + 158 5 234 233 # Ow-Hw + 159 5 235 234 # Ow-Hw + 160 5 237 236 # Ow-Hw + 161 5 238 237 # Ow-Hw + 162 5 240 239 # Ow-Hw + 163 5 241 240 # Ow-Hw + 164 5 243 242 # Ow-Hw + 165 5 244 243 # Ow-Hw + 166 5 246 245 # Ow-Hw + 167 5 247 246 # Ow-Hw + 168 5 249 248 # Ow-Hw + 169 5 250 249 # Ow-Hw + 170 5 252 251 # Ow-Hw + 171 5 253 252 # Ow-Hw + 172 5 255 254 # Ow-Hw + 173 5 256 255 # Ow-Hw + 174 5 258 257 # Ow-Hw + 175 5 259 258 # Ow-Hw + 176 5 261 260 # Ow-Hw + 177 5 262 261 # Ow-Hw + 178 5 264 263 # Ow-Hw + 179 5 265 264 # Ow-Hw + 180 5 267 266 # Ow-Hw + 181 5 268 267 # Ow-Hw + 182 5 270 269 # Ow-Hw + 183 5 271 270 # Ow-Hw + 184 5 273 272 # Ow-Hw + 185 5 274 273 # Ow-Hw + 186 5 276 275 # Ow-Hw + 187 5 277 276 # Ow-Hw + 188 5 279 278 # Ow-Hw + 189 5 280 279 # Ow-Hw + 190 5 282 281 # Ow-Hw + 191 5 283 282 # Ow-Hw + 192 5 285 284 # Ow-Hw + 193 5 286 285 # Ow-Hw + 194 5 288 287 # Ow-Hw + 195 5 289 288 # Ow-Hw + 196 5 291 290 # Ow-Hw + 197 5 292 291 # Ow-Hw + 198 5 294 293 # Ow-Hw + 199 5 295 294 # Ow-Hw + 200 5 297 296 # Ow-Hw + 201 5 298 297 # Ow-Hw + 202 5 300 299 # Ow-Hw + 203 5 301 300 # Ow-Hw + 204 5 303 302 # Ow-Hw + 205 5 304 303 # Ow-Hw + 206 5 306 305 # Ow-Hw + 207 5 307 306 # Ow-Hw + 208 5 309 308 # Ow-Hw + 209 5 310 309 # Ow-Hw + 210 5 312 311 # Ow-Hw + 211 5 313 312 # Ow-Hw + 212 5 315 314 # Ow-Hw + 213 5 316 315 # Ow-Hw + 214 5 318 317 # Ow-Hw + 215 5 319 318 # Ow-Hw + 216 5 321 320 # Ow-Hw + 217 5 322 321 # Ow-Hw + 218 5 324 323 # Ow-Hw + 219 5 325 324 # Ow-Hw + 220 5 327 326 # Ow-Hw + 221 5 328 327 # Ow-Hw + 222 5 330 329 # Ow-Hw + 223 5 331 330 # Ow-Hw + 224 5 333 332 # Ow-Hw + 225 5 334 333 # Ow-Hw + 226 5 336 335 # Ow-Hw + 227 5 337 336 # Ow-Hw + 228 5 339 338 # Ow-Hw + 229 5 340 339 # Ow-Hw + 230 5 342 341 # Ow-Hw + 231 5 343 342 # Ow-Hw + 232 5 345 344 # Ow-Hw + 233 5 346 345 # Ow-Hw + 234 5 348 347 # Ow-Hw + 235 5 349 348 # Ow-Hw + 236 5 351 350 # Ow-Hw + 237 5 352 351 # Ow-Hw + 238 5 354 353 # Ow-Hw + 239 5 355 354 # Ow-Hw + 240 5 357 356 # Ow-Hw + 241 5 358 357 # Ow-Hw + 242 5 360 359 # Ow-Hw + 243 5 361 360 # Ow-Hw + 244 5 363 362 # Ow-Hw + 245 5 364 363 # Ow-Hw + 246 5 366 365 # Ow-Hw + 247 5 367 366 # Ow-Hw + 248 5 369 368 # Ow-Hw + 249 5 370 369 # Ow-Hw + 250 5 372 371 # Ow-Hw + 251 5 373 372 # Ow-Hw + 252 5 375 374 # Ow-Hw + 253 5 376 375 # Ow-Hw + 254 5 378 377 # Ow-Hw + 255 5 379 378 # Ow-Hw + 256 5 381 380 # Ow-Hw + 257 5 382 381 # Ow-Hw + 258 5 384 383 # Ow-Hw + 259 5 385 384 # Ow-Hw + 260 5 387 386 # Ow-Hw + 261 5 388 387 # Ow-Hw + 262 5 390 389 # Ow-Hw + 263 5 391 390 # Ow-Hw + 264 5 393 392 # Ow-Hw + 265 5 394 393 # Ow-Hw + 266 5 396 395 # Ow-Hw + 267 5 397 396 # Ow-Hw + 268 5 399 398 # Ow-Hw + 269 5 400 399 # Ow-Hw + 270 5 402 401 # Ow-Hw + 271 5 403 402 # Ow-Hw + 272 5 405 404 # Ow-Hw 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531 530 # Ow-Hw + 357 5 532 531 # Ow-Hw + 358 5 534 533 # Ow-Hw + 359 5 535 534 # Ow-Hw + 360 5 537 536 # Ow-Hw + 361 5 538 537 # Ow-Hw + 362 5 540 539 # Ow-Hw + 363 5 541 540 # Ow-Hw + 364 5 543 542 # Ow-Hw + 365 5 544 543 # Ow-Hw + 366 5 546 545 # Ow-Hw + 367 5 547 546 # Ow-Hw + 368 5 549 548 # Ow-Hw + 369 5 550 549 # Ow-Hw + 370 5 552 551 # Ow-Hw + 371 5 553 552 # Ow-Hw + 372 5 555 554 # Ow-Hw + 373 5 556 555 # Ow-Hw + 374 5 558 557 # Ow-Hw + 375 5 559 558 # Ow-Hw + 376 5 561 560 # Ow-Hw + 377 5 562 561 # Ow-Hw + 378 5 564 563 # Ow-Hw + 379 5 565 564 # Ow-Hw + 380 5 567 566 # Ow-Hw + 381 5 568 567 # Ow-Hw + 382 5 570 569 # Ow-Hw + 383 5 571 570 # Ow-Hw + 384 5 573 572 # Ow-Hw + 385 5 574 573 # Ow-Hw + 386 5 576 575 # Ow-Hw + 387 5 577 576 # Ow-Hw + 388 5 579 578 # Ow-Hw + 389 5 580 579 # Ow-Hw + 390 5 582 581 # Ow-Hw + 391 5 583 582 # Ow-Hw + 392 5 585 584 # Ow-Hw + 393 5 586 585 # Ow-Hw + 394 5 588 587 # Ow-Hw + 395 5 589 588 # Ow-Hw + 396 5 591 590 # Ow-Hw + 397 5 592 591 # Ow-Hw 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+ 265 6 752 753 754 # Hw-Ow-Hw + 266 6 755 756 757 # Hw-Ow-Hw + 267 6 758 759 760 # Hw-Ow-Hw + 268 6 761 762 763 # Hw-Ow-Hw + 269 6 764 765 766 # Hw-Ow-Hw + 270 6 767 768 769 # Hw-Ow-Hw + 271 6 770 771 772 # Hw-Ow-Hw + 272 6 773 774 775 # Hw-Ow-Hw + 273 6 776 777 778 # Hw-Ow-Hw + 274 6 779 780 781 # Hw-Ow-Hw + 275 6 782 783 784 # Hw-Ow-Hw + 276 6 785 786 787 # Hw-Ow-Hw + 277 6 788 789 790 # Hw-Ow-Hw + 278 6 791 792 793 # Hw-Ow-Hw + 279 6 794 795 796 # Hw-Ow-Hw + 280 6 797 798 799 # Hw-Ow-Hw + 281 6 800 801 802 # Hw-Ow-Hw + 282 6 803 804 805 # Hw-Ow-Hw + 283 6 806 807 808 # Hw-Ow-Hw + 284 6 809 810 811 # Hw-Ow-Hw + 285 6 812 813 814 # Hw-Ow-Hw + 286 6 815 816 817 # Hw-Ow-Hw + 287 6 818 819 820 # Hw-Ow-Hw + 288 6 821 822 823 # Hw-Ow-Hw + 289 6 824 825 826 # Hw-Ow-Hw + 290 6 827 828 829 # Hw-Ow-Hw + 291 6 830 831 832 # Hw-Ow-Hw + 292 6 833 834 835 # Hw-Ow-Hw + 293 6 836 837 838 # Hw-Ow-Hw + 294 6 839 840 841 # Hw-Ow-Hw + 295 6 842 843 844 # Hw-Ow-Hw + 296 6 845 846 847 # Hw-Ow-Hw + 297 6 848 849 850 # Hw-Ow-Hw + 298 6 851 852 853 # Hw-Ow-Hw + 299 6 854 855 856 # Hw-Ow-Hw + 300 6 857 858 859 # Hw-Ow-Hw + 301 6 860 861 862 # Hw-Ow-Hw + 302 6 863 864 865 # Hw-Ow-Hw + 303 6 866 867 868 # Hw-Ow-Hw + 304 6 869 870 871 # Hw-Ow-Hw + 305 6 872 873 874 # Hw-Ow-Hw + 306 6 875 876 877 # Hw-Ow-Hw + 307 6 878 879 880 # Hw-Ow-Hw + 308 6 881 882 883 # Hw-Ow-Hw + 309 6 884 885 886 # Hw-Ow-Hw + 310 6 887 888 889 # Hw-Ow-Hw + 311 6 890 891 892 # Hw-Ow-Hw + 312 6 893 894 895 # Hw-Ow-Hw + 313 6 896 897 898 # Hw-Ow-Hw + 314 6 899 900 901 # Hw-Ow-Hw + 315 6 902 903 904 # Hw-Ow-Hw + 316 6 905 906 907 # Hw-Ow-Hw + 317 6 908 909 910 # Hw-Ow-Hw + 318 6 911 912 913 # Hw-Ow-Hw + 319 6 914 915 916 # Hw-Ow-Hw + 320 6 917 918 919 # Hw-Ow-Hw + 321 6 920 921 922 # Hw-Ow-Hw + 322 6 923 924 925 # Hw-Ow-Hw + 323 6 926 927 928 # Hw-Ow-Hw + 324 6 929 930 931 # Hw-Ow-Hw + 325 6 932 933 934 # Hw-Ow-Hw + 326 6 935 936 937 # Hw-Ow-Hw + 327 6 938 939 940 # Hw-Ow-Hw + 328 6 941 942 943 # Hw-Ow-Hw + 329 6 944 945 946 # Hw-Ow-Hw + 330 6 947 948 949 # Hw-Ow-Hw + 331 6 950 951 952 # Hw-Ow-Hw + 332 6 953 954 955 # Hw-Ow-Hw + 333 6 956 957 958 # Hw-Ow-Hw + 334 6 959 960 961 # Hw-Ow-Hw + 335 6 962 963 964 # Hw-Ow-Hw + 336 6 965 966 967 # Hw-Ow-Hw + 337 6 968 969 970 # Hw-Ow-Hw + 338 6 971 972 973 # Hw-Ow-Hw + 339 6 974 975 976 # Hw-Ow-Hw + 340 6 977 978 979 # Hw-Ow-Hw + 341 6 980 981 982 # Hw-Ow-Hw + 342 6 983 984 985 # Hw-Ow-Hw + 343 6 986 987 988 # Hw-Ow-Hw + 344 6 989 990 991 # Hw-Ow-Hw + 345 6 992 993 994 # Hw-Ow-Hw + 346 6 995 996 997 # Hw-Ow-Hw + 347 6 998 999 1000 # Hw-Ow-Hw + 348 6 1001 1002 1003 # Hw-Ow-Hw + 349 6 1004 1005 1006 # Hw-Ow-Hw + 350 6 1007 1008 1009 # Hw-Ow-Hw + 351 6 1010 1011 1012 # Hw-Ow-Hw + 352 6 1013 1014 1015 # Hw-Ow-Hw + 353 6 1016 1017 1018 # Hw-Ow-Hw + 354 6 1019 1020 1021 # Hw-Ow-Hw + 355 6 1022 1023 1024 # Hw-Ow-Hw + 356 6 1025 1026 1027 # Hw-Ow-Hw + 357 6 1028 1029 1030 # Hw-Ow-Hw + 358 6 1031 1032 1033 # Hw-Ow-Hw + 359 6 1034 1035 1036 # Hw-Ow-Hw + 360 6 1037 1038 1039 # Hw-Ow-Hw + 361 6 1040 1041 1042 # Hw-Ow-Hw + 362 6 1043 1044 1045 # Hw-Ow-Hw + 363 6 1046 1047 1048 # Hw-Ow-Hw + 364 6 1049 1050 1051 # Hw-Ow-Hw + 365 6 1052 1053 1054 # Hw-Ow-Hw + 366 6 1055 1056 1057 # Hw-Ow-Hw + 367 6 1058 1059 1060 # Hw-Ow-Hw + 368 6 1061 1062 1063 # Hw-Ow-Hw + 369 6 1064 1065 1066 # Hw-Ow-Hw + 370 6 1067 1068 1069 # Hw-Ow-Hw + 371 6 1070 1071 1072 # Hw-Ow-Hw + 372 6 1073 1074 1075 # Hw-Ow-Hw + 373 6 1076 1077 1078 # Hw-Ow-Hw + 374 6 1079 1080 1081 # Hw-Ow-Hw + 375 6 1082 1083 1084 # Hw-Ow-Hw + 376 6 1085 1086 1087 # Hw-Ow-Hw + 377 6 1088 1089 1090 # Hw-Ow-Hw + +Dihedrals + + 1 1 3 2 1 6 # HC-CT-CT-HC + 2 1 3 2 1 7 # HC-CT-CT-HC + 3 1 3 2 1 8 # HC-CT-CT-HC + 4 2 3 2 1 9 # HC-CT-CT-OH + 5 1 4 2 1 6 # HC-CT-CT-HC + 6 1 4 2 1 7 # HC-CT-CT-HC + 7 1 4 2 1 8 # HC-CT-CT-HC + 8 2 4 2 1 9 # HC-CT-CT-OH + 9 1 5 2 1 6 # HC-CT-CT-HC + 10 1 5 2 1 7 # HC-CT-CT-HC + 11 1 5 2 1 8 # HC-CT-CT-HC + 12 2 5 2 1 9 # HC-CT-CT-OH + 13 3 10 9 1 2 # CT-CT-OH-HO + 14 4 10 9 1 6 # HC-CT-OH-HO + 15 4 10 9 1 7 # HC-CT-OH-HO + 16 4 10 9 1 8 # HC-CT-OH-HO + diff --git a/examples/USER/fep/CC-CO/fep01/fep01.lmp b/examples/USER/fep/CC-CO/fep01/fep01.lmp index b6b366434f..783b0f27c2 100644 --- a/examples/USER/fep/CC-CO/fep01/fep01.lmp +++ b/examples/USER/fep/CC-CO/fep01/fep01.lmp @@ -1,22 +1,22 @@ # Time-averaged data for fix fFEP # TimeStep c_cFEP[1] c_cFEP[2] -125000 0.204052 0.716278 -250000 0.170933 0.757733 -375000 0.131428 0.810827 -500000 0.104001 0.849005 -625000 0.0742666 0.895019 -750000 0.0368268 0.956361 -875000 0.00854967 1.00673 -1000000 -0.0285584 1.07433 -1125000 -0.0566901 1.13072 -1250000 -0.100832 1.23058 -1375000 -0.144906 1.3401 -1500000 -0.187874 1.44338 -1625000 -0.242872 1.59879 -1750000 -0.2946 1.75277 -1875000 -0.365817 2.01194 -2000000 -0.440188 2.35835 -2125000 -0.642098 3.47641 -2250000 -0.88601 5.57546 -2375000 -1.10314 8.00578 -2500000 -1.371 12.5211 +125000 0.205889 0.714253 +250000 0.164934 0.765732 +375000 0.131935 0.809532 +500000 0.09771 0.859006 +625000 0.0688602 0.903005 +750000 0.0356141 0.958919 +875000 -0.00180317 1.02349 +1000000 -0.0317681 1.08115 +1125000 -0.0686221 1.15601 +1250000 -0.117495 1.2677 +1375000 -0.140627 1.31823 +1500000 -0.179791 1.41782 +1625000 -0.233651 1.57071 +1750000 -0.284345 1.71981 +1875000 -0.367527 2.01219 +2000000 -0.480496 2.54915 +2125000 -0.644218 3.47978 +2250000 -0.898797 5.57997 +2375000 -1.1516 8.56702 +2500000 -1.36364 12.2295 diff --git a/examples/USER/fep/CC-CO/fep01/in.fep01 b/examples/USER/fep/CC-CO/fep01/in.fep01 new file mode 100644 index 0000000000..c6276f3902 --- /dev/null +++ b/examples/USER/fep/CC-CO/fep01/in.fep01 @@ -0,0 +1,143 @@ +# created by fftool + +units real +boundary p p p + +atom_style full +bond_style harmonic +angle_style harmonic +dihedral_style opls +special_bonds lj/coul 0.0 0.0 0.5 + +read_data data.0.lmp +# 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 no +kspace_style pppm 1.0e-4 + +pair_coeff 1 1 none # C-CO C-CO +pair_coeff 1 2 none # C-CO C-D +pair_coeff 1 3 none # C-CO H-D +pair_coeff 1 4 none # C-CO H-H1 +pair_coeff 1 5 none # C-CO OHD- +pair_coeff 1 6 none # C-CO HOD- +pair_coeff 1 7 lj/cut/coul/long 0.0000 1.0000 # C-CO Hw +pair_coeff 1 8 lj/cut/coul/long 0.1013 3.3286 # C-CO Ow +pair_coeff 2 2 none # C-D C-D +pair_coeff 2 3 none # C-D H-D +pair_coeff 2 4 none # C-D H-H1 +pair_coeff 2 5 none # C-D OHD- +pair_coeff 2 6 none # C-D HOD- +pair_coeff 2 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # C-D Hw +pair_coeff 2 8 lj/cut/coul/long/soft 0.1013 3.3286 1.0 # C-D Ow +pair_coeff 3 3 none # H-D H-D +pair_coeff 3 4 lj/cut/coul/long/soft 0.0300 2.5000 1.0 # H-D H-H1 +pair_coeff 3 5 none # H-D OHD- +pair_coeff 3 6 none # H-D HOD- +pair_coeff 3 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # H-D Hw +pair_coeff 3 8 lj/cut/coul/long/soft 0.0683 2.8131 1.0 # H-D Ow +pair_coeff 4 4 none # H-H1 H-H1 +pair_coeff 4 5 none # H-H1 OHD- +pair_coeff 4 6 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # H-H1 HOD- +pair_coeff 4 7 lj/cut/coul/long 0.0000 1.0000 # H-H1 Hw +pair_coeff 4 8 lj/cut/coul/long 0.0683 2.8131 # H-H1 Ow +pair_coeff 5 5 none # OHD- OHD- +pair_coeff 5 6 none # OHD- HOD- +pair_coeff 5 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # OHD- Hw +pair_coeff 5 8 lj/cut/coul/long/soft 0.1625 3.1427 0.0 # OHD- Ow +pair_coeff 6 6 none # HOD- HOD- +pair_coeff 6 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # HOD- Hw +pair_coeff 6 8 lj/cut/coul/long/soft 0.0000 1.7792 0.0 # HOD- Ow +pair_coeff 7 7 lj/cut/coul/long 0.0000 1.0000 # Hw Hw +pair_coeff 7 8 lj/cut/coul/long 0.0000 1.0000 # Hw Ow +pair_coeff 8 8 lj/cut/coul/long 0.1554 3.1655 # Ow Ow + +variable nsteps equal 25000 +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 + +# velocity all create ${temp} 12345 + +thermo_style multi +thermo ${nprint} + +fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6 + +fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500 + +run 10000 +reset_timestep 0 +write_restart init.restart + + +variable lambda equal ramp(0.0,1.0) +variable minusl equal 1.0-v_lambda +variable q1 equal 0.145*v_lambda-0.180*(1.0-v_lambda) +variable q2 equal -0.180*(1.0-v_lambda) +variable q3 equal 0.060*(1.0-v_lambda) +variable q4 equal 0.040*v_lambda+0.060*(1.0-v_lambda) +variable q5 equal -0.683*v_lambda +variable q6 equal 0.418*v_lambda + +fix fADAPT all adapt/fep 125000 & + pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusl & + pair lj/cut/coul/long/soft lambda 3 4 v_minusl & + pair lj/cut/coul/long/soft lambda 4 6 v_lambda & + pair lj/cut/coul/long/soft lambda 5*6 7*8 v_lambda & + atom charge 1 v_q1 & + atom charge 2 v_q2 & + atom charge 3 v_q3 & + atom charge 4 v_q4 & + atom charge 5 v_q5 & + atom charge 6 v_q6 & + after yes + +variable dlambda equal 0.05 +variable minusdl equal -0.05 +variable dq1 equal 0.145*v_dlambda+0.180*v_dlambda +variable dq2 equal 0.180*v_dlambda +variable dq3 equal -0.060*v_dlambda +variable dq4 equal 0.040*v_dlambda-0.060*v_dlambda +variable dq5 equal -0.683*v_dlambda +variable dq6 equal 0.418*v_dlambda + +compute cFEP all fep ${temp} & + pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl & + pair lj/cut/coul/long/soft lambda 3 4 v_minusdl & + pair lj/cut/coul/long/soft lambda 4 6 v_dlambda & + pair lj/cut/coul/long/soft lambda 5*6 7*8 v_dlambda & + atom charge 1 v_dq1 & + atom charge 2 v_dq2 & + atom charge 3 v_dq3 & + atom charge 4 v_dq4 & + atom charge 5 v_dq5 & + atom charge 6 v_dq6 + +fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fep01.lmp + +# 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 C H H O H H O + +# restart ${nrestart} restart.*.lmp + +run ${nsteps} + +write_restart restart.*.lmp +write_data data.*.lmp diff --git a/examples/USER/fep/CC-CO/fep01/in.fep01.lmp b/examples/USER/fep/CC-CO/fep01/in.fep01.lmp index d34ecaa039..727140f53d 100644 --- a/examples/USER/fep/CC-CO/fep01/in.fep01.lmp +++ b/examples/USER/fep/CC-CO/fep01/in.fep01.lmp @@ -67,7 +67,7 @@ neighbor 2.0 bin timestep 2.0 -# velocity all create ${temp} 12345 +velocity all create ${temp} 12345 thermo_style multi thermo ${nprint} diff --git a/examples/USER/fep/CC-CO/fep01/log.lammps b/examples/USER/fep/CC-CO/fep01/log.lammps index 14035de3a9..95a66a015f 100644 --- a/examples/USER/fep/CC-CO/fep01/log.lammps +++ b/examples/USER/fep/CC-CO/fep01/log.lammps @@ -1,4 +1,4 @@ -LAMMPS (11 Nov 2013) +LAMMPS (12 Apr 2014) # created by fftool units real @@ -11,14 +11,21 @@ dihedral_style opls special_bonds lj/coul 0.0 0.0 0.5 read_data data.0.lmp - 1 = max bonds/atom - 10 = max angles/atom - 12 = max dihedrals/atom orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438) - 2 by 2 by 2 MPI processor grid + 1 by 2 by 3 MPI processor grid + reading atoms ... 1090 atoms + scanning bonds ... + 1 = max bonds/atom + scanning angles ... + 10 = max angles/atom + scanning dihedrals ... + 12 = max dihedrals/atom + reading bonds ... 729 bonds + reading angles ... 377 angles + reading dihedrals ... 16 dihedrals 5 = max # of 1-2 neighbors 4 = max # of 1-3 neighbors @@ -82,7 +89,8 @@ neighbor 2.0 bin timestep 2.0 -# velocity all create ${temp} 12345 +velocity all create ${temp} 12345 +velocity all create 300 12345 thermo_style multi thermo ${nprint} @@ -109,594 +117,591 @@ PPPM initialization ... estimated absolute RMS force accuracy = 0.0169033 estimated relative force accuracy = 5.09037e-05 using double precision FFTs - 3d grid and FFT values/proc = 2744 512 + 3d grid and FFT values/proc = 3696 675 SHAKE stats (type/ave/delta) on step 0 2 1.09 4.99625e-06 4 0.945001 0 5 1 1.58341e-05 6 109.47 0.0012593 -Memory usage per processor = 9.53747 Mbytes +Memory usage per processor = 8.7571 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -236.7999 KinEng = 0.0000 Temp = 0.0000 +TotEng = 737.0308 KinEng = 973.8306 Temp = 449.5872 PotEng = -236.7999 E_bond = 0.0000 E_angle = 0.3094 E_dihed = 0.0001 E_impro = 0.0000 E_vdwl = -192.9285 -E_coul = 19402.7702 E_long = -19446.9511 Press = 406.6448 +E_coul = 19402.7702 E_long = -19446.9511 Press = 2835.8188 Volume = 19438.0383 SHAKE stats (type/ave/delta) on step 5000 - 2 1.09002 1.88652e-07 - 4 0.945017 1.11022e-16 - 5 1.00002 7.5027e-06 - 6 109.47 0.000605716 ----------------- Step 5000 ----- CPU = 13.3086 (sec) ---------------- -TotEng = -3329.4020 KinEng = 668.8162 Temp = 308.7715 -PotEng = -3998.2182 E_bond = 0.6560 E_angle = 0.6876 -E_dihed = 0.1921 E_impro = 0.0000 E_vdwl = 762.8239 -E_coul = 14887.4371 E_long = -19650.0149 Press = -266.3436 -Volume = 11070.5412 + 2 1.09001 8.28191e-07 + 4 0.94501 0 + 5 1.00001 5.40714e-06 + 6 109.47 0.000464832 +---------------- Step 5000 ----- CPU = 15.5618 (sec) ---------------- +TotEng = -3354.0459 KinEng = 683.6080 Temp = 315.6004 +PotEng = -4037.6540 E_bond = 0.4799 E_angle = 0.9780 +E_dihed = 1.8376 E_impro = 0.0000 E_vdwl = 766.7181 +E_coul = 14841.7016 E_long = -19649.3692 Press = 9.7323 +Volume = 10704.4524 SHAKE stats (type/ave/delta) on step 10000 - 2 1.09 2.03614e-07 - 4 0.944997 0 - 5 0.999998 3.67878e-06 - 6 109.47 0.000368998 ----------------- Step 10000 ----- CPU = 27.1245 (sec) ---------------- -TotEng = -3338.0512 KinEng = 657.2942 Temp = 303.4522 -PotEng = -3995.3454 E_bond = 1.1957 E_angle = 0.5646 -E_dihed = 1.1543 E_impro = 0.0000 E_vdwl = 695.8693 -E_coul = 14955.4315 E_long = -19649.5608 Press = -1133.7227 -Volume = 10852.5093 + 2 1.09008 1.00811e-06 + 4 0.945072 0 + 5 1.00008 5.35231e-06 + 6 109.47 0.000475573 +---------------- Step 10000 ----- CPU = 32.3979 (sec) ---------------- +TotEng = -3362.8232 KinEng = 659.6212 Temp = 304.5265 +PotEng = -4022.4444 E_bond = 0.3631 E_angle = 3.0795 +E_dihed = 0.7941 E_impro = 0.0000 E_vdwl = 759.8344 +E_coul = 14864.4785 E_long = -19650.9941 Press = -297.7004 +Volume = 11001.9028 SHAKE stats (type/ave/delta) on step 15000 - 2 1.09002 8.74147e-07 - 4 0.945015 0 - 5 1.00002 7.53763e-06 - 6 109.47 0.000719878 ----------------- Step 15000 ----- CPU = 41.1512 (sec) ---------------- -TotEng = -3355.0683 KinEng = 644.8247 Temp = 297.6954 -PotEng = -3999.8930 E_bond = 0.0112 E_angle = 2.2050 -E_dihed = 0.0885 E_impro = 0.0000 E_vdwl = 744.0030 -E_coul = 14905.3339 E_long = -19651.5346 Press = -412.3518 -Volume = 10967.7501 -SHAKE stats (type/ave/delta) on step 20000 - 2 1.08991 1.14671e-06 - 4 0.944924 5.55112e-16 - 5 0.999921 5.53079e-06 - 6 109.47 0.000464729 ----------------- Step 20000 ----- CPU = 54.6716 (sec) ---------------- -TotEng = -3323.6005 KinEng = 667.1655 Temp = 308.0094 -PotEng = -3990.7660 E_bond = 0.4638 E_angle = 3.0360 -E_dihed = 1.1158 E_impro = 0.0000 E_vdwl = 753.4071 -E_coul = 14901.5474 E_long = -19650.3362 Press = -152.1080 -Volume = 10939.9242 -SHAKE stats (type/ave/delta) on step 25000 - 2 1.09002 3.46079e-07 - 4 0.94502 0 - 5 1.00002 3.92959e-06 - 6 109.47 0.000357799 ----------------- Step 25000 ----- CPU = 68.8499 (sec) ---------------- -TotEng = -3400.8492 KinEng = 653.1481 Temp = 301.5380 -PotEng = -4053.9973 E_bond = 0.0765 E_angle = 1.1034 -E_dihed = 2.1173 E_impro = 0.0000 E_vdwl = 754.7374 -E_coul = 14839.6671 E_long = -19651.6990 Press = -686.0974 -Volume = 10943.1181 -SHAKE stats (type/ave/delta) on step 30000 - 2 1.08995 1.58859e-06 - 4 0.944959 0 - 5 0.999958 5.28533e-06 - 6 109.47 0.000482186 ----------------- Step 30000 ----- CPU = 82.7155 (sec) ---------------- -TotEng = -3326.6443 KinEng = 666.1477 Temp = 307.5395 -PotEng = -3992.7920 E_bond = 0.1304 E_angle = 4.1951 -E_dihed = 1.6753 E_impro = 0.0000 E_vdwl = 765.3654 -E_coul = 14884.9052 E_long = -19649.0635 Press = -320.6762 -Volume = 11139.0340 -SHAKE stats (type/ave/delta) on step 35000 - 2 1.09002 1.78235e-06 - 4 0.945019 0 - 5 1.00002 8.9064e-06 - 6 109.47 0.000789419 ----------------- Step 35000 ----- CPU = 96.4875 (sec) ---------------- -TotEng = -3297.7620 KinEng = 673.6980 Temp = 311.0253 -PotEng = -3971.4600 E_bond = 0.8471 E_angle = 2.1768 -E_dihed = 0.0894 E_impro = 0.0000 E_vdwl = 731.5289 -E_coul = 14944.6770 E_long = -19650.7793 Press = -502.4334 -Volume = 11076.9061 -SHAKE stats (type/ave/delta) on step 40000 - 2 1.09003 1.26924e-06 - 4 0.945028 0 - 5 1.00003 1.47204e-05 - 6 109.47 0.00114625 ----------------- Step 40000 ----- CPU = 110.6139 (sec) ---------------- -TotEng = -3303.3352 KinEng = 676.0197 Temp = 312.0972 -PotEng = -3979.3549 E_bond = 0.0436 E_angle = 4.2183 -E_dihed = 2.9994 E_impro = 0.0000 E_vdwl = 733.6119 -E_coul = 14930.1106 E_long = -19650.3388 Press = -578.3384 -Volume = 11047.6607 -SHAKE stats (type/ave/delta) on step 45000 - 2 1.09001 6.26693e-07 - 4 0.945006 0 - 5 1.00001 5.25906e-06 - 6 109.47 0.000520095 ----------------- Step 45000 ----- CPU = 124.8102 (sec) ---------------- -TotEng = -3304.3671 KinEng = 649.1222 Temp = 299.6794 -PotEng = -3953.4893 E_bond = 0.6637 E_angle = 4.4704 -E_dihed = 1.4889 E_impro = 0.0000 E_vdwl = 721.9330 -E_coul = 14967.6276 E_long = -19649.6729 Press = -562.2744 -Volume = 11029.3559 -SHAKE stats (type/ave/delta) on step 50000 - 2 1.08998 1.05948e-05 - 4 0.944986 0 - 5 0.999986 1.33278e-05 - 6 109.47 0.00114061 ----------------- Step 50000 ----- CPU = 138.9843 (sec) ---------------- -TotEng = -3312.1277 KinEng = 675.6043 Temp = 311.9054 -PotEng = -3987.7320 E_bond = 0.9279 E_angle = 1.9885 -E_dihed = 0.2728 E_impro = 0.0000 E_vdwl = 774.2190 -E_coul = 14884.8654 E_long = -19650.0055 Press = 343.0839 -Volume = 11049.2536 -SHAKE stats (type/ave/delta) on step 55000 - 2 1.08998 1.81723e-07 - 4 0.944983 0 - 5 0.999983 4.02764e-06 - 6 109.47 0.000381373 ----------------- Step 55000 ----- CPU = 153.0071 (sec) ---------------- -TotEng = -3405.6299 KinEng = 643.1156 Temp = 296.9064 -PotEng = -4048.7455 E_bond = 0.3215 E_angle = 2.8723 -E_dihed = 0.7979 E_impro = 0.0000 E_vdwl = 786.0754 -E_coul = 14807.6695 E_long = -19646.4821 Press = 300.6264 -Volume = 10693.8232 -SHAKE stats (type/ave/delta) on step 60000 - 2 1.08994 1.11807e-06 - 4 0.944946 0 - 5 0.999944 6.34293e-06 - 6 109.47 0.000482486 ----------------- Step 60000 ----- CPU = 166.5266 (sec) ---------------- -TotEng = -3403.4621 KinEng = 656.6099 Temp = 303.1363 -PotEng = -4060.0720 E_bond = 0.7644 E_angle = 6.4483 -E_dihed = 0.1281 E_impro = 0.0000 E_vdwl = 730.5979 -E_coul = 14850.1487 E_long = -19648.1594 Press = -1326.5799 -Volume = 10861.1991 -SHAKE stats (type/ave/delta) on step 65000 - 2 1.0901 2.0292e-06 - 4 0.945082 0 - 5 1.00009 4.9816e-06 - 6 109.47 0.000444053 ----------------- Step 65000 ----- CPU = 180.3751 (sec) ---------------- -TotEng = -3352.2905 KinEng = 664.5268 Temp = 306.7913 -PotEng = -4016.8173 E_bond = 0.1004 E_angle = 6.0405 -E_dihed = 1.7117 E_impro = 0.0000 E_vdwl = 799.6023 -E_coul = 14826.6807 E_long = -19650.9529 Press = 382.5095 -Volume = 10978.6672 -SHAKE stats (type/ave/delta) on step 70000 - 2 1.08994 3.30997e-07 - 4 0.94495 0 - 5 0.999948 5.20316e-06 - 6 109.47 0.00041032 ----------------- Step 70000 ----- CPU = 194.6027 (sec) ---------------- -TotEng = -3346.2031 KinEng = 632.0275 Temp = 291.7874 -PotEng = -3978.2307 E_bond = 0.7190 E_angle = 7.8441 -E_dihed = 0.9343 E_impro = 0.0000 E_vdwl = 832.8158 -E_coul = 14828.0626 E_long = -19648.6064 Press = 1377.4062 -Volume = 10967.4799 -SHAKE stats (type/ave/delta) on step 75000 - 2 1.08997 1.11843e-06 - 4 0.944974 0 - 5 0.999973 6.46982e-06 - 6 109.47 0.000561426 ----------------- Step 75000 ----- CPU = 208.3045 (sec) ---------------- -TotEng = -3375.5149 KinEng = 651.0587 Temp = 300.5735 -PotEng = -4026.5736 E_bond = 0.7324 E_angle = 4.5549 -E_dihed = 0.3556 E_impro = 0.0000 E_vdwl = 777.4752 -E_coul = 14839.6107 E_long = -19649.3024 Press = -169.1232 -Volume = 11046.7181 -SHAKE stats (type/ave/delta) on step 80000 - 2 1.09003 1.55905e-06 - 4 0.94503 0 - 5 1.00003 1.00091e-05 - 6 109.47 0.00123386 ----------------- Step 80000 ----- CPU = 222.1162 (sec) ---------------- -TotEng = -3390.1904 KinEng = 641.6400 Temp = 296.2251 -PotEng = -4031.8304 E_bond = 0.1823 E_angle = 5.3298 -E_dihed = 0.3127 E_impro = 0.0000 E_vdwl = 783.4052 -E_coul = 14830.6922 E_long = -19651.7525 Press = 164.4978 -Volume = 10824.6903 -SHAKE stats (type/ave/delta) on step 85000 - 2 1.09007 2.08285e-06 - 4 0.945057 0 - 5 1.00006 7.79973e-06 - 6 109.47 0.000814066 ----------------- Step 85000 ----- CPU = 235.7876 (sec) ---------------- -TotEng = -3339.4384 KinEng = 637.0556 Temp = 294.1087 -PotEng = -3976.4941 E_bond = 0.2638 E_angle = 6.7693 -E_dihed = 1.8531 E_impro = 0.0000 E_vdwl = 737.7235 -E_coul = 14928.4301 E_long = -19651.5338 Press = -458.3754 -Volume = 10955.5653 -SHAKE stats (type/ave/delta) on step 90000 - 2 1.09015 1.23839e-06 - 4 0.945141 0 - 5 1.00014 1.55069e-05 - 6 109.47 0.00125161 ----------------- Step 90000 ----- CPU = 249.9680 (sec) ---------------- -TotEng = -3289.4824 KinEng = 687.4961 Temp = 317.3955 -PotEng = -3976.9785 E_bond = 0.6402 E_angle = 4.2373 -E_dihed = 0.2454 E_impro = 0.0000 E_vdwl = 761.4551 -E_coul = 14904.3831 E_long = -19647.9396 Press = 439.9040 -Volume = 10702.9545 -SHAKE stats (type/ave/delta) on step 95000 - 2 1.08995 2.33126e-06 - 4 0.944958 0 - 5 0.999956 5.38984e-06 - 6 109.47 0.000727539 ----------------- Step 95000 ----- CPU = 263.8475 (sec) ---------------- -TotEng = -3366.8314 KinEng = 619.6494 Temp = 286.0727 -PotEng = -3986.4808 E_bond = 0.1195 E_angle = 5.1707 -E_dihed = 0.3213 E_impro = 0.0000 E_vdwl = 777.8304 -E_coul = 14878.7924 E_long = -19648.7152 Press = 75.4756 -Volume = 11017.5955 -SHAKE stats (type/ave/delta) on step 100000 - 2 1.09002 2.5552e-06 - 4 0.945017 0 - 5 1.00002 9.85104e-06 - 6 109.47 0.000677927 ----------------- Step 100000 ----- CPU = 278.5526 (sec) ---------------- -TotEng = -3347.2113 KinEng = 638.4597 Temp = 294.7569 -PotEng = -3985.6710 E_bond = 0.1907 E_angle = 3.8699 -E_dihed = 0.5415 E_impro = 0.0000 E_vdwl = 786.1456 -E_coul = 14873.1907 E_long = -19649.6095 Press = 542.5511 -Volume = 10891.0239 -SHAKE stats (type/ave/delta) on step 105000 - 2 1.08992 1.90256e-07 - 4 0.944934 0 - 5 0.999931 4.01214e-06 - 6 109.47 0.000383316 ----------------- Step 105000 ----- CPU = 292.6142 (sec) ---------------- -TotEng = -3342.1705 KinEng = 665.1911 Temp = 307.0979 -PotEng = -4007.3615 E_bond = 1.6214 E_angle = 3.9188 -E_dihed = 0.4793 E_impro = 0.0000 E_vdwl = 812.9954 -E_coul = 14819.9449 E_long = -19646.3213 Press = 972.7473 -Volume = 10774.6255 -SHAKE stats (type/ave/delta) on step 110000 - 2 1.09004 2.56317e-07 - 4 0.945036 0 - 5 1.00004 5.45692e-06 - 6 109.47 0.00049246 ----------------- Step 110000 ----- CPU = 306.3152 (sec) ---------------- -TotEng = -3345.0873 KinEng = 671.1425 Temp = 309.8455 -PotEng = -4016.2297 E_bond = 0.9017 E_angle = 2.7858 -E_dihed = 0.1913 E_impro = 0.0000 E_vdwl = 742.5671 -E_coul = 14880.4990 E_long = -19643.1746 Press = -567.7694 -Volume = 11015.3161 -SHAKE stats (type/ave/delta) on step 115000 - 2 1.08998 1.44985e-06 - 4 0.944985 0 - 5 0.999985 4.54078e-06 - 6 109.47 0.000524732 ----------------- Step 115000 ----- CPU = 320.2843 (sec) ---------------- -TotEng = -3314.5344 KinEng = 629.3658 Temp = 290.5585 -PotEng = -3943.9003 E_bond = 0.3438 E_angle = 4.3272 -E_dihed = 0.1787 E_impro = 0.0000 E_vdwl = 768.0132 -E_coul = 14933.1392 E_long = -19649.9024 Press = 572.9761 -Volume = 10787.1820 -SHAKE stats (type/ave/delta) on step 120000 - 2 1.08987 2.44107e-06 - 4 0.944891 0 - 5 0.999886 5.74537e-06 - 6 109.47 0.000537249 ----------------- Step 120000 ----- CPU = 334.7211 (sec) ---------------- -TotEng = -3273.2579 KinEng = 695.1517 Temp = 320.9298 -PotEng = -3968.4095 E_bond = 0.1188 E_angle = 2.9152 -E_dihed = 0.4568 E_impro = 0.0000 E_vdwl = 760.6498 -E_coul = 14916.8126 E_long = -19649.3627 Press = 152.2565 -Volume = 11088.1223 -SHAKE stats (type/ave/delta) on step 125000 - 2 1.09005 2.62005e-06 + 2 1.09005 2.02188e-07 4 0.945043 0 - 5 1.00005 8.89526e-06 - 6 109.47 0.000782528 ----------------- Step 125000 ----- CPU = 348.7776 (sec) ---------------- -TotEng = -3357.4529 KinEng = 617.6187 Temp = 285.1353 -PotEng = -3975.0717 E_bond = 1.2244 E_angle = 2.5256 -E_dihed = 0.5909 E_impro = 0.0000 E_vdwl = 728.3795 -E_coul = 14944.5598 E_long = -19652.3518 Press = -1011.9332 -Volume = 11072.2143 + 5 1.00005 3.72393e-06 + 6 109.47 0.000357467 +---------------- Step 15000 ----- CPU = 49.5134 (sec) ---------------- +TotEng = -3344.4972 KinEng = 644.0539 Temp = 297.3395 +PotEng = -3988.5510 E_bond = 0.1152 E_angle = 5.4517 +E_dihed = 0.1351 E_impro = 0.0000 E_vdwl = 752.1006 +E_coul = 14903.2874 E_long = -19649.6410 Press = 104.9043 +Volume = 10717.3651 +SHAKE stats (type/ave/delta) on step 20000 + 2 1.09001 3.43197e-07 + 4 0.94501 0 + 5 1.00001 5.12419e-06 + 6 109.47 0.000411278 +---------------- Step 20000 ----- CPU = 67.1059 (sec) ---------------- +TotEng = -3309.9311 KinEng = 634.0117 Temp = 292.7034 +PotEng = -3943.9428 E_bond = 0.6549 E_angle = 1.2339 +E_dihed = 1.4649 E_impro = 0.0000 E_vdwl = 766.6046 +E_coul = 14936.4086 E_long = -19650.3097 Press = 214.5901 +Volume = 11091.3747 +SHAKE stats (type/ave/delta) on step 25000 + 2 1.09004 9.44767e-07 + 4 0.945034 0 + 5 1.00004 7.71601e-06 + 6 109.47 0.000758835 +---------------- Step 25000 ----- CPU = 84.7998 (sec) ---------------- +TotEng = -3338.0595 KinEng = 640.1397 Temp = 295.5325 +PotEng = -3978.1992 E_bond = 0.0661 E_angle = 3.7442 +E_dihed = 0.8700 E_impro = 0.0000 E_vdwl = 775.9187 +E_coul = 14890.8203 E_long = -19649.6185 Press = 423.7909 +Volume = 10944.7617 +SHAKE stats (type/ave/delta) on step 30000 + 2 1.09007 4.21852e-07 + 4 0.945056 0 + 5 1.00006 9.44963e-06 + 6 109.47 0.000665256 +---------------- Step 30000 ----- CPU = 102.3755 (sec) ---------------- +TotEng = -3391.5598 KinEng = 616.2131 Temp = 284.4863 +PotEng = -4007.7729 E_bond = 0.3056 E_angle = 2.1883 +E_dihed = 0.7246 E_impro = 0.0000 E_vdwl = 754.9919 +E_coul = 14885.3389 E_long = -19651.3222 Press = -662.2072 +Volume = 11061.7817 +SHAKE stats (type/ave/delta) on step 35000 + 2 1.08996 3.26781e-07 + 4 0.944964 0 + 5 0.999963 3.9358e-06 + 6 109.47 0.000373719 +---------------- Step 35000 ----- CPU = 120.4026 (sec) ---------------- +TotEng = -3358.6341 KinEng = 631.8835 Temp = 291.7208 +PotEng = -3990.5175 E_bond = 0.2743 E_angle = 4.7829 +E_dihed = 0.9861 E_impro = 0.0000 E_vdwl = 789.7555 +E_coul = 14864.3189 E_long = -19650.6352 Press = 41.6126 +Volume = 11256.4284 +SHAKE stats (type/ave/delta) on step 40000 + 2 1.08994 1.46769e-07 + 4 0.944945 0 + 5 0.999942 7.93499e-06 + 6 109.47 0.0007454 +---------------- Step 40000 ----- CPU = 138.0731 (sec) ---------------- +TotEng = -3351.1067 KinEng = 639.0888 Temp = 295.0473 +PotEng = -3990.1954 E_bond = 0.3839 E_angle = 1.7442 +E_dihed = 0.0891 E_impro = 0.0000 E_vdwl = 725.4727 +E_coul = 14934.0757 E_long = -19651.9610 Press = -526.9546 +Volume = 10908.5939 +SHAKE stats (type/ave/delta) on step 45000 + 2 1.09003 3.51262e-07 + 4 0.945027 0 + 5 1.00003 5.21681e-06 + 6 109.47 0.000455042 +---------------- Step 45000 ----- CPU = 155.1258 (sec) ---------------- +TotEng = -3311.0759 KinEng = 650.4957 Temp = 300.3135 +PotEng = -3961.5715 E_bond = 0.0533 E_angle = 2.2809 +E_dihed = 1.0644 E_impro = 0.0000 E_vdwl = 787.3174 +E_coul = 14898.9505 E_long = -19651.2380 Press = 780.4593 +Volume = 10928.0661 +SHAKE stats (type/ave/delta) on step 50000 + 2 1.09003 1.55424e-06 + 4 0.945026 0 + 5 1.00003 5.91747e-06 + 6 109.47 0.000496714 +---------------- Step 50000 ----- CPU = 172.8356 (sec) ---------------- +TotEng = -3405.5296 KinEng = 605.1197 Temp = 279.3649 +PotEng = -4010.6493 E_bond = 0.1066 E_angle = 3.1506 +E_dihed = 0.8105 E_impro = 0.0000 E_vdwl = 713.9830 +E_coul = 14920.1399 E_long = -19648.8399 Press = -986.0807 +Volume = 10836.7154 +SHAKE stats (type/ave/delta) on step 55000 + 2 1.08984 2.70595e-07 + 4 0.944865 0 + 5 0.999858 4.88512e-06 + 6 109.47 0.000381783 +---------------- Step 55000 ----- CPU = 190.9093 (sec) ---------------- +TotEng = -3335.7217 KinEng = 661.9364 Temp = 305.5954 +PotEng = -3997.6581 E_bond = 0.0220 E_angle = 4.3308 +E_dihed = 0.9005 E_impro = 0.0000 E_vdwl = 779.9565 +E_coul = 14868.1627 E_long = -19651.0306 Press = 413.5567 +Volume = 10844.9303 +SHAKE stats (type/ave/delta) on step 60000 + 2 1.08999 5.97122e-07 + 4 0.944996 0 + 5 0.999997 6.03831e-06 + 6 109.47 0.000686328 +---------------- Step 60000 ----- CPU = 208.1025 (sec) ---------------- +TotEng = -3327.0969 KinEng = 660.0552 Temp = 304.7269 +PotEng = -3987.1521 E_bond = 0.8225 E_angle = 5.6257 +E_dihed = 0.5016 E_impro = 0.0000 E_vdwl = 740.6608 +E_coul = 14912.5846 E_long = -19647.3472 Press = -473.2737 +Volume = 11096.9871 +SHAKE stats (type/ave/delta) on step 65000 + 2 1.09007 8.25332e-07 + 4 0.94506 0 + 5 1.00006 7.0045e-06 + 6 109.47 0.000583107 +---------------- Step 65000 ----- CPU = 224.9658 (sec) ---------------- +TotEng = -3408.2167 KinEng = 612.6880 Temp = 282.8589 +PotEng = -4020.9047 E_bond = 0.8594 E_angle = 6.5944 +E_dihed = 1.6574 E_impro = 0.0000 E_vdwl = 768.4024 +E_coul = 14852.1041 E_long = -19650.5225 Press = -188.4155 +Volume = 10978.7646 +SHAKE stats (type/ave/delta) on step 70000 + 2 1.09009 8.5687e-07 + 4 0.945078 0 + 5 1.00008 7.76019e-06 + 6 109.47 0.000550077 +---------------- Step 70000 ----- CPU = 242.1117 (sec) ---------------- +TotEng = -3390.7158 KinEng = 668.6482 Temp = 308.6940 +PotEng = -4059.3640 E_bond = 2.0285 E_angle = 3.5723 +E_dihed = 0.1116 E_impro = 0.0000 E_vdwl = 824.1538 +E_coul = 14760.0387 E_long = -19649.2689 Press = 638.7814 +Volume = 10909.0596 +SHAKE stats (type/ave/delta) on step 75000 + 2 1.08992 3.92282e-06 + 4 0.944932 0 + 5 0.999928 9.85224e-06 + 6 109.47 0.000806091 +---------------- Step 75000 ----- CPU = 259.2603 (sec) ---------------- +TotEng = -3326.3563 KinEng = 660.6461 Temp = 304.9996 +PotEng = -3987.0023 E_bond = 0.4199 E_angle = 4.3101 +E_dihed = 0.9664 E_impro = 0.0000 E_vdwl = 709.1912 +E_coul = 14943.2447 E_long = -19645.1346 Press = -1045.4865 +Volume = 11010.7935 +SHAKE stats (type/ave/delta) on step 80000 + 2 1.08989 1.41585e-06 + 4 0.944904 0 + 5 0.9999 7.51051e-06 + 6 109.47 0.000612755 +---------------- Step 80000 ----- CPU = 276.4703 (sec) ---------------- +TotEng = -3309.1676 KinEng = 659.4792 Temp = 304.4609 +PotEng = -3968.6468 E_bond = 2.0108 E_angle = 5.7642 +E_dihed = 0.3411 E_impro = 0.0000 E_vdwl = 777.5091 +E_coul = 14895.8826 E_long = -19650.1546 Press = 242.6489 +Volume = 11001.1983 +SHAKE stats (type/ave/delta) on step 85000 + 2 1.08996 2.96327e-06 + 4 0.944961 0 + 5 0.99996 8.41247e-06 + 6 109.47 0.000701393 +---------------- Step 85000 ----- CPU = 293.6905 (sec) ---------------- +TotEng = -3384.0361 KinEng = 618.2097 Temp = 285.4081 +PotEng = -4002.2458 E_bond = 1.3690 E_angle = 5.1838 +E_dihed = 0.4598 E_impro = 0.0000 E_vdwl = 747.0303 +E_coul = 14893.7266 E_long = -19650.0153 Press = -353.8847 +Volume = 10934.6493 +SHAKE stats (type/ave/delta) on step 90000 + 2 1.09002 1.24769e-06 + 4 0.945015 0 + 5 1.00002 6.08765e-06 + 6 109.47 0.000520392 +---------------- Step 90000 ----- CPU = 310.5981 (sec) ---------------- +TotEng = -3382.1917 KinEng = 651.2562 Temp = 300.6646 +PotEng = -4033.4479 E_bond = 0.6709 E_angle = 6.8962 +E_dihed = 0.1998 E_impro = 0.0000 E_vdwl = 780.5830 +E_coul = 14827.2431 E_long = -19649.0409 Press = 16.2704 +Volume = 11043.7827 +SHAKE stats (type/ave/delta) on step 95000 + 2 1.08994 7.76933e-07 + 4 0.944947 0 + 5 0.999945 5.97197e-06 + 6 109.47 0.000487747 +---------------- Step 95000 ----- CPU = 327.5650 (sec) ---------------- +TotEng = -3354.6839 KinEng = 629.3995 Temp = 290.5741 +PotEng = -3984.0834 E_bond = 1.5087 E_angle = 4.0078 +E_dihed = 1.3620 E_impro = 0.0000 E_vdwl = 771.4224 +E_coul = 14887.2213 E_long = -19649.6055 Press = 43.3436 +Volume = 10885.3772 +SHAKE stats (type/ave/delta) on step 100000 + 2 1.08993 2.38655e-06 + 4 0.944939 0 + 5 0.999936 8.40877e-06 + 6 109.47 0.000774383 +---------------- Step 100000 ----- CPU = 344.4656 (sec) ---------------- +TotEng = -3368.4117 KinEng = 634.6483 Temp = 292.9973 +PotEng = -4003.0599 E_bond = 3.5802 E_angle = 4.0412 +E_dihed = 1.5829 E_impro = 0.0000 E_vdwl = 808.6192 +E_coul = 14826.3345 E_long = -19647.2178 Press = 1077.8095 +Volume = 10993.9730 +SHAKE stats (type/ave/delta) on step 105000 + 2 1.08989 1.07731e-06 + 4 0.944904 0 + 5 0.999899 3.53588e-06 + 6 109.47 0.000363903 +---------------- Step 105000 ----- CPU = 361.5267 (sec) ---------------- +TotEng = -3347.7531 KinEng = 645.0285 Temp = 297.7895 +PotEng = -3992.7815 E_bond = 0.1983 E_angle = 2.0272 +E_dihed = 1.4923 E_impro = 0.0000 E_vdwl = 762.4437 +E_coul = 14890.3386 E_long = -19649.2816 Press = -61.7665 +Volume = 11123.6463 +SHAKE stats (type/ave/delta) on step 110000 + 2 1.08991 6.82986e-07 + 4 0.944919 0 + 5 0.999915 3.9066e-06 + 6 109.47 0.00040522 +---------------- Step 110000 ----- CPU = 378.3727 (sec) ---------------- +TotEng = -3316.4516 KinEng = 648.9796 Temp = 299.6136 +PotEng = -3965.4312 E_bond = 0.3206 E_angle = 3.0437 +E_dihed = 0.7646 E_impro = 0.0000 E_vdwl = 783.9336 +E_coul = 14897.9694 E_long = -19651.4631 Press = 383.9889 +Volume = 11111.1625 +SHAKE stats (type/ave/delta) on step 115000 + 2 1.09002 2.02903e-06 + 4 0.945013 0 + 5 1.00001 6.82439e-06 + 6 109.47 0.000650583 +---------------- Step 115000 ----- CPU = 395.5907 (sec) ---------------- +TotEng = -3293.3012 KinEng = 690.5597 Temp = 318.8098 +PotEng = -3983.8610 E_bond = 0.1719 E_angle = 5.9061 +E_dihed = 0.0690 E_impro = 0.0000 E_vdwl = 764.2629 +E_coul = 14896.0334 E_long = -19650.3043 Press = 381.4598 +Volume = 10797.4638 +SHAKE stats (type/ave/delta) on step 120000 + 2 1.09004 6.77706e-07 + 4 0.945036 0 + 5 1.00004 4.74544e-06 + 6 109.47 0.000427904 +---------------- Step 120000 ----- CPU = 412.7091 (sec) ---------------- +TotEng = -3369.6446 KinEng = 651.4555 Temp = 300.7566 +PotEng = -4021.1001 E_bond = 1.6510 E_angle = 5.3099 +E_dihed = 0.6253 E_impro = 0.0000 E_vdwl = 751.0759 +E_coul = 14870.9262 E_long = -19650.6884 Press = -428.2295 +Volume = 11043.9712 +SHAKE stats (type/ave/delta) on step 125000 + 2 1.09 3.83817e-06 + 4 0.945 0 + 5 1 6.45836e-06 + 6 109.47 0.000698506 +---------------- Step 125000 ----- CPU = 430.1702 (sec) ---------------- +TotEng = -3301.3982 KinEng = 646.4921 Temp = 298.4652 +PotEng = -3947.8903 E_bond = 0.6267 E_angle = 6.0742 +E_dihed = 0.4229 E_impro = 0.0000 E_vdwl = 714.0721 +E_coul = 14982.2247 E_long = -19651.3109 Press = -490.0232 +Volume = 10941.1052 SHAKE stats (type/ave/delta) on step 130000 - 2 1.09001 7.02353e-07 - 4 0.945012 0 - 5 1.00001 5.03105e-06 - 6 109.47 0.000434058 ----------------- Step 130000 ----- CPU = 362.5011 (sec) ---------------- -TotEng = -3330.1957 KinEng = 673.4597 Temp = 310.9153 -PotEng = -4003.6554 E_bond = 0.2676 E_angle = 5.5029 -E_dihed = 0.1577 E_impro = 0.0000 E_vdwl = 823.1459 -E_coul = 14816.0943 E_long = -19648.8239 Press = 1250.9604 -Volume = 10842.2464 + 2 1.09006 1.6549e-06 + 4 0.945053 0 + 5 1.00006 6.21817e-06 + 6 109.47 0.000533381 +---------------- Step 130000 ----- CPU = 447.5307 (sec) ---------------- +TotEng = -3420.6850 KinEng = 599.3010 Temp = 276.6785 +PotEng = -4019.9860 E_bond = 2.2410 E_angle = 3.3364 +E_dihed = 0.4715 E_impro = 0.0000 E_vdwl = 735.6483 +E_coul = 14887.0377 E_long = -19648.7210 Press = -741.5765 +Volume = 10837.9588 SHAKE stats (type/ave/delta) on step 135000 - 2 1.09001 4.08332e-07 - 4 0.945011 0 - 5 1.00001 4.44922e-06 - 6 109.47 0.000444651 ----------------- Step 135000 ----- CPU = 376.5216 (sec) ---------------- -TotEng = -3363.6945 KinEng = 637.0354 Temp = 294.0993 -PotEng = -4000.7299 E_bond = 0.7266 E_angle = 2.2873 -E_dihed = 0.5448 E_impro = 0.0000 E_vdwl = 810.2587 -E_coul = 14835.7102 E_long = -19650.2575 Press = 972.6827 -Volume = 10949.6488 + 2 1.08991 3.15978e-06 + 4 0.944916 0 + 5 0.999915 9.78139e-06 + 6 109.47 0.000801012 +---------------- Step 135000 ----- CPU = 464.9882 (sec) ---------------- +TotEng = -3392.1878 KinEng = 641.7313 Temp = 296.2673 +PotEng = -4033.9192 E_bond = 1.4786 E_angle = 4.7596 +E_dihed = 0.1500 E_impro = 0.0000 E_vdwl = 807.6927 +E_coul = 14800.7139 E_long = -19648.7140 Press = 980.1387 +Volume = 10767.9524 SHAKE stats (type/ave/delta) on step 140000 - 2 1.09011 8.57841e-07 - 4 0.945096 0 - 5 1.0001 5.11795e-06 - 6 109.47 0.000422499 ----------------- Step 140000 ----- CPU = 390.2789 (sec) ---------------- -TotEng = -3337.2582 KinEng = 644.1550 Temp = 297.3862 -PotEng = -3981.4132 E_bond = 0.3375 E_angle = 2.9838 -E_dihed = 0.3700 E_impro = 0.0000 E_vdwl = 742.1679 -E_coul = 14923.0258 E_long = -19650.2983 Press = -482.1533 -Volume = 11189.3715 + 2 1.08994 1.74402e-07 + 4 0.944949 0 + 5 0.999947 4.43585e-06 + 6 109.47 0.000406818 +---------------- Step 140000 ----- CPU = 482.5554 (sec) ---------------- +TotEng = -3273.9320 KinEng = 662.9852 Temp = 306.0795 +PotEng = -3936.9172 E_bond = 0.8083 E_angle = 3.9908 +E_dihed = 0.2723 E_impro = 0.0000 E_vdwl = 713.2497 +E_coul = 14994.4545 E_long = -19649.6927 Press = -830.5314 +Volume = 11001.1616 SHAKE stats (type/ave/delta) on step 145000 - 2 1.08991 7.10909e-07 - 4 0.944925 0 - 5 0.999921 5.31047e-06 - 6 109.47 0.000404097 ----------------- Step 145000 ----- CPU = 404.2403 (sec) ---------------- -TotEng = -3348.3359 KinEng = 642.4030 Temp = 296.5774 -PotEng = -3990.7389 E_bond = 0.7204 E_angle = 3.6886 -E_dihed = 0.4275 E_impro = 0.0000 E_vdwl = 708.4117 -E_coul = 14944.0093 E_long = -19647.9965 Press = -1309.4007 -Volume = 11190.6891 + 2 1.09002 2.43032e-06 + 4 0.945017 0 + 5 1.00002 8.24299e-06 + 6 109.47 0.000529566 +---------------- Step 145000 ----- CPU = 500.1712 (sec) ---------------- +TotEng = -3340.6528 KinEng = 659.9184 Temp = 304.6637 +PotEng = -4000.5713 E_bond = 2.4279 E_angle = 3.3008 +E_dihed = 0.2371 E_impro = 0.0000 E_vdwl = 729.5639 +E_coul = 14913.5256 E_long = -19649.6266 Press = -1026.7070 +Volume = 10960.0590 SHAKE stats (type/ave/delta) on step 150000 - 2 1.09007 3.07556e-06 - 4 0.945062 0 - 5 1.00007 1.03352e-05 - 6 109.47 0.000730969 ----------------- Step 150000 ----- CPU = 417.5763 (sec) ---------------- -TotEng = -3370.2647 KinEng = 642.3789 Temp = 296.5663 -PotEng = -4012.6436 E_bond = 0.1979 E_angle = 4.7501 -E_dihed = 0.4435 E_impro = 0.0000 E_vdwl = 777.3831 -E_coul = 14855.2441 E_long = -19650.6624 Press = -188.7976 -Volume = 11114.2076 + 2 1.0899 4.57602e-08 + 4 0.944911 0 + 5 0.999907 4.07138e-06 + 6 109.47 0.000325138 +---------------- Step 150000 ----- CPU = 517.9295 (sec) ---------------- +TotEng = -3341.6702 KinEng = 657.1387 Temp = 303.3804 +PotEng = -3998.8089 E_bond = 0.7359 E_angle = 1.7851 +E_dihed = 1.3124 E_impro = 0.0000 E_vdwl = 777.8366 +E_coul = 14870.1765 E_long = -19650.6554 Press = 412.0281 +Volume = 10688.6866 SHAKE stats (type/ave/delta) on step 155000 - 2 1.0901 2.2078e-06 - 4 0.945086 0 - 5 1.00009 4.97559e-06 - 6 109.47 0.000543654 ----------------- Step 155000 ----- CPU = 431.4903 (sec) ---------------- -TotEng = -3282.5877 KinEng = 700.6744 Temp = 323.4795 -PotEng = -3983.2621 E_bond = 0.7349 E_angle = 4.9854 -E_dihed = 1.5244 E_impro = 0.0000 E_vdwl = 747.2707 -E_coul = 14910.0092 E_long = -19647.7866 Press = -211.3977 -Volume = 11095.4243 -SHAKE stats (type/ave/delta) on step 160000 - 2 1.08998 7.32266e-06 - 4 0.944985 0 - 5 0.999978 1.36451e-05 - 6 109.47 0.00150335 ----------------- Step 160000 ----- CPU = 445.3263 (sec) ---------------- -TotEng = -3325.4104 KinEng = 657.7665 Temp = 303.6702 -PotEng = -3983.1769 E_bond = 0.1532 E_angle = 2.7782 -E_dihed = 0.2772 E_impro = 0.0000 E_vdwl = 774.7525 -E_coul = 14887.2442 E_long = -19648.3822 Press = 211.2838 -Volume = 10993.5305 -SHAKE stats (type/ave/delta) on step 165000 - 2 1.08998 4.06926e-06 - 4 0.944987 0 - 5 0.999987 5.55644e-06 - 6 109.47 0.000638482 ----------------- Step 165000 ----- CPU = 459.7315 (sec) ---------------- -TotEng = -3364.4139 KinEng = 665.2933 Temp = 307.1451 -PotEng = -4029.7072 E_bond = 0.6823 E_angle = 6.8172 -E_dihed = 0.7759 E_impro = 0.0000 E_vdwl = 789.2882 -E_coul = 14822.6703 E_long = -19649.9411 Press = 228.3229 -Volume = 10915.7600 -SHAKE stats (type/ave/delta) on step 170000 - 2 1.09002 3.02821e-06 - 4 0.945023 0 - 5 1.00002 7.70476e-06 - 6 109.47 0.000869178 ----------------- Step 170000 ----- CPU = 473.8199 (sec) ---------------- -TotEng = -3295.9072 KinEng = 630.1211 Temp = 290.9072 -PotEng = -3926.0283 E_bond = 0.2178 E_angle = 5.1358 -E_dihed = 0.5623 E_impro = 0.0000 E_vdwl = 702.2632 -E_coul = 15016.6185 E_long = -19650.8258 Press = -1027.4542 -Volume = 11244.6115 -SHAKE stats (type/ave/delta) on step 175000 - 2 1.08999 1.04569e-06 - 4 0.944989 0 - 5 0.999989 4.86035e-06 - 6 109.47 0.000434028 ----------------- Step 175000 ----- CPU = 487.5767 (sec) ---------------- -TotEng = -3390.4514 KinEng = 641.3684 Temp = 296.0997 -PotEng = -4031.8198 E_bond = 1.7247 E_angle = 5.3118 -E_dihed = 0.7177 E_impro = 0.0000 E_vdwl = 856.8771 -E_coul = 14755.7174 E_long = -19652.1685 Press = 1431.6275 -Volume = 10937.7143 -SHAKE stats (type/ave/delta) on step 180000 - 2 1.09006 2.43318e-07 - 4 0.945049 0 - 5 1.00005 4.26032e-06 - 6 109.47 0.000383628 ----------------- Step 180000 ----- CPU = 501.3849 (sec) ---------------- -TotEng = -3331.4308 KinEng = 648.9228 Temp = 299.5874 -PotEng = -3980.3536 E_bond = 0.2534 E_angle = 4.1543 -E_dihed = 0.2804 E_impro = 0.0000 E_vdwl = 764.1688 -E_coul = 14899.3163 E_long = -19648.5268 Press = 295.0880 -Volume = 10807.5421 -SHAKE stats (type/ave/delta) on step 185000 - 2 1.08997 1.55307e-06 - 4 0.944975 0 - 5 0.999975 7.60097e-06 - 6 109.47 0.000928246 ----------------- Step 185000 ----- CPU = 516.2138 (sec) ---------------- -TotEng = -3354.5866 KinEng = 642.7148 Temp = 296.7213 -PotEng = -3997.3014 E_bond = 0.3821 E_angle = 3.0391 -E_dihed = 1.5072 E_impro = 0.0000 E_vdwl = 786.9071 -E_coul = 14860.7765 E_long = -19649.9133 Press = 135.8794 -Volume = 11125.5102 -SHAKE stats (type/ave/delta) on step 190000 - 2 1.09008 1.5035e-06 - 4 0.945065 0 - 5 1.00007 7.79605e-06 - 6 109.47 0.000744491 ----------------- Step 190000 ----- CPU = 529.8604 (sec) ---------------- -TotEng = -3359.3202 KinEng = 639.8577 Temp = 295.4023 -PotEng = -3999.1778 E_bond = 0.3782 E_angle = 2.6374 -E_dihed = 1.2410 E_impro = 0.0000 E_vdwl = 743.6076 -E_coul = 14902.5024 E_long = -19649.5445 Press = -421.5159 -Volume = 10956.9466 -SHAKE stats (type/ave/delta) on step 195000 - 2 1.09 2.27314e-06 - 4 0.945001 0 - 5 1 8.30942e-06 - 6 109.47 0.000519371 ----------------- Step 195000 ----- CPU = 543.5638 (sec) ---------------- -TotEng = -3343.1973 KinEng = 639.0849 Temp = 295.0455 -PotEng = -3982.2822 E_bond = 0.2902 E_angle = 2.4499 -E_dihed = 0.6584 E_impro = 0.0000 E_vdwl = 747.5511 -E_coul = 14916.5212 E_long = -19649.7530 Press = -521.3888 -Volume = 11053.8694 -SHAKE stats (type/ave/delta) on step 200000 - 2 1.08999 2.66266e-06 - 4 0.944993 0 - 5 0.999993 1.23341e-05 - 6 109.47 0.00115295 ----------------- Step 200000 ----- CPU = 557.3859 (sec) ---------------- -TotEng = -3296.3101 KinEng = 674.7992 Temp = 311.5337 -PotEng = -3971.1093 E_bond = 2.0615 E_angle = 2.7525 -E_dihed = 0.5768 E_impro = 0.0000 E_vdwl = 777.5302 -E_coul = 14894.7604 E_long = -19648.7907 Press = 324.9607 -Volume = 10989.9796 -SHAKE stats (type/ave/delta) on step 205000 - 2 1.08992 1.84334e-06 - 4 0.944929 0 - 5 0.999925 6.48964e-06 - 6 109.47 0.000473632 ----------------- Step 205000 ----- CPU = 571.3763 (sec) ---------------- -TotEng = -3340.4846 KinEng = 644.8090 Temp = 297.6882 -PotEng = -3985.2937 E_bond = 0.4740 E_angle = 4.7809 -E_dihed = 0.1682 E_impro = 0.0000 E_vdwl = 731.6626 -E_coul = 14926.5644 E_long = -19648.9437 Press = -918.3083 -Volume = 11070.2234 -SHAKE stats (type/ave/delta) on step 210000 - 2 1.09007 1.20779e-06 - 4 0.945057 0 - 5 1.00006 8.60072e-06 - 6 109.47 0.000557613 ----------------- Step 210000 ----- CPU = 585.3097 (sec) ---------------- -TotEng = -3316.1322 KinEng = 642.1276 Temp = 296.4502 -PotEng = -3958.2598 E_bond = 0.1961 E_angle = 5.0822 -E_dihed = 0.3652 E_impro = 0.0000 E_vdwl = 724.8582 -E_coul = 14960.4089 E_long = -19649.1704 Press = -773.9114 -Volume = 11134.9409 -SHAKE stats (type/ave/delta) on step 215000 - 2 1.08999 2.29514e-06 - 4 0.944994 0 - 5 0.999994 1.0241e-05 - 6 109.47 0.00101298 ----------------- Step 215000 ----- CPU = 598.9831 (sec) ---------------- -TotEng = -3300.9811 KinEng = 656.0722 Temp = 302.8880 -PotEng = -3957.0533 E_bond = 0.6895 E_angle = 4.2681 -E_dihed = 0.8383 E_impro = 0.0000 E_vdwl = 712.6716 -E_coul = 14975.0425 E_long = -19650.5633 Press = -579.7389 -Volume = 11053.1629 -SHAKE stats (type/ave/delta) on step 220000 - 2 1.09003 5.07627e-07 - 4 0.945023 0 - 5 1.00003 4.14128e-06 - 6 109.47 0.000438383 ----------------- Step 220000 ----- CPU = 613.2593 (sec) ---------------- -TotEng = -3388.5304 KinEng = 625.9545 Temp = 288.9836 -PotEng = -4014.4849 E_bond = 0.2072 E_angle = 2.7761 -E_dihed = 1.2751 E_impro = 0.0000 E_vdwl = 742.8499 -E_coul = 14888.1238 E_long = -19649.7168 Press = -836.8201 -Volume = 10991.1238 -SHAKE stats (type/ave/delta) on step 225000 - 2 1.09015 6.45613e-07 - 4 0.94513 0 - 5 1.00014 5.17889e-06 - 6 109.47 0.000484222 ----------------- Step 225000 ----- CPU = 627.1137 (sec) ---------------- -TotEng = -3341.3622 KinEng = 609.7515 Temp = 281.5032 -PotEng = -3951.1137 E_bond = 0.0644 E_angle = 4.1736 -E_dihed = 0.1078 E_impro = 0.0000 E_vdwl = 718.6000 -E_coul = 14975.4459 E_long = -19649.5054 Press = -390.3812 -Volume = 10957.2794 -SHAKE stats (type/ave/delta) on step 230000 - 2 1.08993 4.70729e-07 - 4 0.944935 0 - 5 0.999933 4.1223e-06 - 6 109.47 0.00040649 ----------------- Step 230000 ----- CPU = 640.9965 (sec) ---------------- -TotEng = -3311.6026 KinEng = 642.2853 Temp = 296.5231 -PotEng = -3953.8879 E_bond = 0.4440 E_angle = 1.9964 -E_dihed = 0.3674 E_impro = 0.0000 E_vdwl = 806.2588 -E_coul = 14887.3222 E_long = -19650.2768 Press = 821.3161 -Volume = 11128.6232 -SHAKE stats (type/ave/delta) on step 235000 - 2 1.08993 6.3389e-07 - 4 0.944941 0 - 5 0.999938 6.32547e-06 - 6 109.47 0.00051401 ----------------- Step 235000 ----- CPU = 655.3303 (sec) ---------------- -TotEng = -3339.1675 KinEng = 657.5262 Temp = 303.5593 -PotEng = -3996.6937 E_bond = 0.0720 E_angle = 2.4362 -E_dihed = 0.8178 E_impro = 0.0000 E_vdwl = 765.8186 -E_coul = 14883.3096 E_long = -19649.1478 Press = 181.6303 -Volume = 10869.6264 -SHAKE stats (type/ave/delta) on step 240000 - 2 1.09007 2.06165e-06 + 2 1.09007 4.01621e-06 4 0.945063 0 - 5 1.00007 6.36741e-06 - 6 109.47 0.000613765 ----------------- Step 240000 ----- CPU = 669.1066 (sec) ---------------- -TotEng = -3382.6862 KinEng = 639.3156 Temp = 295.1520 -PotEng = -4022.0018 E_bond = 0.2172 E_angle = 2.2470 -E_dihed = 1.2526 E_impro = 0.0000 E_vdwl = 715.8989 -E_coul = 14905.8435 E_long = -19647.4611 Press = -1275.5402 -Volume = 11122.6618 -SHAKE stats (type/ave/delta) on step 245000 - 2 1.08995 1.4805e-06 - 4 0.944954 0 - 5 0.999953 4.90875e-06 - 6 109.47 0.000437916 ----------------- Step 245000 ----- CPU = 683.1862 (sec) ---------------- -TotEng = -3328.4127 KinEng = 656.4786 Temp = 303.0756 -PotEng = -3984.8913 E_bond = 0.3547 E_angle = 3.2631 -E_dihed = 0.1987 E_impro = 0.0000 E_vdwl = 772.4276 -E_coul = 14888.0933 E_long = -19649.2287 Press = 172.6174 -Volume = 11030.7467 -SHAKE stats (type/ave/delta) on step 250000 - 2 1.09006 5.9031e-06 + 5 1.00007 9.4019e-06 + 6 109.47 0.000988707 +---------------- Step 155000 ----- CPU = 535.3409 (sec) ---------------- +TotEng = -3268.1824 KinEng = 685.9467 Temp = 316.6801 +PotEng = -3954.1291 E_bond = 0.1634 E_angle = 4.2250 +E_dihed = 0.5435 E_impro = 0.0000 E_vdwl = 804.9119 +E_coul = 14885.2183 E_long = -19649.1912 Press = 1106.1563 +Volume = 10881.4114 +SHAKE stats (type/ave/delta) on step 160000 + 2 1.08999 2.40679e-07 + 4 0.944989 1.66533e-15 + 5 0.999989 3.64342e-06 + 6 109.47 0.000393227 +---------------- Step 160000 ----- CPU = 552.3729 (sec) ---------------- +TotEng = -3344.2221 KinEng = 649.9582 Temp = 300.0654 +PotEng = -3994.1803 E_bond = 0.1200 E_angle = 2.9921 +E_dihed = 0.7391 E_impro = 0.0000 E_vdwl = 732.8519 +E_coul = 14919.1011 E_long = -19649.9845 Press = -1094.8825 +Volume = 11217.2060 +SHAKE stats (type/ave/delta) on step 165000 + 2 1.08996 3.09856e-07 + 4 0.944963 0 + 5 0.999962 4.81445e-06 + 6 109.47 0.000430668 +---------------- Step 165000 ----- CPU = 569.7709 (sec) ---------------- +TotEng = -3372.7946 KinEng = 634.9163 Temp = 293.1210 +PotEng = -4007.7109 E_bond = 0.0183 E_angle = 2.5214 +E_dihed = 0.2068 E_impro = 0.0000 E_vdwl = 795.1565 +E_coul = 14844.9702 E_long = -19650.5841 Press = 772.6463 +Volume = 10815.0042 +SHAKE stats (type/ave/delta) on step 170000 + 2 1.09014 8.41431e-06 + 4 0.945123 0 + 5 1.00013 1.75283e-05 + 6 109.47 0.00194594 +---------------- Step 170000 ----- CPU = 587.2414 (sec) ---------------- +TotEng = -3293.0110 KinEng = 674.3151 Temp = 311.3102 +PotEng = -3967.3261 E_bond = 1.1090 E_angle = 1.5340 +E_dihed = 0.0839 E_impro = 0.0000 E_vdwl = 755.1740 +E_coul = 14924.5198 E_long = -19649.7467 Press = -12.4336 +Volume = 11042.2954 +SHAKE stats (type/ave/delta) on step 175000 + 2 1.09005 2.8015e-07 + 4 0.945044 0 + 5 1.00005 4.1323e-06 + 6 109.47 0.00037117 +---------------- Step 175000 ----- CPU = 604.4812 (sec) ---------------- +TotEng = -3354.9597 KinEng = 658.8993 Temp = 304.1932 +PotEng = -4013.8590 E_bond = 0.0548 E_angle = 4.1504 +E_dihed = 1.7996 E_impro = 0.0000 E_vdwl = 778.6539 +E_coul = 14850.5151 E_long = -19649.0328 Press = 85.1879 +Volume = 10887.5972 +SHAKE stats (type/ave/delta) on step 180000 + 2 1.0899 3.43169e-07 + 4 0.944911 0 + 5 0.999907 4.10871e-06 + 6 109.47 0.00039223 +---------------- Step 180000 ----- CPU = 621.8033 (sec) ---------------- +TotEng = -3388.2749 KinEng = 627.9050 Temp = 289.8841 +PotEng = -4016.1799 E_bond = 0.1967 E_angle = 4.0101 +E_dihed = 0.2173 E_impro = 0.0000 E_vdwl = 826.4748 +E_coul = 14803.9250 E_long = -19651.0038 Press = 732.6438 +Volume = 11096.3903 +SHAKE stats (type/ave/delta) on step 185000 + 2 1.08995 1.11857e-06 + 4 0.944959 0 + 5 0.999957 7.67936e-06 + 6 109.47 0.00074596 +---------------- Step 185000 ----- CPU = 638.7620 (sec) ---------------- +TotEng = -3303.4276 KinEng = 689.2313 Temp = 318.1965 +PotEng = -3992.6589 E_bond = 0.0279 E_angle = 4.4099 +E_dihed = 0.1738 E_impro = 0.0000 E_vdwl = 768.3534 +E_coul = 14883.1164 E_long = -19648.7403 Press = 421.9794 +Volume = 10698.9744 +SHAKE stats (type/ave/delta) on step 190000 + 2 1.08998 2.00377e-07 + 4 0.944979 0 + 5 0.999979 5.65583e-06 + 6 109.47 0.000413439 +---------------- Step 190000 ----- CPU = 655.9059 (sec) ---------------- +TotEng = -3395.0549 KinEng = 655.7597 Temp = 302.7437 +PotEng = -4050.8145 E_bond = 0.3446 E_angle = 0.9518 +E_dihed = 1.1669 E_impro = 0.0000 E_vdwl = 757.1329 +E_coul = 14840.5175 E_long = -19650.9282 Press = -394.6404 +Volume = 10945.8486 +SHAKE stats (type/ave/delta) on step 195000 + 2 1.08988 1.81693e-07 + 4 0.944896 0 + 5 0.999891 4.43252e-06 + 6 109.47 0.000479856 +---------------- Step 195000 ----- CPU = 673.2620 (sec) ---------------- +TotEng = -3293.3679 KinEng = 648.5055 Temp = 299.3947 +PotEng = -3941.8734 E_bond = 0.0128 E_angle = 3.4588 +E_dihed = 0.2560 E_impro = 0.0000 E_vdwl = 757.1539 +E_coul = 14946.9551 E_long = -19649.7102 Press = 229.8832 +Volume = 11079.8726 +SHAKE stats (type/ave/delta) on step 200000 + 2 1.08993 1.66399e-06 + 4 0.944939 0 + 5 0.999936 1.72712e-05 + 6 109.47 0.00141545 +---------------- Step 200000 ----- CPU = 690.6214 (sec) ---------------- +TotEng = -3307.7067 KinEng = 675.3858 Temp = 311.8045 +PotEng = -3983.0924 E_bond = 0.7590 E_angle = 3.1780 +E_dihed = 1.1897 E_impro = 0.0000 E_vdwl = 736.7625 +E_coul = 14925.2654 E_long = -19650.2470 Press = -824.5920 +Volume = 11244.9094 +SHAKE stats (type/ave/delta) on step 205000 + 2 1.0899 1.73113e-07 + 4 0.944912 0 + 5 0.999909 4.50848e-06 + 6 109.47 0.000407986 +---------------- Step 205000 ----- CPU = 708.0516 (sec) ---------------- +TotEng = -3365.3500 KinEng = 642.9188 Temp = 296.8155 +PotEng = -4008.2687 E_bond = 0.3066 E_angle = 3.2040 +E_dihed = 1.5316 E_impro = 0.0000 E_vdwl = 729.2433 +E_coul = 14907.7453 E_long = -19650.2995 Press = -1006.1199 +Volume = 11051.4361 +SHAKE stats (type/ave/delta) on step 210000 + 2 1.09011 1.03048e-06 + 4 0.945095 0 + 5 1.0001 5.9152e-06 + 6 109.47 0.000527031 +---------------- Step 210000 ----- CPU = 725.2896 (sec) ---------------- +TotEng = -3356.7102 KinEng = 623.0210 Temp = 287.6293 +PotEng = -3979.7312 E_bond = 1.1008 E_angle = 3.0091 +E_dihed = 1.8701 E_impro = 0.0000 E_vdwl = 789.1019 +E_coul = 14872.4863 E_long = -19647.2994 Press = 42.8426 +Volume = 11288.2512 +SHAKE stats (type/ave/delta) on step 215000 + 2 1.08997 7.37669e-07 + 4 0.944973 0 + 5 0.999972 6.22719e-06 + 6 109.47 0.00057019 +---------------- Step 215000 ----- CPU = 742.7114 (sec) ---------------- +TotEng = -3373.5417 KinEng = 630.8001 Temp = 291.2207 +PotEng = -4004.3418 E_bond = 1.2056 E_angle = 2.8841 +E_dihed = 0.2994 E_impro = 0.0000 E_vdwl = 780.6936 +E_coul = 14859.8421 E_long = -19649.2666 Press = 97.5072 +Volume = 10874.8490 +SHAKE stats (type/ave/delta) on step 220000 + 2 1.09001 1.13377e-06 + 4 0.945005 0 + 5 1.00001 4.91932e-06 + 6 109.47 0.000467838 +---------------- Step 220000 ----- CPU = 760.2092 (sec) ---------------- +TotEng = -3294.0388 KinEng = 633.5485 Temp = 292.4895 +PotEng = -3927.5872 E_bond = 0.8088 E_angle = 3.2398 +E_dihed = 1.1405 E_impro = 0.0000 E_vdwl = 756.2711 +E_coul = 14961.1384 E_long = -19650.1858 Press = 491.8207 +Volume = 10920.5141 +SHAKE stats (type/ave/delta) on step 225000 + 2 1.09006 8.37672e-07 4 0.945049 0 - 5 1.00005 1.04021e-05 - 6 109.47 0.000867356 ----------------- Step 250000 ----- CPU = 696.8385 (sec) ---------------- -TotEng = -3350.0882 KinEng = 629.9435 Temp = 290.8252 -PotEng = -3980.0317 E_bond = 0.3799 E_angle = 4.0568 -E_dihed = 1.4093 E_impro = 0.0000 E_vdwl = 751.8039 -E_coul = 14911.6869 E_long = -19649.3685 Press = -341.4473 -Volume = 11127.1908 -Loop time of 696.839 on 8 procs for 250000 steps with 1090 atoms + 5 1.00005 7.41365e-06 + 6 109.47 0.000525007 +---------------- Step 225000 ----- CPU = 777.9930 (sec) ---------------- +TotEng = -3323.9482 KinEng = 659.5207 Temp = 304.4801 +PotEng = -3983.4689 E_bond = 1.0264 E_angle = 3.1200 +E_dihed = 0.0867 E_impro = 0.0000 E_vdwl = 769.4208 +E_coul = 14891.8960 E_long = -19649.0188 Press = 287.4650 +Volume = 10942.1884 +SHAKE stats (type/ave/delta) on step 230000 + 2 1.08994 2.92846e-06 + 4 0.944949 0 + 5 0.999949 6.90733e-06 + 6 109.47 0.000672505 +---------------- Step 230000 ----- CPU = 795.0958 (sec) ---------------- +TotEng = -3386.2074 KinEng = 632.9638 Temp = 292.2196 +PotEng = -4019.1712 E_bond = 0.5513 E_angle = 3.2446 +E_dihed = 0.7565 E_impro = 0.0000 E_vdwl = 755.4762 +E_coul = 14869.4456 E_long = -19648.6455 Press = -401.1553 +Volume = 10881.5598 +SHAKE stats (type/ave/delta) on step 235000 + 2 1.09005 8.74549e-07 + 4 0.945039 0 + 5 1.00004 4.94114e-06 + 6 109.47 0.000437547 +---------------- Step 235000 ----- CPU = 812.4488 (sec) ---------------- +TotEng = -3325.2761 KinEng = 660.6420 Temp = 304.9978 +PotEng = -3985.9182 E_bond = 0.9090 E_angle = 5.4092 +E_dihed = 0.2258 E_impro = 0.0000 E_vdwl = 796.4323 +E_coul = 14860.0439 E_long = -19648.9384 Press = 528.8893 +Volume = 11130.2898 +SHAKE stats (type/ave/delta) on step 240000 + 2 1.08995 9.41274e-07 + 4 0.944956 0 + 5 0.999954 4.07025e-06 + 6 109.47 0.000443571 +---------------- Step 240000 ----- CPU = 829.7391 (sec) ---------------- +TotEng = -3389.8405 KinEng = 604.2296 Temp = 278.9539 +PotEng = -3994.0701 E_bond = 0.1129 E_angle = 2.9940 +E_dihed = 0.5267 E_impro = 0.0000 E_vdwl = 758.6451 +E_coul = 14892.3272 E_long = -19648.6759 Press = -112.5666 +Volume = 10888.7557 +SHAKE stats (type/ave/delta) on step 245000 + 2 1.08996 7.21929e-07 + 4 0.944965 0 + 5 0.999964 9.01051e-06 + 6 109.47 0.0010099 +---------------- Step 245000 ----- CPU = 847.0148 (sec) ---------------- +TotEng = -3356.6324 KinEng = 649.4467 Temp = 299.8292 +PotEng = -4006.0791 E_bond = 0.3144 E_angle = 3.5791 +E_dihed = 1.1641 E_impro = 0.0000 E_vdwl = 747.2695 +E_coul = 14891.0073 E_long = -19649.4134 Press = -568.8098 +Volume = 11074.3666 +SHAKE stats (type/ave/delta) on step 250000 + 2 1.08997 9.29215e-07 + 4 0.944974 0 + 5 0.999973 4.8169e-06 + 6 109.47 0.000437315 +---------------- Step 250000 ----- CPU = 863.9602 (sec) ---------------- +TotEng = -3371.0686 KinEng = 655.6766 Temp = 302.7054 +PotEng = -4026.7451 E_bond = 0.6724 E_angle = 0.9161 +E_dihed = 0.2479 E_impro = 0.0000 E_vdwl = 808.3090 +E_coul = 14813.4853 E_long = -19650.3758 Press = 1081.5254 +Volume = 10656.4564 +Loop time of 863.96 on 6 procs for 250000 steps with 1090 atoms -Pair time (%) = 335.389 (48.13) -Bond time (%) = 0.947783 (0.136012) -Kspce time (%) = 133.581 (19.1696) -Neigh time (%) = 48.9129 (7.01926) -Comm time (%) = 57.6303 (8.27025) -Outpt time (%) = 0.0028294 (0.000406034) -Other time (%) = 120.375 (17.2745) +Pair time (%) = 425.035 (49.1962) +Bond time (%) = 1.40139 (0.162205) +Kspce time (%) = 139.118 (16.1024) +Neigh time (%) = 68.1138 (7.8839) +Comm time (%) = 73.6823 (8.52844) +Outpt time (%) = 0.00301099 (0.00034851) +Other time (%) = 156.606 (18.1265) -FFT time (% of Kspce) = 23.9188 (17.9058) -FFT Gflps 3d (1d only) = 5.73169 35.1582 +Nlocal: 181.667 ave 198 max 165 min +Histogram: 1 1 0 1 0 0 1 0 1 1 +Nghost: 4980.33 ave 5018 max 4934 min +Histogram: 1 0 0 1 0 0 3 0 0 1 +Neighs: 67120.2 ave 77161 max 60922 min +Histogram: 2 0 1 0 1 1 0 0 0 1 -Nlocal: 136.25 ave 141 max 132 min -Histogram: 1 1 1 1 0 0 2 1 0 1 -Nghost: 4127.38 ave 4162 max 4089 min -Histogram: 1 0 1 0 1 1 2 0 1 1 -Neighs: 48319.8 ave 52833 max 43021 min -Histogram: 1 1 1 0 0 0 1 2 1 1 - -Total # of neighbors = 386558 -Ave neighs/atom = 354.64 +Total # of neighbors = 402721 +Ave neighs/atom = 369.469 Ave special neighs/atom = 2.05872 -Neighbor list builds = 20650 -Dangerous builds = 3385 +Neighbor list builds = 20601 +Dangerous builds = 3238 reset_timestep 0 @@ -709,7 +714,7 @@ variable q4 equal 0.040*v_lambda+0.060*(1.0-v_lambda) variable q5 equal -0.683*v_lambda variable q6 equal 0.418*v_lambda -fix fADAPT all adapt 125000 pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusl pair lj/cut/coul/long/soft lambda 3 4 v_minusl pair lj/cut/coul/long/soft lambda 4 6 v_lambda pair lj/cut/coul/long/soft lambda 5*6 7*8 v_lambda atom charge 1 v_q1 atom charge 2 v_q2 atom charge 3 v_q3 atom charge 4 v_q4 atom charge 5 v_q5 atom charge 6 v_q6 after yes +fix fADAPT all adapt/fep 125000 pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusl pair lj/cut/coul/long/soft lambda 3 4 v_minusl pair lj/cut/coul/long/soft lambda 4 6 v_lambda pair lj/cut/coul/long/soft lambda 5*6 7*8 v_lambda atom charge 1 v_q1 atom charge 2 v_q2 atom charge 3 v_q3 atom charge 4 v_q4 atom charge 5 v_q5 atom charge 6 v_q6 after yes variable dlambda equal 0.05 variable minusdl equal -0.05 @@ -741,13 +746,13 @@ dump_modify dCONF element C C H H O H H O run ${nsteps} run 2500000 PPPM initialization ... - G vector (1/distance) = 0.267099 + G vector (1/distance) = 0.26831 grid = 12 12 12 stencil order = 5 - estimated absolute RMS force accuracy = 0.0264126 - estimated relative force accuracy = 7.95407e-05 + estimated absolute RMS force accuracy = 0.0252954 + estimated relative force accuracy = 7.61763e-05 using double precision FFTs - 3d grid and FFT values/proc = 2197 288 + 3d grid and FFT values/proc = 2717 288 FEP settings ... temperature = 300.000000 tail no @@ -762,5558 +767,5555 @@ FEP settings ... 5-5 charge 6-6 charge SHAKE stats (type/ave/delta) on step 0 - 2 1.09006 5.9031e-06 - 4 0.945049 0 - 5 1.00005 1.04021e-05 - 6 109.47 0.000867356 -Memory usage per processor = 10.9645 Mbytes + 2 1.08997 9.29215e-07 + 4 0.944974 0 + 5 0.999973 4.8169e-06 + 6 109.47 0.000437315 +Memory usage per processor = 10.4991 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -3349.9815 KinEng = 629.9435 Temp = 290.8252 -PotEng = -3979.9250 E_bond = 0.3799 E_angle = 4.0568 -E_dihed = 1.4093 E_impro = 0.0000 E_vdwl = 751.8039 -E_coul = 14685.6413 E_long = -19423.2161 Press = -343.1067 -Volume = 11127.1908 +TotEng = -3371.0135 KinEng = 655.6766 Temp = 302.7054 +PotEng = -4026.6900 E_bond = 0.6724 E_angle = 0.9161 +E_dihed = 0.2479 E_impro = 0.0000 E_vdwl = 808.3090 +E_coul = 14675.3252 E_long = -19512.1606 Press = 1080.5991 +Volume = 10656.4564 SHAKE stats (type/ave/delta) on step 5000 - 2 1.08991 7.5327e-07 - 4 0.944922 0 - 5 0.999919 5.34098e-06 - 6 109.47 0.000593889 ----------------- Step 5000 ----- CPU = 13.4210 (sec) ---------------- -TotEng = -3367.0094 KinEng = 658.1186 Temp = 303.8328 -PotEng = -4025.1279 E_bond = 0.3682 E_angle = 2.5047 -E_dihed = 0.6767 E_impro = 0.0000 E_vdwl = 751.4991 -E_coul = 14646.3794 E_long = -19426.5560 Press = -324.1128 -Volume = 10884.9370 + 2 1.09 1.16691e-07 + 4 0.945002 0 + 5 1 4.05557e-06 + 6 109.47 0.000387944 +---------------- Step 5000 ----- CPU = 15.4922 (sec) ---------------- +TotEng = -3397.2891 KinEng = 620.6703 Temp = 286.5441 +PotEng = -4017.9594 E_bond = 0.3173 E_angle = 2.4182 +E_dihed = 0.5160 E_impro = 0.0000 E_vdwl = 785.9697 +E_coul = 14704.1222 E_long = -19511.3029 Press = 273.1344 +Volume = 10905.7013 SHAKE stats (type/ave/delta) on step 10000 - 2 1.08999 3.6602e-07 - 4 0.94499 9.99201e-16 - 5 0.99999 4.42136e-06 - 6 109.47 0.000419496 ----------------- Step 10000 ----- CPU = 26.5586 (sec) ---------------- -TotEng = -3304.7302 KinEng = 669.1837 Temp = 308.9412 -PotEng = -3973.9139 E_bond = 0.5112 E_angle = 4.2009 -E_dihed = 0.1893 E_impro = 0.0000 E_vdwl = 769.4051 -E_coul = 14673.6410 E_long = -19421.8614 Press = -21.8893 -Volume = 11213.1347 -SHAKE stats (type/ave/delta) on step 15000 - 2 1.09003 6.55285e-06 - 4 0.945025 0 - 5 1.00003 1.46379e-05 - 6 109.47 0.0011569 ----------------- Step 15000 ----- CPU = 39.7869 (sec) ---------------- -TotEng = -3377.9439 KinEng = 657.0820 Temp = 303.3542 -PotEng = -4035.0260 E_bond = 0.2575 E_angle = 2.6867 -E_dihed = 1.5389 E_impro = 0.0000 E_vdwl = 713.1342 -E_coul = 14670.9711 E_long = -19423.6143 Press = -1251.2358 -Volume = 10857.8825 -SHAKE stats (type/ave/delta) on step 20000 - 2 1.09016 1.66282e-07 - 4 0.94514 0 - 5 1.00015 3.86277e-06 - 6 109.47 0.000394832 ----------------- Step 20000 ----- CPU = 52.7587 (sec) ---------------- -TotEng = -3309.5894 KinEng = 655.1364 Temp = 302.4560 -PotEng = -3964.7258 E_bond = 0.6983 E_angle = 2.5896 -E_dihed = 0.4510 E_impro = 0.0000 E_vdwl = 776.7621 -E_coul = 14677.9050 E_long = -19423.1317 Press = 712.2255 -Volume = 10813.9634 -SHAKE stats (type/ave/delta) on step 25000 - 2 1.08988 7.93707e-08 - 4 0.944898 0 - 5 0.999893 4.16719e-06 - 6 109.47 0.00036787 ----------------- Step 25000 ----- CPU = 66.3857 (sec) ---------------- -TotEng = -3320.8625 KinEng = 617.6993 Temp = 285.1724 -PotEng = -3938.5618 E_bond = 1.3638 E_angle = 3.7712 -E_dihed = 1.2324 E_impro = 0.0000 E_vdwl = 776.2210 -E_coul = 14702.3542 E_long = -19423.5044 Press = 611.0249 -Volume = 11020.3734 -SHAKE stats (type/ave/delta) on step 30000 - 2 1.09 1.32126e-06 - 4 0.944999 0 - 5 1 9.88385e-06 - 6 109.47 0.00103492 ----------------- Step 30000 ----- CPU = 81.0223 (sec) ---------------- -TotEng = -3369.1702 KinEng = 638.4798 Temp = 294.7662 -PotEng = -4007.6500 E_bond = 0.0932 E_angle = 4.5196 -E_dihed = 0.8099 E_impro = 0.0000 E_vdwl = 818.0536 -E_coul = 14593.6983 E_long = -19424.8246 Press = 1205.5251 -Volume = 10827.5407 -SHAKE stats (type/ave/delta) on step 35000 - 2 1.08998 1.19804e-06 - 4 0.944979 0 - 5 0.999979 8.97123e-06 - 6 109.47 0.00076058 ----------------- Step 35000 ----- CPU = 95.1717 (sec) ---------------- -TotEng = -3379.7162 KinEng = 655.2712 Temp = 302.5182 -PotEng = -4034.9874 E_bond = 1.6378 E_angle = 3.8656 -E_dihed = 2.1845 E_impro = 0.0000 E_vdwl = 747.3162 -E_coul = 14634.1493 E_long = -19424.1408 Press = -981.4141 -Volume = 11080.3273 -SHAKE stats (type/ave/delta) on step 40000 - 2 1.08987 2.64143e-06 - 4 0.944884 0 - 5 0.999878 8.6399e-06 - 6 109.47 0.000867962 ----------------- Step 40000 ----- CPU = 108.8957 (sec) ---------------- -TotEng = -3301.4324 KinEng = 679.4211 Temp = 313.6675 -PotEng = -3980.8536 E_bond = 0.0007 E_angle = 2.7551 -E_dihed = 1.3061 E_impro = 0.0000 E_vdwl = 857.1750 -E_coul = 14580.5319 E_long = -19422.6223 Press = 1780.1079 -Volume = 11086.3104 -SHAKE stats (type/ave/delta) on step 45000 - 2 1.08977 9.47121e-07 - 4 0.944799 0 - 5 0.999789 5.32752e-06 - 6 109.47 0.000413831 ----------------- Step 45000 ----- CPU = 123.5844 (sec) ---------------- -TotEng = -3346.3883 KinEng = 639.6528 Temp = 295.3077 -PotEng = -3986.0411 E_bond = 0.2229 E_angle = 9.9131 -E_dihed = 0.8806 E_impro = 0.0000 E_vdwl = 816.8732 -E_coul = 14610.1287 E_long = -19424.0597 Press = 1179.3073 -Volume = 10740.1899 -SHAKE stats (type/ave/delta) on step 50000 - 2 1.08987 2.41891e-06 - 4 0.944891 0 - 5 0.999884 5.52272e-06 - 6 109.47 0.000479081 ----------------- Step 50000 ----- CPU = 138.7269 (sec) ---------------- -TotEng = -3300.0229 KinEng = 659.8000 Temp = 304.6091 -PotEng = -3959.8229 E_bond = 0.2121 E_angle = 7.9928 -E_dihed = 1.6730 E_impro = 0.0000 E_vdwl = 740.0120 -E_coul = 14711.1622 E_long = -19420.8751 Press = -472.9828 -Volume = 11091.3912 -SHAKE stats (type/ave/delta) on step 55000 - 2 1.09003 9.10601e-07 - 4 0.945029 0 - 5 1.00003 7.30943e-06 - 6 109.47 0.000649002 ----------------- Step 55000 ----- CPU = 152.8587 (sec) ---------------- -TotEng = -3389.9097 KinEng = 646.3473 Temp = 298.3983 -PotEng = -4036.2570 E_bond = 1.9621 E_angle = 6.0600 -E_dihed = 0.1418 E_impro = 0.0000 E_vdwl = 800.3762 -E_coul = 14577.6848 E_long = -19422.4819 Press = 56.0359 -Volume = 10944.0113 -SHAKE stats (type/ave/delta) on step 60000 - 2 1.08996 1.76955e-06 - 4 0.944962 0 - 5 0.999962 8.41814e-06 - 6 109.47 0.000648387 ----------------- Step 60000 ----- CPU = 167.8223 (sec) ---------------- -TotEng = -3345.5731 KinEng = 638.1403 Temp = 294.6094 -PotEng = -3983.7134 E_bond = 0.5224 E_angle = 7.1337 -E_dihed = 0.7286 E_impro = 0.0000 E_vdwl = 790.7349 -E_coul = 14641.8039 E_long = -19424.6369 Press = 570.5380 -Volume = 11046.0948 -SHAKE stats (type/ave/delta) on step 65000 - 2 1.09001 5.0978e-06 - 4 0.945012 0 - 5 1.00001 8.82249e-06 - 6 109.47 0.000708388 ----------------- Step 65000 ----- CPU = 181.8721 (sec) ---------------- -TotEng = -3338.3430 KinEng = 675.3683 Temp = 311.7964 -PotEng = -4013.7113 E_bond = 0.2003 E_angle = 6.6438 -E_dihed = 0.5156 E_impro = 0.0000 E_vdwl = 750.8357 -E_coul = 14653.7412 E_long = -19425.6478 Press = -143.5476 -Volume = 10733.4739 -SHAKE stats (type/ave/delta) on step 70000 - 2 1.09009 9.76773e-07 - 4 0.945074 0 - 5 1.00008 6.28085e-06 - 6 109.47 0.000512372 ----------------- Step 70000 ----- CPU = 196.2415 (sec) ---------------- -TotEng = -3403.1704 KinEng = 619.3378 Temp = 285.9289 -PotEng = -4022.5082 E_bond = 1.1459 E_angle = 5.2650 -E_dihed = 0.1639 E_impro = 0.0000 E_vdwl = 810.9295 -E_coul = 14583.8403 E_long = -19423.8527 Press = 244.1105 -Volume = 11144.0274 -SHAKE stats (type/ave/delta) on step 75000 - 2 1.08991 8.54878e-07 - 4 0.944923 0 - 5 0.999918 4.97387e-06 - 6 109.47 0.000488545 ----------------- Step 75000 ----- CPU = 210.4388 (sec) ---------------- -TotEng = -3412.7652 KinEng = 622.7862 Temp = 287.5209 -PotEng = -4035.5514 E_bond = 0.4715 E_angle = 4.1039 -E_dihed = 1.8224 E_impro = 0.0000 E_vdwl = 760.9222 -E_coul = 14623.3207 E_long = -19426.1921 Press = -226.1948 -Volume = 10907.6145 -SHAKE stats (type/ave/delta) on step 80000 - 2 1.08979 4.01122e-07 - 4 0.944822 0 - 5 0.999812 4.07019e-06 - 6 109.47 0.000433517 ----------------- Step 80000 ----- CPU = 224.9706 (sec) ---------------- -TotEng = -3321.9037 KinEng = 632.6400 Temp = 292.0701 -PotEng = -3954.5437 E_bond = 0.2372 E_angle = 6.6562 -E_dihed = 0.1589 E_impro = 0.0000 E_vdwl = 805.7304 -E_coul = 14653.3100 E_long = -19420.6365 Press = 798.8204 -Volume = 11019.6709 -SHAKE stats (type/ave/delta) on step 85000 - 2 1.09004 1.50125e-06 - 4 0.945032 0 - 5 1.00003 7.74274e-06 - 6 109.47 0.000736443 ----------------- Step 85000 ----- CPU = 239.7284 (sec) ---------------- -TotEng = -3327.5249 KinEng = 674.3297 Temp = 311.3169 -PotEng = -4001.8546 E_bond = 1.8228 E_angle = 4.8734 -E_dihed = 0.9654 E_impro = 0.0000 E_vdwl = 706.0917 -E_coul = 14708.5880 E_long = -19424.1960 Press = -1220.1913 -Volume = 11015.2082 -SHAKE stats (type/ave/delta) on step 90000 - 2 1.08992 1.46764e-07 - 4 0.944931 0 - 5 0.999927 4.23949e-06 - 6 109.47 0.000370094 ----------------- Step 90000 ----- CPU = 253.9001 (sec) ---------------- -TotEng = -3422.8357 KinEng = 595.5166 Temp = 274.9314 -PotEng = -4018.3523 E_bond = 0.1492 E_angle = 3.0575 -E_dihed = 0.1449 E_impro = 0.0000 E_vdwl = 796.9992 -E_coul = 14606.5490 E_long = -19425.2521 Press = 117.6579 -Volume = 11093.4745 -SHAKE stats (type/ave/delta) on step 95000 - 2 1.09013 2.55999e-06 - 4 0.945113 0 - 5 1.00012 8.6285e-06 - 6 109.47 0.00102411 ----------------- Step 95000 ----- CPU = 267.7683 (sec) ---------------- -TotEng = -3408.3083 KinEng = 637.2485 Temp = 294.1977 -PotEng = -4045.5568 E_bond = 0.7850 E_angle = 6.6793 -E_dihed = 1.1911 E_impro = 0.0000 E_vdwl = 808.0179 -E_coul = 14563.0767 E_long = -19425.3069 Press = -231.7341 -Volume = 11220.4986 -SHAKE stats (type/ave/delta) on step 100000 - 2 1.08994 6.18296e-07 + 2 1.08994 1.64381e-06 4 0.94495 0 - 5 0.999948 5.0433e-06 - 6 109.47 0.000496404 ----------------- Step 100000 ----- CPU = 281.8910 (sec) ---------------- -TotEng = -3323.1320 KinEng = 645.6243 Temp = 298.0646 -PotEng = -3968.7563 E_bond = 2.2660 E_angle = 6.0670 -E_dihed = 0.4837 E_impro = 0.0000 E_vdwl = 766.6265 -E_coul = 14679.9421 E_long = -19424.1416 Press = 229.1437 -Volume = 10837.9615 -SHAKE stats (type/ave/delta) on step 105000 - 2 1.09 3.00078e-06 - 4 0.945002 0 - 5 1 9.0261e-06 - 6 109.47 0.000714369 ----------------- Step 105000 ----- CPU = 295.5946 (sec) ---------------- -TotEng = -3330.2460 KinEng = 674.0250 Temp = 311.1763 -PotEng = -4004.2710 E_bond = 1.2080 E_angle = 2.4633 -E_dihed = 0.1941 E_impro = 0.0000 E_vdwl = 731.3228 -E_coul = 14682.8391 E_long = -19422.2983 Press = -661.3098 -Volume = 10980.9073 -SHAKE stats (type/ave/delta) on step 110000 - 2 1.08994 4.50645e-06 - 4 0.944945 0 - 5 0.999948 1.51624e-05 - 6 109.47 0.00124596 ----------------- Step 110000 ----- CPU = 309.2507 (sec) ---------------- -TotEng = -3376.9283 KinEng = 657.5228 Temp = 303.5577 -PotEng = -4034.4510 E_bond = 0.2162 E_angle = 3.1596 -E_dihed = 0.4532 E_impro = 0.0000 E_vdwl = 764.9996 -E_coul = 14618.0849 E_long = -19421.3645 Press = -289.4118 -Volume = 10887.1876 -SHAKE stats (type/ave/delta) on step 115000 - 2 1.08991 1.82336e-06 - 4 0.944921 0 - 5 0.999917 7.07411e-06 - 6 109.47 0.00072341 ----------------- Step 115000 ----- CPU = 326.5442 (sec) ---------------- -TotEng = -3399.3976 KinEng = 655.9347 Temp = 302.8245 -PotEng = -4055.3323 E_bond = 0.3356 E_angle = 1.9301 -E_dihed = 0.1305 E_impro = 0.0000 E_vdwl = 773.9684 -E_coul = 14590.6943 E_long = -19422.3913 Press = -169.8635 -Volume = 10948.4820 -SHAKE stats (type/ave/delta) on step 120000 - 2 1.08995 1.16738e-06 - 4 0.944956 0 - 5 0.999955 1.00636e-05 - 6 109.47 0.000878242 ----------------- Step 120000 ----- CPU = 341.0552 (sec) ---------------- -TotEng = -3347.5869 KinEng = 653.4675 Temp = 301.6855 -PotEng = -4001.0544 E_bond = 0.0287 E_angle = 3.3017 -E_dihed = 0.1558 E_impro = 0.0000 E_vdwl = 736.5257 -E_coul = 14681.8959 E_long = -19422.9623 Press = -308.5610 -Volume = 10795.9143 -SHAKE stats (type/ave/delta) on step 125000 - 2 1.09 5.28614e-07 - 4 0.945004 1.11022e-15 - 5 1 4.5562e-06 - 6 109.47 0.000506476 ----------------- Step 125000 ----- CPU = 355.5420 (sec) ---------------- -TotEng = -3333.1647 KinEng = 629.8483 Temp = 290.7813 -PotEng = -3963.0131 E_bond = 0.6199 E_angle = 4.4037 -E_dihed = 1.3650 E_impro = 0.0000 E_vdwl = 733.8974 -E_coul = 14720.6448 E_long = -19423.9439 Press = -273.7091 -Volume = 10875.4127 -SHAKE stats (type/ave/delta) on step 130000 - 2 1.08999 8.84055e-07 - 4 0.94499 0 - 5 0.99999 7.92794e-06 - 6 109.47 0.000834904 ----------------- Step 130000 ----- CPU = 368.5380 (sec) ---------------- -TotEng = -3368.3788 KinEng = 643.6382 Temp = 297.1476 -PotEng = -4012.0169 E_bond = 0.4339 E_angle = 4.0493 -E_dihed = 0.6161 E_impro = 0.0000 E_vdwl = 767.6054 -E_coul = 14639.8243 E_long = -19424.5459 Press = -56.4722 -Volume = 10998.3136 -SHAKE stats (type/ave/delta) on step 135000 - 2 1.08999 1.69287e-06 - 4 0.944995 0 - 5 0.999996 6.6005e-06 - 6 109.47 0.000522444 ----------------- Step 135000 ----- CPU = 381.6156 (sec) ---------------- -TotEng = -3334.8612 KinEng = 666.4732 Temp = 307.6898 -PotEng = -4001.3344 E_bond = 0.3300 E_angle = 3.1775 -E_dihed = 0.2569 E_impro = 0.0000 E_vdwl = 714.5043 -E_coul = 14706.2542 E_long = -19425.8572 Press = -1012.6053 -Volume = 10876.9170 -SHAKE stats (type/ave/delta) on step 140000 - 2 1.08992 2.31393e-07 - 4 0.944934 0 - 5 0.999932 4.50331e-06 - 6 109.47 0.000408565 ----------------- Step 140000 ----- CPU = 394.5980 (sec) ---------------- -TotEng = -3375.6025 KinEng = 631.5875 Temp = 291.5842 -PotEng = -4007.1899 E_bond = 0.3895 E_angle = 5.4111 -E_dihed = 1.9716 E_impro = 0.0000 E_vdwl = 771.5605 -E_coul = 14637.1707 E_long = -19423.6935 Press = -277.8988 -Volume = 11097.7234 -SHAKE stats (type/ave/delta) on step 145000 - 2 1.08998 1.44825e-06 - 4 0.944983 0 - 5 0.999982 5.39756e-06 - 6 109.47 0.000465416 ----------------- Step 145000 ----- CPU = 408.2877 (sec) ---------------- -TotEng = -3316.4671 KinEng = 657.2682 Temp = 303.4402 -PotEng = -3973.7353 E_bond = 0.4904 E_angle = 2.1151 -E_dihed = 3.5178 E_impro = 0.0000 E_vdwl = 795.0871 -E_coul = 14649.3575 E_long = -19424.3032 Press = 1056.4997 -Volume = 10861.8800 -SHAKE stats (type/ave/delta) on step 150000 - 2 1.09003 2.29048e-06 - 4 0.945027 0 - 5 1.00003 6.02665e-06 - 6 109.47 0.000444986 ----------------- Step 150000 ----- CPU = 421.2975 (sec) ---------------- -TotEng = -3374.2097 KinEng = 606.6252 Temp = 280.0599 -PotEng = -3980.8349 E_bond = 0.9950 E_angle = 5.0302 -E_dihed = 0.9271 E_impro = 0.0000 E_vdwl = 835.2522 -E_coul = 14601.0847 E_long = -19424.1241 Press = 1800.2130 -Volume = 10730.2408 -SHAKE stats (type/ave/delta) on step 155000 - 2 1.08996 1.0058e-06 - 4 0.944963 0 - 5 0.999962 5.05448e-06 - 6 109.47 0.000426555 ----------------- Step 155000 ----- CPU = 435.9858 (sec) ---------------- -TotEng = -3324.7409 KinEng = 638.6693 Temp = 294.8537 -PotEng = -3963.4102 E_bond = 1.1055 E_angle = 8.3802 -E_dihed = 0.7497 E_impro = 0.0000 E_vdwl = 787.7007 -E_coul = 14662.2931 E_long = -19423.6395 Press = 784.6157 -Volume = 11021.5533 -SHAKE stats (type/ave/delta) on step 160000 - 2 1.09 1.3348e-06 - 4 0.945 0 - 5 1 8.91401e-06 - 6 109.47 0.000579254 ----------------- Step 160000 ----- CPU = 450.3253 (sec) ---------------- -TotEng = -3357.4589 KinEng = 649.9316 Temp = 300.0531 -PotEng = -4007.3904 E_bond = 0.9339 E_angle = 3.0445 -E_dihed = 0.5687 E_impro = 0.0000 E_vdwl = 766.9415 -E_coul = 14646.9151 E_long = -19425.7941 Press = -223.9221 -Volume = 10980.6345 -SHAKE stats (type/ave/delta) on step 165000 - 2 1.0901 5.65219e-07 - 4 0.945089 0 - 5 1.00009 6.15989e-06 - 6 109.47 0.000529016 ----------------- Step 165000 ----- CPU = 464.6172 (sec) ---------------- -TotEng = -3271.7288 KinEng = 686.6664 Temp = 317.0124 -PotEng = -3958.3953 E_bond = 0.6570 E_angle = 3.9499 -E_dihed = 1.6839 E_impro = 0.0000 E_vdwl = 787.0412 -E_coul = 14672.8185 E_long = -19424.5457 Press = 738.2271 -Volume = 10979.3147 -SHAKE stats (type/ave/delta) on step 170000 - 2 1.09 1.55018e-06 - 4 0.945004 0 - 5 1 6.37754e-06 - 6 109.47 0.000607328 ----------------- Step 170000 ----- CPU = 478.7845 (sec) ---------------- -TotEng = -3356.8028 KinEng = 625.8245 Temp = 288.9236 -PotEng = -3982.6273 E_bond = 1.5435 E_angle = 5.9769 -E_dihed = 0.6372 E_impro = 0.0000 E_vdwl = 780.9653 -E_coul = 14652.6684 E_long = -19424.4186 Press = 146.4277 -Volume = 11103.7562 -SHAKE stats (type/ave/delta) on step 175000 - 2 1.08995 2.12416e-06 - 4 0.944953 0 - 5 0.999951 1.0609e-05 - 6 109.47 0.000784167 ----------------- Step 175000 ----- CPU = 493.8142 (sec) ---------------- -TotEng = -3344.7965 KinEng = 678.4075 Temp = 313.1995 -PotEng = -4023.2040 E_bond = 1.0614 E_angle = 6.5348 -E_dihed = 1.2840 E_impro = 0.0000 E_vdwl = 775.4137 -E_coul = 14618.0333 E_long = -19425.5313 Press = 82.0269 -Volume = 11076.1239 -SHAKE stats (type/ave/delta) on step 180000 - 2 1.09015 3.6915e-07 - 4 0.945131 0 - 5 1.00014 3.70693e-06 - 6 109.47 0.000341397 ----------------- Step 180000 ----- CPU = 508.2129 (sec) ---------------- -TotEng = -3378.8152 KinEng = 614.9815 Temp = 283.9177 -PotEng = -3993.7967 E_bond = 0.1318 E_angle = 5.9294 -E_dihed = 0.9737 E_impro = 0.0000 E_vdwl = 753.2660 -E_coul = 14669.4947 E_long = -19423.5924 Press = -377.7532 -Volume = 11013.6192 -SHAKE stats (type/ave/delta) on step 185000 - 2 1.08979 4.43105e-06 - 4 0.944819 0 - 5 0.99981 1.09725e-05 - 6 109.47 0.00082123 ----------------- Step 185000 ----- CPU = 522.5301 (sec) ---------------- -TotEng = -3411.7401 KinEng = 596.4609 Temp = 275.3673 -PotEng = -4008.2010 E_bond = 0.7635 E_angle = 4.2480 -E_dihed = 0.3035 E_impro = 0.0000 E_vdwl = 769.3404 -E_coul = 14640.3100 E_long = -19423.1663 Press = 78.5078 -Volume = 10917.7691 -SHAKE stats (type/ave/delta) on step 190000 - 2 1.09008 5.4698e-07 + 5 0.999949 1.06989e-05 + 6 109.47 0.000910004 +---------------- Step 10000 ----- CPU = 30.7965 (sec) ---------------- +TotEng = -3353.2012 KinEng = 647.0957 Temp = 298.7438 +PotEng = -4000.2969 E_bond = 0.0882 E_angle = 3.9950 +E_dihed = 0.2601 E_impro = 0.0000 E_vdwl = 711.6234 +E_coul = 14794.2911 E_long = -19510.5548 Press = -975.6212 +Volume = 10962.9108 +SHAKE stats (type/ave/delta) on step 15000 + 2 1.09008 1.86073e-06 4 0.945068 0 - 5 1.00007 4.38155e-06 - 6 109.47 0.000404145 ----------------- Step 190000 ----- CPU = 536.6864 (sec) ---------------- -TotEng = -3384.8559 KinEng = 642.1923 Temp = 296.4801 -PotEng = -4027.0481 E_bond = 1.9860 E_angle = 5.3846 -E_dihed = 1.1014 E_impro = 0.0000 E_vdwl = 795.4604 -E_coul = 14592.9130 E_long = -19423.8935 Press = 98.2005 -Volume = 10834.1162 -SHAKE stats (type/ave/delta) on step 195000 - 2 1.09003 3.59244e-07 - 4 0.945023 0 - 5 1.00002 3.82866e-06 - 6 109.47 0.000432298 ----------------- Step 195000 ----- CPU = 550.6758 (sec) ---------------- -TotEng = -3369.4419 KinEng = 612.0219 Temp = 282.5514 -PotEng = -3981.4638 E_bond = 0.3500 E_angle = 2.6546 -E_dihed = 0.4050 E_impro = 0.0000 E_vdwl = 741.0743 -E_coul = 14700.0123 E_long = -19425.9600 Press = -540.2176 -Volume = 11115.4759 -SHAKE stats (type/ave/delta) on step 200000 - 2 1.09007 1.24136e-07 - 4 0.945058 0 - 5 1.00006 3.76752e-06 - 6 109.47 0.00036046 ----------------- Step 200000 ----- CPU = 564.5244 (sec) ---------------- -TotEng = -3368.2201 KinEng = 606.6655 Temp = 280.0785 -PotEng = -3974.8856 E_bond = 0.6393 E_angle = 3.8740 -E_dihed = 0.3755 E_impro = 0.0000 E_vdwl = 739.5022 -E_coul = 14704.9519 E_long = -19424.2285 Press = -779.2284 -Volume = 11175.5620 -SHAKE stats (type/ave/delta) on step 205000 - 2 1.0899 3.10023e-06 - 4 0.944914 0 - 5 0.99991 5.25185e-06 - 6 109.47 0.000563387 ----------------- Step 205000 ----- CPU = 578.5575 (sec) ---------------- -TotEng = -3407.5870 KinEng = 626.2247 Temp = 289.1084 -PotEng = -4033.8117 E_bond = 0.5671 E_angle = 4.9589 -E_dihed = 0.6503 E_impro = 0.0000 E_vdwl = 792.0938 -E_coul = 14591.1328 E_long = -19423.2146 Press = 149.6075 -Volume = 10936.8430 -SHAKE stats (type/ave/delta) on step 210000 - 2 1.08972 4.54156e-07 - 4 0.944754 0 - 5 0.99974 4.26657e-06 - 6 109.47 0.000372409 ----------------- Step 210000 ----- CPU = 593.2220 (sec) ---------------- -TotEng = -3315.6591 KinEng = 633.8042 Temp = 292.6076 -PotEng = -3949.4632 E_bond = 0.0550 E_angle = 4.0835 -E_dihed = 0.2309 E_impro = 0.0000 E_vdwl = 768.9512 -E_coul = 14700.3592 E_long = -19423.1431 Press = 549.4020 -Volume = 10923.2484 -SHAKE stats (type/ave/delta) on step 215000 - 2 1.09015 8.18956e-07 - 4 0.94513 0 - 5 1.00014 6.58715e-06 - 6 109.47 0.000530662 ----------------- Step 215000 ----- CPU = 607.9017 (sec) ---------------- -TotEng = -3348.3285 KinEng = 671.8358 Temp = 310.1656 -PotEng = -4020.1643 E_bond = 0.7842 E_angle = 3.7877 -E_dihed = 1.3570 E_impro = 0.0000 E_vdwl = 722.4017 -E_coul = 14675.0650 E_long = -19423.5599 Press = -829.7519 -Volume = 10658.5334 -SHAKE stats (type/ave/delta) on step 220000 - 2 1.08986 1.75083e-06 - 4 0.944881 0 - 5 0.999876 1.01563e-05 - 6 109.47 0.00136193 ----------------- Step 220000 ----- CPU = 622.3182 (sec) ---------------- -TotEng = -3336.4331 KinEng = 674.7573 Temp = 311.5143 -PotEng = -4011.1903 E_bond = 0.5746 E_angle = 3.1131 -E_dihed = 1.0737 E_impro = 0.0000 E_vdwl = 781.4743 -E_coul = 14625.7551 E_long = -19423.1811 Press = 19.2920 -Volume = 10982.9195 -SHAKE stats (type/ave/delta) on step 225000 - 2 1.09003 4.87518e-07 - 4 0.945029 0 - 5 1.00003 4.63552e-06 - 6 109.47 0.000443515 ----------------- Step 225000 ----- CPU = 636.3538 (sec) ---------------- -TotEng = -3321.9569 KinEng = 645.3232 Temp = 297.9256 -PotEng = -3967.2802 E_bond = 0.1524 E_angle = 1.6991 -E_dihed = 0.3986 E_impro = 0.0000 E_vdwl = 752.8422 -E_coul = 14703.6794 E_long = -19426.0518 Press = 141.2741 -Volume = 11027.2727 -SHAKE stats (type/ave/delta) on step 230000 - 2 1.08991 1.63749e-06 - 4 0.944926 0 - 5 0.999922 5.59503e-06 - 6 109.47 0.000458562 ----------------- Step 230000 ----- CPU = 650.6052 (sec) ---------------- -TotEng = -3346.8437 KinEng = 640.3805 Temp = 295.6437 -PotEng = -3987.2242 E_bond = 0.4993 E_angle = 3.1500 -E_dihed = 0.9622 E_impro = 0.0000 E_vdwl = 831.2181 -E_coul = 14600.8298 E_long = -19423.8836 Press = 790.7127 -Volume = 11275.4734 -SHAKE stats (type/ave/delta) on step 235000 - 2 1.08993 7.70971e-07 - 4 0.94494 1.77636e-15 - 5 0.999939 7.25555e-06 - 6 109.47 0.000573413 ----------------- Step 235000 ----- CPU = 665.2234 (sec) ---------------- -TotEng = -3359.5620 KinEng = 663.3836 Temp = 306.2635 -PotEng = -4022.9455 E_bond = 0.6365 E_angle = 4.1221 -E_dihed = 0.4453 E_impro = 0.0000 E_vdwl = 765.5045 -E_coul = 14631.3427 E_long = -19424.9966 Press = -334.3567 -Volume = 11089.9983 -SHAKE stats (type/ave/delta) on step 240000 - 2 1.09002 2.96297e-07 - 4 0.945016 0 - 5 1.00002 4.99319e-06 - 6 109.47 0.000485689 ----------------- Step 240000 ----- CPU = 679.6190 (sec) ---------------- -TotEng = -3362.4162 KinEng = 647.6714 Temp = 299.0096 -PotEng = -4010.0876 E_bond = 1.4519 E_angle = 2.5452 -E_dihed = 1.1934 E_impro = 0.0000 E_vdwl = 759.3343 -E_coul = 14650.6863 E_long = -19425.2987 Press = -51.5821 -Volume = 10972.7491 -SHAKE stats (type/ave/delta) on step 245000 - 2 1.08998 2.60779e-07 - 4 0.944983 0 - 5 0.999983 4.3588e-06 - 6 109.47 0.000381878 ----------------- Step 245000 ----- CPU = 693.6417 (sec) ---------------- -TotEng = -3367.3356 KinEng = 635.4447 Temp = 293.3649 -PotEng = -4002.7803 E_bond = 0.9045 E_angle = 6.0785 -E_dihed = 0.2995 E_impro = 0.0000 E_vdwl = 768.1057 -E_coul = 14647.1116 E_long = -19425.2802 Press = 537.9255 -Volume = 10769.5087 -SHAKE stats (type/ave/delta) on step 250000 - 2 1.08996 2.20595e-06 - 4 0.944956 0 - 5 0.99996 1.05466e-05 - 6 109.47 0.00100664 ----------------- Step 250000 ----- CPU = 707.3498 (sec) ---------------- -TotEng = -3347.8394 KinEng = 654.6917 Temp = 302.2507 -PotEng = -4002.5311 E_bond = 0.3812 E_angle = 3.7870 -E_dihed = 0.1802 E_impro = 0.0000 E_vdwl = 833.9813 -E_coul = 14585.6864 E_long = -19426.5472 Press = 1198.8835 -Volume = 10914.3417 -SHAKE stats (type/ave/delta) on step 255000 - 2 1.0899 1.56285e-06 - 4 0.944914 0 - 5 0.99991 4.29285e-06 - 6 109.47 0.000474725 ----------------- Step 255000 ----- CPU = 720.2913 (sec) ---------------- -TotEng = -3287.5389 KinEng = 673.3965 Temp = 310.8861 -PotEng = -3960.9354 E_bond = 0.4095 E_angle = 3.4508 -E_dihed = 2.2445 E_impro = 0.0000 E_vdwl = 777.9654 -E_coul = 14679.5775 E_long = -19424.5831 Press = 892.5834 -Volume = 10733.1404 -SHAKE stats (type/ave/delta) on step 260000 - 2 1.0899 2.39285e-06 - 4 0.944914 0 - 5 0.999909 1.31447e-05 - 6 109.47 0.00102741 ----------------- Step 260000 ----- CPU = 733.3543 (sec) ---------------- -TotEng = -3308.2644 KinEng = 637.2134 Temp = 294.1815 -PotEng = -3945.4779 E_bond = 0.7004 E_angle = 4.7143 -E_dihed = 1.1539 E_impro = 0.0000 E_vdwl = 754.9067 -E_coul = 14713.1319 E_long = -19420.0852 Press = -148.4686 -Volume = 11088.7758 -SHAKE stats (type/ave/delta) on step 265000 - 2 1.09016 6.42304e-06 - 4 0.945138 0 - 5 1.00015 1.209e-05 - 6 109.47 0.00125078 ----------------- Step 265000 ----- CPU = 746.2983 (sec) ---------------- -TotEng = -3333.7438 KinEng = 676.1184 Temp = 312.1427 -PotEng = -4009.8622 E_bond = 0.1596 E_angle = 2.0843 -E_dihed = 0.1300 E_impro = 0.0000 E_vdwl = 745.2285 -E_coul = 14666.4723 E_long = -19423.9370 Press = -489.6098 -Volume = 10944.7009 -SHAKE stats (type/ave/delta) on step 270000 - 2 1.08985 1.24893e-06 - 4 0.94487 0 - 5 0.999864 6.20117e-06 - 6 109.47 0.000543715 ----------------- Step 270000 ----- CPU = 759.3726 (sec) ---------------- -TotEng = -3286.1862 KinEng = 658.3531 Temp = 303.9410 -PotEng = -3944.5393 E_bond = 0.0078 E_angle = 5.5665 -E_dihed = 1.8177 E_impro = 0.0000 E_vdwl = 769.6539 -E_coul = 14700.7568 E_long = -19422.3419 Press = 928.5623 -Volume = 10647.5888 -SHAKE stats (type/ave/delta) on step 275000 - 2 1.09 6.42522e-07 - 4 0.945003 0 - 5 1 4.53304e-06 - 6 109.47 0.000390055 ----------------- Step 275000 ----- CPU = 772.5937 (sec) ---------------- -TotEng = -3298.4228 KinEng = 666.6421 Temp = 307.7678 -PotEng = -3965.0649 E_bond = 0.4264 E_angle = 5.5729 -E_dihed = 1.1816 E_impro = 0.0000 E_vdwl = 725.9212 -E_coul = 14727.3371 E_long = -19425.5040 Press = -1216.0912 -Volume = 11407.7429 -SHAKE stats (type/ave/delta) on step 280000 - 2 1.09001 7.48893e-07 - 4 0.945009 0 - 5 1.00001 5.59293e-06 - 6 109.47 0.000510291 ----------------- Step 280000 ----- CPU = 786.2795 (sec) ---------------- -TotEng = -3322.3239 KinEng = 660.6655 Temp = 305.0086 -PotEng = -3982.9895 E_bond = 2.1038 E_angle = 3.5420 -E_dihed = 0.5793 E_impro = 0.0000 E_vdwl = 754.3665 -E_coul = 14679.2307 E_long = -19422.8117 Press = -18.6922 -Volume = 11001.9122 -SHAKE stats (type/ave/delta) on step 285000 - 2 1.09015 1.3193e-06 - 4 0.945131 0 - 5 1.00014 4.5379e-06 - 6 109.47 0.000522307 ----------------- Step 285000 ----- CPU = 799.8702 (sec) ---------------- -TotEng = -3370.6317 KinEng = 647.6780 Temp = 299.0127 -PotEng = -4018.3097 E_bond = 1.4887 E_angle = 4.8756 -E_dihed = 0.4294 E_impro = 0.0000 E_vdwl = 717.7238 -E_coul = 14680.3674 E_long = -19423.1948 Press = -990.5482 -Volume = 10764.1555 -SHAKE stats (type/ave/delta) on step 290000 - 2 1.09017 9.10286e-07 - 4 0.945145 0 - 5 1.00015 4.90851e-06 - 6 109.47 0.000402761 ----------------- Step 290000 ----- CPU = 813.5426 (sec) ---------------- -TotEng = -3331.9387 KinEng = 659.1255 Temp = 304.2976 -PotEng = -3991.0642 E_bond = 0.0762 E_angle = 7.0138 -E_dihed = 0.7576 E_impro = 0.0000 E_vdwl = 779.6877 -E_coul = 14645.8679 E_long = -19424.4674 Press = -196.4630 -Volume = 11259.2116 -SHAKE stats (type/ave/delta) on step 295000 - 2 1.08996 8.30155e-07 - 4 0.944968 0 - 5 0.999967 5.59981e-06 - 6 109.47 0.000794501 ----------------- Step 295000 ----- CPU = 827.8183 (sec) ---------------- -TotEng = -3366.4402 KinEng = 657.6451 Temp = 303.6142 -PotEng = -4024.0853 E_bond = 0.8057 E_angle = 4.7255 -E_dihed = 0.1999 E_impro = 0.0000 E_vdwl = 768.1397 -E_coul = 14625.2581 E_long = -19423.2141 Press = -520.6622 -Volume = 11033.3024 -SHAKE stats (type/ave/delta) on step 300000 - 2 1.09005 2.03477e-06 - 4 0.945041 0 - 5 1.00004 7.53399e-06 - 6 109.47 0.000927262 ----------------- Step 300000 ----- CPU = 841.6336 (sec) ---------------- -TotEng = -3343.8905 KinEng = 639.8471 Temp = 295.3974 -PotEng = -3983.7376 E_bond = 2.2612 E_angle = 3.0993 -E_dihed = 1.5324 E_impro = 0.0000 E_vdwl = 757.8990 -E_coul = 14676.2016 E_long = -19424.7310 Press = -90.5897 -Volume = 10759.1839 -SHAKE stats (type/ave/delta) on step 305000 - 2 1.09009 5.39966e-07 - 4 0.945081 0 - 5 1.00009 7.5038e-06 - 6 109.47 0.000546481 ----------------- Step 305000 ----- CPU = 856.1617 (sec) ---------------- -TotEng = -3303.7587 KinEng = 680.2045 Temp = 314.0291 -PotEng = -3983.9632 E_bond = 1.2699 E_angle = 5.3445 -E_dihed = 2.0766 E_impro = 0.0000 E_vdwl = 761.6066 -E_coul = 14669.4176 E_long = -19423.6785 Press = 277.5992 -Volume = 10745.2652 -SHAKE stats (type/ave/delta) on step 310000 - 2 1.08991 5.08067e-06 - 4 0.944927 0 - 5 0.999921 1.0601e-05 - 6 109.47 0.000802162 ----------------- Step 310000 ----- CPU = 870.0693 (sec) ---------------- -TotEng = -3379.8763 KinEng = 685.3580 Temp = 316.4084 -PotEng = -4065.2343 E_bond = 1.0356 E_angle = 2.9506 -E_dihed = 0.1539 E_impro = 0.0000 E_vdwl = 823.9918 -E_coul = 14531.9472 E_long = -19425.3134 Press = 805.4702 -Volume = 10971.0150 -SHAKE stats (type/ave/delta) on step 315000 - 2 1.08999 3.64082e-06 - 4 0.944993 0 - 5 0.999993 1.18224e-05 - 6 109.47 0.000815624 ----------------- Step 315000 ----- CPU = 883.6354 (sec) ---------------- -TotEng = -3406.9594 KinEng = 634.5240 Temp = 292.9399 -PotEng = -4041.4834 E_bond = 0.3754 E_angle = 2.6054 -E_dihed = 0.4364 E_impro = 0.0000 E_vdwl = 792.0932 -E_coul = 14585.1214 E_long = -19422.1152 Press = 398.0680 -Volume = 10746.7470 -SHAKE stats (type/ave/delta) on step 320000 - 2 1.09001 4.06796e-07 - 4 0.945006 0 - 5 1.00001 4.60523e-06 - 6 109.47 0.000403182 ----------------- Step 320000 ----- CPU = 898.0093 (sec) ---------------- -TotEng = -3339.2624 KinEng = 668.8794 Temp = 308.8007 -PotEng = -4008.1418 E_bond = 0.0804 E_angle = 4.3030 -E_dihed = 0.4231 E_impro = 0.0000 E_vdwl = 825.3205 -E_coul = 14586.0994 E_long = -19424.3682 Press = 835.5836 -Volume = 11158.0547 -SHAKE stats (type/ave/delta) on step 325000 - 2 1.08995 4.49891e-07 - 4 0.944953 0 - 5 0.999951 6.06318e-06 - 6 109.47 0.000406907 ----------------- Step 325000 ----- CPU = 911.9063 (sec) ---------------- -TotEng = -3285.9715 KinEng = 699.0452 Temp = 322.7273 -PotEng = -3985.0167 E_bond = 0.6191 E_angle = 2.3884 -E_dihed = 1.3109 E_impro = 0.0000 E_vdwl = 751.8455 -E_coul = 14683.2370 E_long = -19424.4177 Press = -311.1772 -Volume = 11166.3134 -SHAKE stats (type/ave/delta) on step 330000 - 2 1.08997 1.13376e-06 - 4 0.944975 0 - 5 0.999971 1.2315e-05 - 6 109.47 0.00109613 ----------------- Step 330000 ----- CPU = 925.9220 (sec) ---------------- -TotEng = -3361.4410 KinEng = 661.3138 Temp = 305.3079 -PotEng = -4022.7547 E_bond = 0.3778 E_angle = 4.9670 -E_dihed = 0.4987 E_impro = 0.0000 E_vdwl = 818.5511 -E_coul = 14576.7212 E_long = -19423.8705 Press = 529.8082 -Volume = 11149.5560 -SHAKE stats (type/ave/delta) on step 335000 - 2 1.08998 1.70748e-06 - 4 0.944981 0 - 5 0.99998 4.79929e-06 - 6 109.47 0.000553061 ----------------- Step 335000 ----- CPU = 940.3517 (sec) ---------------- -TotEng = -3270.9078 KinEng = 679.9893 Temp = 313.9298 -PotEng = -3950.8971 E_bond = 0.3655 E_angle = 2.3129 -E_dihed = 0.0471 E_impro = 0.0000 E_vdwl = 715.4335 -E_coul = 14755.1204 E_long = -19424.1765 Press = -275.3930 -Volume = 10919.2615 -SHAKE stats (type/ave/delta) on step 340000 - 2 1.09005 3.56521e-06 - 4 0.945047 0 - 5 1.00005 1.15958e-05 - 6 109.47 0.000950853 ----------------- Step 340000 ----- CPU = 954.4278 (sec) ---------------- -TotEng = -3397.6994 KinEng = 586.2884 Temp = 270.6710 -PotEng = -3983.9877 E_bond = 0.1408 E_angle = 4.0367 -E_dihed = 1.3124 E_impro = 0.0000 E_vdwl = 740.3977 -E_coul = 14693.5591 E_long = -19423.4344 Press = -331.3834 -Volume = 10838.9085 -SHAKE stats (type/ave/delta) on step 345000 - 2 1.0899 1.375e-06 - 4 0.944916 0 - 5 0.999912 7.13393e-06 - 6 109.47 0.000688664 ----------------- Step 345000 ----- CPU = 967.9794 (sec) ---------------- -TotEng = -3341.7842 KinEng = 661.1330 Temp = 305.2245 -PotEng = -4002.9173 E_bond = 0.2310 E_angle = 5.9512 -E_dihed = 0.2599 E_impro = 0.0000 E_vdwl = 763.9499 -E_coul = 14649.4744 E_long = -19422.7838 Press = -67.4670 -Volume = 10997.1784 -SHAKE stats (type/ave/delta) on step 350000 - 2 1.08981 3.36224e-06 - 4 0.944831 0 - 5 0.999822 5.78744e-06 - 6 109.47 0.000551741 ----------------- Step 350000 ----- CPU = 982.2219 (sec) ---------------- -TotEng = -3325.9057 KinEng = 645.5769 Temp = 298.0427 -PotEng = -3971.4826 E_bond = 0.3137 E_angle = 7.1740 -E_dihed = 0.3488 E_impro = 0.0000 E_vdwl = 774.9491 -E_coul = 14668.4528 E_long = -19422.7211 Press = 698.1351 -Volume = 10938.3950 -SHAKE stats (type/ave/delta) on step 355000 - 2 1.09004 3.19808e-06 - 4 0.945037 0 - 5 1.00004 1.13945e-05 - 6 109.47 0.00111503 ----------------- Step 355000 ----- CPU = 996.1721 (sec) ---------------- -TotEng = -3388.7219 KinEng = 631.2230 Temp = 291.4159 -PotEng = -4019.9449 E_bond = 0.0335 E_angle = 1.9123 -E_dihed = 0.3291 E_impro = 0.0000 E_vdwl = 700.3259 -E_coul = 14702.7395 E_long = -19425.2852 Press = -1626.6141 -Volume = 11041.4494 -SHAKE stats (type/ave/delta) on step 360000 - 2 1.08997 9.65498e-07 - 4 0.944975 0 - 5 0.999974 6.2514e-06 - 6 109.47 0.000596489 ----------------- Step 360000 ----- CPU = 1010.6942 (sec) ---------------- -TotEng = -3366.3880 KinEng = 651.5460 Temp = 300.7984 -PotEng = -4017.9340 E_bond = 0.0269 E_angle = 4.5577 -E_dihed = 0.2248 E_impro = 0.0000 E_vdwl = 763.7455 -E_coul = 14637.2807 E_long = -19423.7697 Press = -205.9024 -Volume = 10935.3895 -SHAKE stats (type/ave/delta) on step 365000 - 2 1.09003 1.62868e-06 - 4 0.945027 1.55431e-15 - 5 1.00003 5.12272e-06 - 6 109.47 0.000536875 ----------------- Step 365000 ----- CPU = 1025.1579 (sec) ---------------- -TotEng = -3394.6641 KinEng = 610.7599 Temp = 281.9688 -PotEng = -4005.4240 E_bond = 0.1743 E_angle = 2.9886 -E_dihed = 0.0715 E_impro = 0.0000 E_vdwl = 754.9596 -E_coul = 14663.1180 E_long = -19426.7361 Press = -259.9897 -Volume = 10749.6855 -SHAKE stats (type/ave/delta) on step 370000 - 2 1.09001 6.49168e-07 - 4 0.945006 0 - 5 1.00001 4.24464e-06 - 6 109.47 0.000441619 ----------------- Step 370000 ----- CPU = 1039.0929 (sec) ---------------- -TotEng = -3350.0960 KinEng = 624.5206 Temp = 288.3216 -PotEng = -3974.6166 E_bond = 1.8115 E_angle = 4.4752 -E_dihed = 0.1767 E_impro = 0.0000 E_vdwl = 783.6136 -E_coul = 14658.9193 E_long = -19423.6128 Press = 396.2697 -Volume = 10953.3489 -SHAKE stats (type/ave/delta) on step 375000 - 2 1.08993 3.6728e-06 - 4 0.94494 0 - 5 0.999938 6.71868e-06 - 6 109.47 0.000949787 ----------------- Step 375000 ----- CPU = 1052.9221 (sec) ---------------- -TotEng = -3259.3804 KinEng = 681.8596 Temp = 314.7932 -PotEng = -3941.2400 E_bond = 0.3335 E_angle = 5.3134 -E_dihed = 0.2890 E_impro = 0.0000 E_vdwl = 752.3687 -E_coul = 14721.5342 E_long = -19421.0789 Press = 751.1434 -Volume = 10707.2303 -SHAKE stats (type/ave/delta) on step 380000 - 2 1.08992 4.89686e-07 - 4 0.944935 0 - 5 0.999932 4.18497e-06 - 6 109.47 0.000415401 ----------------- Step 380000 ----- CPU = 1065.7800 (sec) ---------------- -TotEng = -3352.6221 KinEng = 663.4913 Temp = 306.3132 -PotEng = -4016.1135 E_bond = 0.0445 E_angle = 7.9476 -E_dihed = 0.0712 E_impro = 0.0000 E_vdwl = 783.8758 -E_coul = 14616.6096 E_long = -19424.6621 Press = 287.5725 -Volume = 10905.9593 -SHAKE stats (type/ave/delta) on step 385000 - 2 1.08994 5.08309e-07 - 4 0.944948 0 - 5 0.999947 5.52528e-06 - 6 109.47 0.000476888 ----------------- Step 385000 ----- CPU = 1078.5346 (sec) ---------------- -TotEng = -3417.0640 KinEng = 630.8360 Temp = 291.2372 -PotEng = -4047.8999 E_bond = 0.7004 E_angle = 2.2236 -E_dihed = 0.1001 E_impro = 0.0000 E_vdwl = 770.1137 -E_coul = 14599.1169 E_long = -19420.1547 Press = -366.5919 -Volume = 10954.3382 -SHAKE stats (type/ave/delta) on step 390000 - 2 1.0899 5.76724e-07 - 4 0.944914 0 - 5 0.99991 4.30495e-06 - 6 109.47 0.000382198 ----------------- Step 390000 ----- CPU = 1091.4227 (sec) ---------------- -TotEng = -3391.3279 KinEng = 627.6511 Temp = 289.7669 -PotEng = -4018.9790 E_bond = 0.3025 E_angle = 5.0992 -E_dihed = 0.3330 E_impro = 0.0000 E_vdwl = 784.5610 -E_coul = 14614.1256 E_long = -19423.4003 Press = 92.8064 -Volume = 10958.5125 -SHAKE stats (type/ave/delta) on step 395000 - 2 1.09002 1.13096e-06 - 4 0.945016 0 - 5 1.00002 6.64571e-06 - 6 109.47 0.000616951 ----------------- Step 395000 ----- CPU = 1104.0494 (sec) ---------------- -TotEng = -3418.3341 KinEng = 613.0442 Temp = 283.0233 -PotEng = -4031.3783 E_bond = 2.3675 E_angle = 5.0049 -E_dihed = 0.1556 E_impro = 0.0000 E_vdwl = 775.8000 -E_coul = 14610.7718 E_long = -19425.4781 Press = -242.1845 -Volume = 10744.9146 -SHAKE stats (type/ave/delta) on step 400000 - 2 1.09009 5.25454e-07 - 4 0.945076 0 - 5 1.00008 4.29759e-06 - 6 109.47 0.000518304 ----------------- Step 400000 ----- CPU = 1116.5057 (sec) ---------------- -TotEng = -3327.8595 KinEng = 682.3654 Temp = 315.0268 -PotEng = -4010.2249 E_bond = 0.7537 E_angle = 2.5410 -E_dihed = 1.2764 E_impro = 0.0000 E_vdwl = 776.1969 -E_coul = 14631.9733 E_long = -19422.9663 Press = 451.9626 -Volume = 10847.5835 -SHAKE stats (type/ave/delta) on step 405000 - 2 1.08986 3.1058e-07 - 4 0.944882 0 - 5 0.999876 4.28468e-06 - 6 109.47 0.000368282 ----------------- Step 405000 ----- CPU = 1130.8042 (sec) ---------------- -TotEng = -3381.0183 KinEng = 666.3934 Temp = 307.6530 -PotEng = -4047.4117 E_bond = 1.9127 E_angle = 2.7291 -E_dihed = 0.4929 E_impro = 0.0000 E_vdwl = 827.7339 -E_coul = 14542.2359 E_long = -19422.5163 Press = 1256.3453 -Volume = 10806.4669 -SHAKE stats (type/ave/delta) on step 410000 - 2 1.08995 1.79637e-07 - 4 0.944959 0 - 5 0.999957 3.96634e-06 - 6 109.47 0.00036723 ----------------- Step 410000 ----- CPU = 1144.8398 (sec) ---------------- -TotEng = -3438.1019 KinEng = 660.3256 Temp = 304.8517 -PotEng = -4098.4274 E_bond = 0.3795 E_angle = 5.1459 -E_dihed = 0.9197 E_impro = 0.0000 E_vdwl = 819.0138 -E_coul = 14501.7377 E_long = -19425.6241 Press = -4.9669 -Volume = 11114.3799 -SHAKE stats (type/ave/delta) on step 415000 - 2 1.0899 4.37939e-07 - 4 0.94491 0 - 5 0.999906 4.60602e-06 - 6 109.47 0.000618121 ----------------- Step 415000 ----- CPU = 1158.6238 (sec) ---------------- -TotEng = -3366.7815 KinEng = 644.6205 Temp = 297.6011 -PotEng = -4011.4020 E_bond = 0.2704 E_angle = 3.6489 -E_dihed = 0.2578 E_impro = 0.0000 E_vdwl = 749.9077 -E_coul = 14658.3063 E_long = -19423.7930 Press = -457.7025 -Volume = 10928.0755 -SHAKE stats (type/ave/delta) on step 420000 - 2 1.09005 6.07916e-08 - 4 0.945045 0 - 5 1.00005 3.41969e-06 - 6 109.47 0.00037349 ----------------- Step 420000 ----- CPU = 1172.6534 (sec) ---------------- -TotEng = -3340.3825 KinEng = 656.5783 Temp = 303.1217 -PotEng = -3996.9608 E_bond = 0.2088 E_angle = 3.4351 -E_dihed = 0.4352 E_impro = 0.0000 E_vdwl = 740.3101 -E_coul = 14679.6832 E_long = -19421.0331 Press = -560.8079 -Volume = 11105.2162 -SHAKE stats (type/ave/delta) on step 425000 - 2 1.09005 2.39207e-07 - 4 0.945044 0 - 5 1.00005 5.03269e-06 - 6 109.47 0.000506923 ----------------- Step 425000 ----- CPU = 1186.4239 (sec) ---------------- -TotEng = -3391.3863 KinEng = 613.5296 Temp = 283.2475 -PotEng = -4004.9160 E_bond = 0.7659 E_angle = 3.9233 -E_dihed = 1.2178 E_impro = 0.0000 E_vdwl = 751.4808 -E_coul = 14660.6288 E_long = -19422.9325 Press = -627.0113 -Volume = 11114.7965 -SHAKE stats (type/ave/delta) on step 430000 - 2 1.09 2.54349e-07 - 4 0.945004 0 - 5 1.00001 3.82598e-06 - 6 109.47 0.00035545 ----------------- Step 430000 ----- CPU = 1200.2476 (sec) ---------------- -TotEng = -3275.8858 KinEng = 652.3998 Temp = 301.1926 -PotEng = -3928.2856 E_bond = 0.1332 E_angle = 3.6232 -E_dihed = 2.7025 E_impro = 0.0000 E_vdwl = 776.8148 -E_coul = 14708.9182 E_long = -19420.4775 Press = 713.3029 -Volume = 10967.2089 -SHAKE stats (type/ave/delta) on step 435000 - 2 1.08993 2.53015e-06 - 4 0.94494 1.66533e-15 - 5 0.999938 1.20782e-05 - 6 109.47 0.000792126 ----------------- Step 435000 ----- CPU = 1214.3617 (sec) ---------------- -TotEng = -3302.2803 KinEng = 652.9024 Temp = 301.4246 -PotEng = -3955.1827 E_bond = 1.0661 E_angle = 3.6303 -E_dihed = 0.9667 E_impro = 0.0000 E_vdwl = 755.8787 -E_coul = 14705.4735 E_long = -19422.1980 Press = -215.3898 -Volume = 11165.9066 -SHAKE stats (type/ave/delta) on step 440000 - 2 1.08992 9.65758e-07 - 4 0.944934 1.66533e-15 - 5 0.999931 8.98638e-06 - 6 109.47 0.000761183 ----------------- Step 440000 ----- CPU = 1228.2734 (sec) ---------------- -TotEng = -3348.2064 KinEng = 676.6062 Temp = 312.3679 -PotEng = -4024.8126 E_bond = 0.0416 E_angle = 4.5902 -E_dihed = 1.3341 E_impro = 0.0000 E_vdwl = 813.4394 -E_coul = 14580.7968 E_long = -19425.0148 Press = 696.4884 -Volume = 11022.9022 -SHAKE stats (type/ave/delta) on step 445000 - 2 1.0899 9.588e-07 - 4 0.944917 0 - 5 0.999913 5.48396e-06 - 6 109.47 0.000489463 ----------------- Step 445000 ----- CPU = 1242.0264 (sec) ---------------- -TotEng = -3342.5750 KinEng = 670.1728 Temp = 309.3978 -PotEng = -4012.7478 E_bond = 0.1825 E_angle = 2.1560 -E_dihed = 0.7693 E_impro = 0.0000 E_vdwl = 800.3070 -E_coul = 14607.4219 E_long = -19423.5845 Press = 353.5812 -Volume = 11089.0442 -SHAKE stats (type/ave/delta) on step 450000 - 2 1.08997 9.3799e-07 - 4 0.944973 0 - 5 0.999972 1.17433e-05 - 6 109.47 0.00100945 ----------------- Step 450000 ----- CPU = 1255.7251 (sec) ---------------- -TotEng = -3329.5778 KinEng = 649.9707 Temp = 300.0712 -PotEng = -3979.5485 E_bond = 0.2809 E_angle = 1.2724 -E_dihed = 0.5280 E_impro = 0.0000 E_vdwl = 753.6038 -E_coul = 14688.9815 E_long = -19424.2152 Press = -369.8497 -Volume = 11117.8664 -SHAKE stats (type/ave/delta) on step 455000 - 2 1.08988 3.89849e-06 - 4 0.944899 0 - 5 0.999895 1.48105e-05 - 6 109.47 0.00102008 ----------------- Step 455000 ----- CPU = 1269.4633 (sec) ---------------- -TotEng = -3386.4709 KinEng = 621.4483 Temp = 286.9033 -PotEng = -4007.9192 E_bond = 0.1669 E_angle = 1.7519 -E_dihed = 0.6563 E_impro = 0.0000 E_vdwl = 725.8768 -E_coul = 14689.2012 E_long = -19425.5723 Press = -487.5576 -Volume = 10699.5613 -SHAKE stats (type/ave/delta) on step 460000 - 2 1.08996 1.60252e-06 - 4 0.944964 0 - 5 0.999962 8.40114e-06 - 6 109.47 0.000577104 ----------------- Step 460000 ----- CPU = 1283.5805 (sec) ---------------- -TotEng = -3334.3828 KinEng = 642.6122 Temp = 296.6740 -PotEng = -3976.9950 E_bond = 0.4544 E_angle = 3.2520 -E_dihed = 0.0585 E_impro = 0.0000 E_vdwl = 726.8084 -E_coul = 14713.6106 E_long = -19421.1789 Press = -896.5658 -Volume = 11096.0937 -SHAKE stats (type/ave/delta) on step 465000 - 2 1.09002 5.82515e-06 - 4 0.945016 0 - 5 1.00002 7.49803e-06 - 6 109.47 0.00075768 ----------------- Step 465000 ----- CPU = 1297.4505 (sec) ---------------- -TotEng = -3367.0444 KinEng = 661.7786 Temp = 305.5225 -PotEng = -4028.8231 E_bond = 0.1165 E_angle = 1.5239 -E_dihed = 0.0339 E_impro = 0.0000 E_vdwl = 741.4161 -E_coul = 14652.2986 E_long = -19424.2121 Press = -179.1161 -Volume = 10741.5285 -SHAKE stats (type/ave/delta) on step 470000 - 2 1.08998 3.05663e-06 - 4 0.944986 4.44089e-16 - 5 0.999986 6.68816e-06 - 6 109.47 0.000654197 ----------------- Step 470000 ----- CPU = 1311.2690 (sec) ---------------- -TotEng = -3389.9197 KinEng = 612.0802 Temp = 282.5783 -PotEng = -4001.9999 E_bond = 0.5006 E_angle = 2.8326 -E_dihed = 1.4865 E_impro = 0.0000 E_vdwl = 770.9955 -E_coul = 14646.2900 E_long = -19424.1050 Press = 53.9154 -Volume = 10806.1129 -SHAKE stats (type/ave/delta) on step 475000 - 2 1.09007 1.39859e-07 - 4 0.945062 0 - 5 1.00007 4.55428e-06 - 6 109.47 0.000476495 ----------------- Step 475000 ----- CPU = 1325.0314 (sec) ---------------- -TotEng = -3350.0890 KinEng = 654.1859 Temp = 302.0172 -PotEng = -4004.2750 E_bond = 1.1525 E_angle = 2.0695 -E_dihed = 1.4381 E_impro = 0.0000 E_vdwl = 765.0797 -E_coul = 14649.4455 E_long = -19423.4603 Press = -7.3744 -Volume = 10960.3397 -SHAKE stats (type/ave/delta) on step 480000 - 2 1.08993 1.17907e-06 - 4 0.944939 0 - 5 0.999936 6.03869e-06 - 6 109.47 0.000531638 ----------------- Step 480000 ----- CPU = 1338.9829 (sec) ---------------- -TotEng = -3292.2331 KinEng = 637.1215 Temp = 294.1391 -PotEng = -3929.3547 E_bond = 0.4588 E_angle = 2.7736 -E_dihed = 0.3505 E_impro = 0.0000 E_vdwl = 742.3282 -E_coul = 14747.7986 E_long = -19423.0644 Press = 204.2037 -Volume = 10975.2421 -SHAKE stats (type/ave/delta) on step 485000 - 2 1.09 7.02542e-07 - 4 0.945 0 - 5 1 6.78767e-06 - 6 109.47 0.000514182 ----------------- Step 485000 ----- CPU = 1353.3229 (sec) ---------------- -TotEng = -3386.7545 KinEng = 633.7881 Temp = 292.6002 -PotEng = -4020.5427 E_bond = 0.3011 E_angle = 3.7129 -E_dihed = 1.3400 E_impro = 0.0000 E_vdwl = 715.6647 -E_coul = 14680.3336 E_long = -19421.8950 Press = -1074.5552 -Volume = 10917.0546 -SHAKE stats (type/ave/delta) on step 490000 - 2 1.09009 1.25737e-06 - 4 0.945082 0 - 5 1.00008 1.09464e-05 - 6 109.47 0.00108256 ----------------- Step 490000 ----- CPU = 1367.1870 (sec) ---------------- -TotEng = -3385.1845 KinEng = 632.7906 Temp = 292.1396 -PotEng = -4017.9751 E_bond = 0.4098 E_angle = 3.2725 -E_dihed = 0.3661 E_impro = 0.0000 E_vdwl = 782.2863 -E_coul = 14620.2523 E_long = -19424.5620 Press = -203.9293 -Volume = 11134.7522 -SHAKE stats (type/ave/delta) on step 495000 - 2 1.09013 1.4761e-06 - 4 0.94511 0 - 5 1.00012 6.25228e-06 - 6 109.47 0.000712223 ----------------- Step 495000 ----- CPU = 1380.9164 (sec) ---------------- -TotEng = -3324.8564 KinEng = 652.4906 Temp = 301.2345 -PotEng = -3977.3470 E_bond = 0.4914 E_angle = 4.3078 -E_dihed = 0.5650 E_impro = 0.0000 E_vdwl = 759.1505 -E_coul = 14681.8705 E_long = -19423.7321 Press = 59.3762 -Volume = 10941.2689 -SHAKE stats (type/ave/delta) on step 500000 - 2 1.08999 2.01642e-06 - 4 0.944987 2.22045e-16 - 5 0.999987 8.76571e-06 - 6 109.47 0.000699194 ----------------- Step 500000 ----- CPU = 1395.2877 (sec) ---------------- -TotEng = -3340.4691 KinEng = 652.4025 Temp = 301.1938 -PotEng = -3992.8716 E_bond = 1.6997 E_angle = 2.7591 -E_dihed = 0.1088 E_impro = 0.0000 E_vdwl = 765.7357 -E_coul = 14661.1644 E_long = -19424.3392 Press = 75.9345 -Volume = 11091.9778 -SHAKE stats (type/ave/delta) on step 505000 - 2 1.09005 2.45793e-06 - 4 0.945048 1.33227e-15 - 5 1.00005 6.8189e-06 - 6 109.47 0.000713605 ----------------- Step 505000 ----- CPU = 1408.5571 (sec) ---------------- -TotEng = -3388.6941 KinEng = 629.3559 Temp = 290.5539 -PotEng = -4018.0500 E_bond = 1.0260 E_angle = 3.5461 -E_dihed = 0.3628 E_impro = 0.0000 E_vdwl = 770.9115 -E_coul = 14629.3716 E_long = -19423.2679 Press = -319.1951 -Volume = 10931.1334 -SHAKE stats (type/ave/delta) on step 510000 - 2 1.09 5.70886e-07 - 4 0.945002 0 - 5 1 5.02254e-06 - 6 109.47 0.000407013 ----------------- Step 510000 ----- CPU = 1421.6646 (sec) ---------------- -TotEng = -3368.3035 KinEng = 620.1776 Temp = 286.3166 -PotEng = -3988.4812 E_bond = 0.0801 E_angle = 4.2158 -E_dihed = 0.6497 E_impro = 0.0000 E_vdwl = 764.5768 -E_coul = 14663.7475 E_long = -19421.7510 Press = -222.0047 -Volume = 11325.7372 -SHAKE stats (type/ave/delta) on step 515000 - 2 1.09007 2.28803e-06 - 4 0.945065 0 - 5 1.00007 9.67832e-06 - 6 109.47 0.000769982 ----------------- Step 515000 ----- CPU = 1434.3049 (sec) ---------------- -TotEng = -3295.9152 KinEng = 630.3412 Temp = 291.0088 -PotEng = -3926.2563 E_bond = 0.7897 E_angle = 6.9774 -E_dihed = 0.0594 E_impro = 0.0000 E_vdwl = 798.9021 -E_coul = 14690.1661 E_long = -19423.1510 Press = 1140.0499 -Volume = 11032.0250 -SHAKE stats (type/ave/delta) on step 520000 - 2 1.08995 4.52444e-06 - 4 0.944958 0 - 5 0.999958 1.28471e-05 - 6 109.47 0.00162578 ----------------- Step 520000 ----- CPU = 1447.4499 (sec) ---------------- -TotEng = -3307.4829 KinEng = 675.0021 Temp = 311.6274 -PotEng = -3982.4851 E_bond = 0.2156 E_angle = 4.7212 -E_dihed = 0.6320 E_impro = 0.0000 E_vdwl = 735.6694 -E_coul = 14698.9043 E_long = -19422.6275 Press = -490.6400 -Volume = 11064.3877 -SHAKE stats (type/ave/delta) on step 525000 - 2 1.09008 1.66721e-06 - 4 0.945072 0 - 5 1.00008 8.13577e-06 - 6 109.47 0.000704005 ----------------- Step 525000 ----- CPU = 1460.3817 (sec) ---------------- -TotEng = -3348.7648 KinEng = 640.7247 Temp = 295.8026 -PotEng = -3989.4895 E_bond = 0.0240 E_angle = 5.1621 -E_dihed = 0.6007 E_impro = 0.0000 E_vdwl = 733.9575 -E_coul = 14695.3026 E_long = -19424.5365 Press = -275.3411 -Volume = 10789.7375 -SHAKE stats (type/ave/delta) on step 530000 - 2 1.09005 1.15467e-06 - 4 0.945047 0 - 5 1.00005 4.41638e-06 - 6 109.47 0.000447519 ----------------- Step 530000 ----- CPU = 1474.8075 (sec) ---------------- -TotEng = -3417.9949 KinEng = 626.2598 Temp = 289.1246 -PotEng = -4044.2547 E_bond = 0.5847 E_angle = 5.9239 -E_dihed = 0.2910 E_impro = 0.0000 E_vdwl = 783.5776 -E_coul = 14590.2396 E_long = -19424.8716 Press = -187.4118 -Volume = 10978.8132 -SHAKE stats (type/ave/delta) on step 535000 - 2 1.09 1.10839e-05 - 4 0.945001 0 - 5 1 1.62083e-05 - 6 109.47 0.00135923 ----------------- Step 535000 ----- CPU = 1488.6457 (sec) ---------------- -TotEng = -3323.4072 KinEng = 632.0767 Temp = 291.8100 -PotEng = -3955.4839 E_bond = 0.1247 E_angle = 4.3993 -E_dihed = 0.1812 E_impro = 0.0000 E_vdwl = 757.4009 -E_coul = 14705.2800 E_long = -19422.8700 Press = 185.2596 -Volume = 10951.1807 -SHAKE stats (type/ave/delta) on step 540000 - 2 1.08993 7.9008e-07 - 4 0.944935 0 - 5 0.999933 4.35667e-06 - 6 109.47 0.000429889 ----------------- Step 540000 ----- CPU = 1502.0122 (sec) ---------------- -TotEng = -3388.1583 KinEng = 620.2860 Temp = 286.3666 -PotEng = -4008.4442 E_bond = 0.5973 E_angle = 3.0295 -E_dihed = 0.8419 E_impro = 0.0000 E_vdwl = 765.3598 -E_coul = 14643.7382 E_long = -19422.0109 Press = -436.2535 -Volume = 11019.2186 -SHAKE stats (type/ave/delta) on step 545000 - 2 1.08989 6.4857e-07 - 4 0.944907 0 - 5 0.999902 5.91314e-06 - 6 109.47 0.000398451 ----------------- Step 545000 ----- CPU = 1515.8608 (sec) ---------------- -TotEng = -3330.2876 KinEng = 669.4560 Temp = 309.0669 -PotEng = -3999.7436 E_bond = 0.2302 E_angle = 3.8635 -E_dihed = 0.6794 E_impro = 0.0000 E_vdwl = 777.8258 -E_coul = 14643.8785 E_long = -19426.2209 Press = 575.3119 -Volume = 10802.3310 -SHAKE stats (type/ave/delta) on step 550000 - 2 1.09 3.6426e-07 - 4 0.944998 0 - 5 0.999999 3.97768e-06 - 6 109.47 0.000337285 ----------------- Step 550000 ----- CPU = 1529.6330 (sec) ---------------- -TotEng = -3304.3637 KinEng = 659.3909 Temp = 304.4201 -PotEng = -3963.7546 E_bond = 0.5001 E_angle = 2.2155 -E_dihed = 0.5738 E_impro = 0.0000 E_vdwl = 767.1270 -E_coul = 14690.1621 E_long = -19424.3330 Press = 87.4903 -Volume = 11183.1704 -SHAKE stats (type/ave/delta) on step 555000 - 2 1.09003 3.35932e-06 - 4 0.945027 0 - 5 1.00003 5.67307e-06 - 6 109.47 0.000816927 ----------------- Step 555000 ----- CPU = 1543.7405 (sec) ---------------- -TotEng = -3313.2622 KinEng = 671.3126 Temp = 309.9240 -PotEng = -3984.5749 E_bond = 0.3687 E_angle = 1.7888 -E_dihed = 0.4498 E_impro = 0.0000 E_vdwl = 721.5821 -E_coul = 14713.7352 E_long = -19422.4996 Press = -1099.0396 -Volume = 11264.0886 -SHAKE stats (type/ave/delta) on step 560000 - 2 1.08997 6.67311e-07 - 4 0.944976 0 - 5 0.999975 6.61853e-06 - 6 109.47 0.000438939 ----------------- Step 560000 ----- CPU = 1557.5953 (sec) ---------------- -TotEng = -3376.7342 KinEng = 654.2422 Temp = 302.0432 -PotEng = -4030.9763 E_bond = 0.3536 E_angle = 3.9702 -E_dihed = 0.6594 E_impro = 0.0000 E_vdwl = 783.9073 -E_coul = 14603.8255 E_long = -19423.6924 Press = 181.4691 -Volume = 10951.7186 -SHAKE stats (type/ave/delta) on step 565000 - 2 1.0899 4.20561e-06 - 4 0.944913 0 - 5 0.999908 1.05781e-05 - 6 109.47 0.00103179 ----------------- Step 565000 ----- CPU = 1571.3023 (sec) ---------------- -TotEng = -3364.6671 KinEng = 617.0235 Temp = 284.8604 -PotEng = -3981.6905 E_bond = 0.7576 E_angle = 4.7810 -E_dihed = 0.1239 E_impro = 0.0000 E_vdwl = 824.8011 -E_coul = 14611.4615 E_long = -19423.6156 Press = 1560.5380 -Volume = 10810.2758 -SHAKE stats (type/ave/delta) on step 570000 - 2 1.09012 1.30401e-07 - 4 0.945108 0 - 5 1.00012 3.98272e-06 - 6 109.47 0.000359308 ----------------- Step 570000 ----- CPU = 1585.1436 (sec) ---------------- -TotEng = -3314.7960 KinEng = 685.4339 Temp = 316.4434 -PotEng = -4000.2300 E_bond = 0.7276 E_angle = 2.0528 -E_dihed = 0.2400 E_impro = 0.0000 E_vdwl = 786.5443 -E_coul = 14633.9965 E_long = -19423.7911 Press = 826.4552 -Volume = 10795.0339 -SHAKE stats (type/ave/delta) on step 575000 - 2 1.09004 1.62785e-07 - 4 0.945033 0 - 5 1.00004 5.71335e-06 - 6 109.47 0.000467041 ----------------- Step 575000 ----- CPU = 1598.7604 (sec) ---------------- -TotEng = -3356.4934 KinEng = 654.6469 Temp = 302.2300 -PotEng = -4011.1403 E_bond = 0.3813 E_angle = 2.9527 -E_dihed = 0.6801 E_impro = 0.0000 E_vdwl = 818.4712 -E_coul = 14590.6744 E_long = -19424.3001 Press = 705.5486 -Volume = 10950.0591 -SHAKE stats (type/ave/delta) on step 580000 - 2 1.09013 8.55523e-07 - 4 0.945117 0 - 5 1.00012 1.13025e-05 - 6 109.47 0.000976632 ----------------- Step 580000 ----- CPU = 1612.3223 (sec) ---------------- -TotEng = -3351.7153 KinEng = 621.2585 Temp = 286.8156 -PotEng = -3972.9737 E_bond = 0.9060 E_angle = 3.2126 -E_dihed = 1.2705 E_impro = 0.0000 E_vdwl = 725.5782 -E_coul = 14718.0813 E_long = -19422.0224 Press = -666.9518 -Volume = 10736.9375 -SHAKE stats (type/ave/delta) on step 585000 - 2 1.08996 1.04127e-06 - 4 0.944963 0 - 5 0.999961 5.57881e-06 - 6 109.47 0.000517966 ----------------- Step 585000 ----- CPU = 1625.8508 (sec) ---------------- -TotEng = -3327.8090 KinEng = 644.8698 Temp = 297.7162 -PotEng = -3972.6788 E_bond = 0.6572 E_angle = 3.8029 -E_dihed = 0.8191 E_impro = 0.0000 E_vdwl = 726.3638 -E_coul = 14717.2249 E_long = -19421.5466 Press = -528.8752 -Volume = 11002.0944 -SHAKE stats (type/ave/delta) on step 590000 - 2 1.08992 4.90924e-07 - 4 0.944933 0 - 5 0.99993 4.80453e-06 - 6 109.47 0.000433773 ----------------- Step 590000 ----- CPU = 1639.5164 (sec) ---------------- -TotEng = -3313.4755 KinEng = 683.9284 Temp = 315.7484 -PotEng = -3997.4039 E_bond = 1.4957 E_angle = 3.2141 -E_dihed = 0.2538 E_impro = 0.0000 E_vdwl = 794.2535 -E_coul = 14625.0564 E_long = -19421.6774 Press = 347.3236 -Volume = 11096.3397 -SHAKE stats (type/ave/delta) on step 595000 - 2 1.08997 1.64551e-06 - 4 0.944972 0 - 5 0.999972 6.10697e-06 - 6 109.47 0.000596087 ----------------- Step 595000 ----- CPU = 1653.4898 (sec) ---------------- -TotEng = -3348.0281 KinEng = 647.8443 Temp = 299.0894 -PotEng = -3995.8723 E_bond = 0.6602 E_angle = 2.5663 -E_dihed = 0.9404 E_impro = 0.0000 E_vdwl = 724.3074 -E_coul = 14701.2884 E_long = -19425.6350 Press = -518.0915 -Volume = 11016.2280 -SHAKE stats (type/ave/delta) on step 600000 - 2 1.09004 7.95424e-07 - 4 0.945035 4.44089e-16 - 5 1.00004 5.87734e-06 - 6 109.47 0.000648057 ----------------- Step 600000 ----- CPU = 1667.4230 (sec) ---------------- -TotEng = -3320.4929 KinEng = 696.1800 Temp = 321.4045 -PotEng = -4016.6730 E_bond = 0.6228 E_angle = 2.0349 -E_dihed = 0.1117 E_impro = 0.0000 E_vdwl = 840.4909 -E_coul = 14564.4739 E_long = -19424.4071 Press = 1489.7923 -Volume = 10853.6518 -SHAKE stats (type/ave/delta) on step 605000 - 2 1.08991 1.28072e-06 - 4 0.94492 0 - 5 0.999918 1.01747e-05 - 6 109.47 0.000677173 ----------------- Step 605000 ----- CPU = 1681.5575 (sec) ---------------- -TotEng = -3336.5210 KinEng = 646.6653 Temp = 298.5451 -PotEng = -3983.1863 E_bond = 0.1991 E_angle = 3.9485 -E_dihed = 0.7414 E_impro = 0.0000 E_vdwl = 811.3030 -E_coul = 14620.7287 E_long = -19420.1071 Press = 1342.6563 -Volume = 10731.8365 -SHAKE stats (type/ave/delta) on step 610000 - 2 1.09006 3.07575e-07 - 4 0.945048 0 - 5 1.00005 3.83795e-06 - 6 109.47 0.000382783 ----------------- Step 610000 ----- CPU = 1695.9052 (sec) ---------------- -TotEng = -3307.3256 KinEng = 661.3296 Temp = 305.3152 -PotEng = -3968.6552 E_bond = 0.7041 E_angle = 4.9627 -E_dihed = 1.1869 E_impro = 0.0000 E_vdwl = 802.4330 -E_coul = 14649.3342 E_long = -19427.2761 Press = 423.0979 -Volume = 11393.4651 -SHAKE stats (type/ave/delta) on step 615000 - 2 1.09001 3.99172e-07 - 4 0.94501 0 - 5 1.00001 5.22899e-06 - 6 109.47 0.000453528 ----------------- Step 615000 ----- CPU = 1710.0352 (sec) ---------------- -TotEng = -3385.1819 KinEng = 645.6717 Temp = 298.0864 -PotEng = -4030.8535 E_bond = 1.8080 E_angle = 3.4876 -E_dihed = 0.9361 E_impro = 0.0000 E_vdwl = 757.8376 -E_coul = 14630.1131 E_long = -19425.0359 Press = -207.3300 -Volume = 10929.5375 -SHAKE stats (type/ave/delta) on step 620000 - 2 1.0899 2.03137e-06 - 4 0.944915 0 - 5 0.999911 7.10106e-06 - 6 109.47 0.000700327 ----------------- Step 620000 ----- CPU = 1724.4683 (sec) ---------------- -TotEng = -3285.0755 KinEng = 644.1444 Temp = 297.3813 -PotEng = -3929.2199 E_bond = 0.4653 E_angle = 3.5173 -E_dihed = 0.1250 E_impro = 0.0000 E_vdwl = 740.0560 -E_coul = 14749.7335 E_long = -19423.1170 Press = -144.3853 -Volume = 11191.7386 -SHAKE stats (type/ave/delta) on step 625000 - 2 1.08998 6.59096e-07 - 4 0.944986 0 - 5 0.999986 5.1446e-06 - 6 109.47 0.000418124 ----------------- Step 625000 ----- CPU = 1738.5776 (sec) ---------------- -TotEng = -3363.6372 KinEng = 617.2221 Temp = 284.9522 -PotEng = -3980.8594 E_bond = 1.7388 E_angle = 2.4027 -E_dihed = 1.5309 E_impro = 0.0000 E_vdwl = 813.1185 -E_coul = 14624.3019 E_long = -19423.9522 Press = 1123.8917 -Volume = 11013.7202 -SHAKE stats (type/ave/delta) on step 630000 - 2 1.08988 1.17155e-06 - 4 0.944898 0 - 5 0.999893 5.07674e-06 - 6 109.47 0.000562547 ----------------- Step 630000 ----- CPU = 1751.4981 (sec) ---------------- -TotEng = -3335.8715 KinEng = 651.7455 Temp = 300.8905 -PotEng = -3987.6169 E_bond = 0.1626 E_angle = 2.8718 -E_dihed = 0.4418 E_impro = 0.0000 E_vdwl = 822.8465 -E_coul = 14607.2226 E_long = -19421.1622 Press = 1083.1125 -Volume = 11016.2684 -SHAKE stats (type/ave/delta) on step 635000 - 2 1.09006 2.83876e-07 - 4 0.94505 0 - 5 1.00005 5.49147e-06 - 6 109.47 0.000577638 ----------------- Step 635000 ----- CPU = 1764.3809 (sec) ---------------- -TotEng = -3357.9029 KinEng = 665.0972 Temp = 307.0546 -PotEng = -4023.0001 E_bond = 0.4489 E_angle = 4.8856 -E_dihed = 0.1258 E_impro = 0.0000 E_vdwl = 743.5320 -E_coul = 14653.4144 E_long = -19425.4068 Press = -844.8865 -Volume = 10967.5693 -SHAKE stats (type/ave/delta) on step 640000 - 2 1.09018 6.71395e-06 - 4 0.94516 1.66533e-15 - 5 1.00017 1.22286e-05 - 6 109.47 0.00149854 ----------------- Step 640000 ----- CPU = 1777.7401 (sec) ---------------- -TotEng = -3339.6195 KinEng = 650.9363 Temp = 300.5169 -PotEng = -3990.5558 E_bond = 0.0621 E_angle = 4.1910 -E_dihed = 1.2463 E_impro = 0.0000 E_vdwl = 770.5929 -E_coul = 14657.1858 E_long = -19423.8339 Press = 121.2463 -Volume = 11018.1476 -SHAKE stats (type/ave/delta) on step 645000 - 2 1.09002 2.02933e-06 - 4 0.945019 0 - 5 1.00002 9.38706e-06 - 6 109.47 0.000810483 ----------------- Step 645000 ----- CPU = 1790.6587 (sec) ---------------- -TotEng = -3389.2578 KinEng = 658.2584 Temp = 303.8973 -PotEng = -4047.5162 E_bond = 0.7220 E_angle = 5.2791 -E_dihed = 0.7707 E_impro = 0.0000 E_vdwl = 784.8596 -E_coul = 14587.6650 E_long = -19426.8126 Press = 50.9293 -Volume = 10883.5846 -SHAKE stats (type/ave/delta) on step 650000 - 2 1.08999 3.65208e-07 - 4 0.944995 0 - 5 0.999995 4.07562e-06 - 6 109.47 0.000382154 ----------------- Step 650000 ----- CPU = 1803.3205 (sec) ---------------- -TotEng = -3352.4987 KinEng = 629.8070 Temp = 290.7622 -PotEng = -3982.3058 E_bond = 0.9128 E_angle = 3.7621 -E_dihed = 0.8962 E_impro = 0.0000 E_vdwl = 718.4048 -E_coul = 14717.9581 E_long = -19424.2398 Press = -813.3181 -Volume = 10970.4948 -SHAKE stats (type/ave/delta) on step 655000 - 2 1.08992 1.89643e-07 - 4 0.944935 0 - 5 0.999932 3.91713e-06 - 6 109.47 0.000382569 ----------------- Step 655000 ----- CPU = 1817.7229 (sec) ---------------- -TotEng = -3336.5919 KinEng = 653.6505 Temp = 301.7700 -PotEng = -3990.2425 E_bond = 0.4234 E_angle = 4.3041 -E_dihed = 0.1964 E_impro = 0.0000 E_vdwl = 768.9353 -E_coul = 14661.3530 E_long = -19425.4547 Press = 694.3120 -Volume = 10637.0382 -SHAKE stats (type/ave/delta) on step 660000 - 2 1.09003 2.18092e-06 - 4 0.945029 0 - 5 1.00003 7.39811e-06 - 6 109.47 0.000734907 ----------------- Step 660000 ----- CPU = 1831.4567 (sec) ---------------- -TotEng = -3350.4408 KinEng = 675.8692 Temp = 312.0277 -PotEng = -4026.3100 E_bond = 0.1879 E_angle = 3.8288 -E_dihed = 0.9133 E_impro = 0.0000 E_vdwl = 772.9844 -E_coul = 14621.6322 E_long = -19425.8567 Press = 130.4426 -Volume = 10863.0607 -SHAKE stats (type/ave/delta) on step 665000 - 2 1.0901 1.39258e-06 - 4 0.945085 0 - 5 1.00009 6.31856e-06 - 6 109.47 0.00053767 ----------------- Step 665000 ----- CPU = 1845.0787 (sec) ---------------- -TotEng = -3429.5406 KinEng = 621.0452 Temp = 286.7172 -PotEng = -4050.5858 E_bond = 0.2861 E_angle = 2.8098 -E_dihed = 0.8099 E_impro = 0.0000 E_vdwl = 805.7471 -E_coul = 14567.3903 E_long = -19427.6291 Press = 210.7136 -Volume = 10973.1862 -SHAKE stats (type/ave/delta) on step 670000 - 2 1.08993 1.8394e-06 - 4 0.94494 0 - 5 0.999937 9.66633e-06 - 6 109.47 0.00105419 ----------------- Step 670000 ----- CPU = 1858.7439 (sec) ---------------- -TotEng = -3355.7237 KinEng = 648.4119 Temp = 299.3515 -PotEng = -4004.1356 E_bond = 0.6994 E_angle = 5.3152 -E_dihed = 1.2726 E_impro = 0.0000 E_vdwl = 725.1982 -E_coul = 14686.9233 E_long = -19423.5443 Press = -1016.3764 -Volume = 11005.9220 -SHAKE stats (type/ave/delta) on step 675000 - 2 1.08994 6.42771e-07 - 4 0.944946 0 - 5 0.999943 4.01676e-06 - 6 109.47 0.000407288 ----------------- Step 675000 ----- CPU = 1872.6344 (sec) ---------------- -TotEng = -3363.0028 KinEng = 667.2355 Temp = 308.0418 -PotEng = -4030.2383 E_bond = 0.0481 E_angle = 2.3482 -E_dihed = 1.5613 E_impro = 0.0000 E_vdwl = 768.3725 -E_coul = 14619.7640 E_long = -19422.3325 Press = -40.8423 -Volume = 10860.6736 -SHAKE stats (type/ave/delta) on step 680000 - 2 1.08998 7.70667e-07 - 4 0.944985 0 - 5 0.999983 5.87349e-06 - 6 109.47 0.000470757 ----------------- Step 680000 ----- CPU = 1886.6549 (sec) ---------------- -TotEng = -3375.7952 KinEng = 655.0606 Temp = 302.4210 -PotEng = -4030.8559 E_bond = 0.2907 E_angle = 2.6715 -E_dihed = 0.3410 E_impro = 0.0000 E_vdwl = 799.4989 -E_coul = 14590.2673 E_long = -19423.9252 Press = 147.3439 -Volume = 11050.3098 -SHAKE stats (type/ave/delta) on step 685000 - 2 1.09005 1.37673e-06 - 4 0.945046 0 - 5 1.00005 5.94638e-06 - 6 109.47 0.000662941 ----------------- Step 685000 ----- CPU = 1900.3550 (sec) ---------------- -TotEng = -3323.7139 KinEng = 674.1979 Temp = 311.2561 -PotEng = -3997.9118 E_bond = 0.7437 E_angle = 2.7180 -E_dihed = 1.1630 E_impro = 0.0000 E_vdwl = 751.2557 -E_coul = 14668.5679 E_long = -19422.3600 Press = -130.6134 -Volume = 10847.1795 -SHAKE stats (type/ave/delta) on step 690000 - 2 1.09004 5.11028e-07 + 5 1.00007 8.89863e-06 + 6 109.47 0.000816047 +---------------- Step 15000 ----- CPU = 46.5743 (sec) ---------------- +TotEng = -3375.0022 KinEng = 634.7394 Temp = 293.0393 +PotEng = -4009.7416 E_bond = 0.1649 E_angle = 3.9474 +E_dihed = 0.5600 E_impro = 0.0000 E_vdwl = 770.5225 +E_coul = 14727.6263 E_long = -19512.5628 Press = -190.2936 +Volume = 11012.7669 +SHAKE stats (type/ave/delta) on step 20000 + 2 1.09004 3.16251e-06 4 0.945038 0 - 5 1.00004 4.02592e-06 - 6 109.47 0.000417172 ----------------- Step 690000 ----- CPU = 1914.5880 (sec) ---------------- -TotEng = -3291.1074 KinEng = 667.9329 Temp = 308.3637 -PotEng = -3959.0404 E_bond = 0.1231 E_angle = 5.1795 -E_dihed = 1.2343 E_impro = 0.0000 E_vdwl = 720.4093 -E_coul = 14734.8042 E_long = -19420.7908 Press = -514.0493 -Volume = 10942.0648 -SHAKE stats (type/ave/delta) on step 695000 - 2 1.09007 2.68149e-07 - 4 0.945062 0 - 5 1.00007 4.38829e-06 - 6 109.47 0.000409028 ----------------- Step 695000 ----- CPU = 1928.9683 (sec) ---------------- -TotEng = -3345.8850 KinEng = 660.9513 Temp = 305.1405 -PotEng = -4006.8363 E_bond = 0.3782 E_angle = 5.3082 -E_dihed = 0.2501 E_impro = 0.0000 E_vdwl = 723.7019 -E_coul = 14685.6086 E_long = -19422.0833 Press = -1356.0303 -Volume = 11138.5132 -SHAKE stats (type/ave/delta) on step 700000 - 2 1.09011 8.66123e-07 - 4 0.945097 0 - 5 1.0001 4.55574e-06 - 6 109.47 0.000434315 ----------------- Step 700000 ----- CPU = 1942.8293 (sec) ---------------- -TotEng = -3350.2916 KinEng = 654.1423 Temp = 301.9971 -PotEng = -4004.4339 E_bond = 0.5699 E_angle = 2.8444 -E_dihed = 0.3550 E_impro = 0.0000 E_vdwl = 794.1368 -E_coul = 14621.8768 E_long = -19424.2167 Press = 707.6767 -Volume = 10898.2364 -SHAKE stats (type/ave/delta) on step 705000 - 2 1.09002 6.88882e-08 - 4 0.945015 0 - 5 1.00002 3.99723e-06 - 6 109.47 0.000374356 ----------------- Step 705000 ----- CPU = 1956.7639 (sec) ---------------- -TotEng = -3344.7263 KinEng = 651.0200 Temp = 300.5556 -PotEng = -3995.7463 E_bond = 0.1504 E_angle = 3.6050 -E_dihed = 0.7886 E_impro = 0.0000 E_vdwl = 723.8172 -E_coul = 14700.8774 E_long = -19424.9850 Press = -760.7320 -Volume = 10930.3000 -SHAKE stats (type/ave/delta) on step 710000 - 2 1.09012 5.05342e-06 - 4 0.945108 0 - 5 1.00011 1.39085e-05 - 6 109.47 0.00159834 ----------------- Step 710000 ----- CPU = 1971.1782 (sec) ---------------- -TotEng = -3320.9632 KinEng = 665.1079 Temp = 307.0595 -PotEng = -3986.0711 E_bond = 0.7771 E_angle = 2.3388 -E_dihed = 0.0806 E_impro = 0.0000 E_vdwl = 764.3404 -E_coul = 14671.1645 E_long = -19424.7723 Press = 204.5076 -Volume = 11047.6842 -SHAKE stats (type/ave/delta) on step 715000 - 2 1.08998 3.1421e-07 - 4 0.944979 0 - 5 0.999979 4.3312e-06 - 6 109.47 0.000429805 ----------------- Step 715000 ----- CPU = 1985.3920 (sec) ---------------- -TotEng = -3321.4405 KinEng = 663.3032 Temp = 306.2263 -PotEng = -3984.7437 E_bond = 0.4476 E_angle = 3.6126 -E_dihed = 1.6069 E_impro = 0.0000 E_vdwl = 741.9473 -E_coul = 14691.1397 E_long = -19423.4979 Press = -283.3624 -Volume = 10972.6970 -SHAKE stats (type/ave/delta) on step 720000 - 2 1.09 2.81902e-06 - 4 0.945002 0 - 5 1 6.02225e-06 - 6 109.47 0.000655899 ----------------- Step 720000 ----- CPU = 1999.2796 (sec) ---------------- -TotEng = -3432.4075 KinEng = 634.5439 Temp = 292.9491 -PotEng = -4066.9514 E_bond = 1.7777 E_angle = 3.7165 -E_dihed = 2.8193 E_impro = 0.0000 E_vdwl = 782.9644 -E_coul = 14566.0910 E_long = -19424.3204 Press = 43.4413 -Volume = 10846.1178 -SHAKE stats (type/ave/delta) on step 725000 - 2 1.09012 3.63589e-06 - 4 0.945098 0 - 5 1.00011 7.66521e-06 - 6 109.47 0.000775 ----------------- Step 725000 ----- CPU = 2012.9779 (sec) ---------------- -TotEng = -3327.1679 KinEng = 670.1632 Temp = 309.3934 -PotEng = -3997.3311 E_bond = 0.0457 E_angle = 6.7274 -E_dihed = 1.4099 E_impro = 0.0000 E_vdwl = 792.3754 -E_coul = 14627.8313 E_long = -19425.7208 Press = 420.7856 -Volume = 10893.5145 -SHAKE stats (type/ave/delta) on step 730000 - 2 1.09019 4.99538e-06 - 4 0.945166 0 - 5 1.00017 9.96995e-06 - 6 109.47 0.00135231 ----------------- Step 730000 ----- CPU = 2026.7890 (sec) ---------------- -TotEng = -3375.8406 KinEng = 660.4745 Temp = 304.9204 -PotEng = -4036.3151 E_bond = 0.3245 E_angle = 6.5444 -E_dihed = 2.1510 E_impro = 0.0000 E_vdwl = 798.6728 -E_coul = 14580.1860 E_long = -19424.1939 Press = 383.7748 -Volume = 10943.0783 -SHAKE stats (type/ave/delta) on step 735000 - 2 1.09003 1.25626e-06 - 4 0.945026 0 - 5 1.00003 4.22458e-06 - 6 109.47 0.000450248 ----------------- Step 735000 ----- CPU = 2040.5030 (sec) ---------------- -TotEng = -3374.0310 KinEng = 628.7838 Temp = 290.2898 -PotEng = -4002.8148 E_bond = 1.1346 E_angle = 6.0811 -E_dihed = 1.8522 E_impro = 0.0000 E_vdwl = 773.9069 -E_coul = 14639.3004 E_long = -19425.0899 Press = -117.9651 -Volume = 11201.9165 -SHAKE stats (type/ave/delta) on step 740000 - 2 1.09009 6.38709e-07 - 4 0.945075 0 - 5 1.00008 4.0987e-06 - 6 109.47 0.000396615 ----------------- Step 740000 ----- CPU = 2054.1106 (sec) ---------------- -TotEng = -3335.7160 KinEng = 663.1420 Temp = 306.1519 -PotEng = -3998.8580 E_bond = 1.0202 E_angle = 4.8182 -E_dihed = 1.2977 E_impro = 0.0000 E_vdwl = 719.4277 -E_coul = 14699.3665 E_long = -19424.7884 Press = -878.5013 -Volume = 10794.7373 -SHAKE stats (type/ave/delta) on step 745000 - 2 1.09002 2.37676e-06 - 4 0.945016 0 - 5 1.00002 4.97778e-06 - 6 109.47 0.000516155 ----------------- Step 745000 ----- CPU = 2067.6966 (sec) ---------------- -TotEng = -3319.2424 KinEng = 656.0861 Temp = 302.8944 -PotEng = -3975.3285 E_bond = 1.1479 E_angle = 2.8843 -E_dihed = 0.4334 E_impro = 0.0000 E_vdwl = 792.3319 -E_coul = 14652.4338 E_long = -19424.5597 Press = 1091.1769 -Volume = 10862.4465 -SHAKE stats (type/ave/delta) on step 750000 - 2 1.08995 3.17651e-06 - 4 0.944955 0 - 5 0.999953 9.17341e-06 - 6 109.47 0.000762175 ----------------- Step 750000 ----- CPU = 2081.4320 (sec) ---------------- -TotEng = -3392.5471 KinEng = 627.3697 Temp = 289.6370 -PotEng = -4019.9168 E_bond = 0.3002 E_angle = 3.4645 -E_dihed = 1.1905 E_impro = 0.0000 E_vdwl = 749.6915 -E_coul = 14649.8348 E_long = -19424.3982 Press = -685.7394 -Volume = 11054.1607 -SHAKE stats (type/ave/delta) on step 755000 - 2 1.09 2.85155e-07 - 4 0.944999 0 - 5 0.999999 3.77215e-06 - 6 109.47 0.000445125 ----------------- Step 755000 ----- CPU = 2094.4524 (sec) ---------------- -TotEng = -3388.9082 KinEng = 628.2794 Temp = 290.0570 -PotEng = -4017.1876 E_bond = 0.3422 E_angle = 1.7571 -E_dihed = 0.0863 E_impro = 0.0000 E_vdwl = 747.2986 -E_coul = 14655.8997 E_long = -19422.5714 Press = -715.8265 -Volume = 11020.5335 -SHAKE stats (type/ave/delta) on step 760000 - 2 1.09002 1.96276e-06 - 4 0.945018 0 - 5 1.00002 7.39368e-06 - 6 109.47 0.0006306 ----------------- Step 760000 ----- CPU = 2107.7964 (sec) ---------------- -TotEng = -3340.6489 KinEng = 651.9428 Temp = 300.9816 -PotEng = -3992.5917 E_bond = 0.1111 E_angle = 2.6419 -E_dihed = 2.0098 E_impro = 0.0000 E_vdwl = 788.0260 -E_coul = 14636.9069 E_long = -19422.2873 Press = 772.8385 -Volume = 10801.2640 -SHAKE stats (type/ave/delta) on step 765000 - 2 1.08997 1.14401e-06 - 4 0.944976 0 - 5 0.999975 6.75574e-06 - 6 109.47 0.000639344 ----------------- Step 765000 ----- CPU = 2121.1074 (sec) ---------------- -TotEng = -3298.6157 KinEng = 686.0172 Temp = 316.7127 -PotEng = -3984.6329 E_bond = 0.0287 E_angle = 4.4521 -E_dihed = 1.1832 E_impro = 0.0000 E_vdwl = 757.8357 -E_coul = 14675.1997 E_long = -19423.3323 Press = 19.4307 -Volume = 11020.8490 -SHAKE stats (type/ave/delta) on step 770000 - 2 1.09 2.80744e-06 - 4 0.945001 0 - 5 1 1.02502e-05 - 6 109.47 0.000919606 ----------------- Step 770000 ----- CPU = 2134.2001 (sec) ---------------- -TotEng = -3406.4168 KinEng = 647.3046 Temp = 298.8403 -PotEng = -4053.7215 E_bond = 0.5748 E_angle = 2.1822 -E_dihed = 0.9496 E_impro = 0.0000 E_vdwl = 724.0991 -E_coul = 14642.0028 E_long = -19423.5300 Press = -1453.1366 -Volume = 11041.9161 -SHAKE stats (type/ave/delta) on step 775000 - 2 1.08992 2.14714e-06 - 4 0.94493 0 - 5 0.999927 2.00488e-05 - 6 109.47 0.00142723 ----------------- Step 775000 ----- CPU = 2147.6545 (sec) ---------------- -TotEng = -3298.3679 KinEng = 658.8786 Temp = 304.1836 -PotEng = -3957.2465 E_bond = 0.2653 E_angle = 4.9424 -E_dihed = 0.0731 E_impro = 0.0000 E_vdwl = 734.4762 -E_coul = 14725.0112 E_long = -19422.0147 Press = -676.1528 -Volume = 11198.7120 -SHAKE stats (type/ave/delta) on step 780000 - 2 1.08989 1.26978e-06 - 4 0.9449 1.33227e-15 - 5 0.999896 9.09382e-06 - 6 109.47 0.000582935 ----------------- Step 780000 ----- CPU = 2161.3688 (sec) ---------------- -TotEng = -3364.1065 KinEng = 668.6645 Temp = 308.7015 -PotEng = -4032.7710 E_bond = 0.8010 E_angle = 4.1138 -E_dihed = 0.7755 E_impro = 0.0000 E_vdwl = 823.2231 -E_coul = 14563.8110 E_long = -19425.4955 Press = 1362.5893 -Volume = 10719.7777 -SHAKE stats (type/ave/delta) on step 785000 - 2 1.09 3.84556e-06 - 4 0.945 0 - 5 0.999999 8.33296e-06 - 6 109.47 0.000700733 ----------------- Step 785000 ----- CPU = 2175.0399 (sec) ---------------- -TotEng = -3341.3459 KinEng = 646.4930 Temp = 298.4656 -PotEng = -3987.8389 E_bond = 0.0634 E_angle = 4.5427 -E_dihed = 1.4356 E_impro = 0.0000 E_vdwl = 727.2654 -E_coul = 14704.4204 E_long = -19425.5664 Press = -942.2499 -Volume = 11193.2659 -SHAKE stats (type/ave/delta) on step 790000 - 2 1.09 4.44281e-07 - 4 0.944999 0 - 5 1 3.8749e-06 - 6 109.47 0.000377783 ----------------- Step 790000 ----- CPU = 2188.9710 (sec) ---------------- -TotEng = -3309.8319 KinEng = 683.0239 Temp = 315.3308 -PotEng = -3992.8559 E_bond = 0.3193 E_angle = 3.8094 -E_dihed = 0.9928 E_impro = 0.0000 E_vdwl = 756.5833 -E_coul = 14666.1104 E_long = -19420.6710 Press = -174.7273 -Volume = 11002.5191 -SHAKE stats (type/ave/delta) on step 795000 - 2 1.08994 8.9922e-07 - 4 0.944952 0 - 5 0.999949 5.86543e-06 - 6 109.47 0.000524502 ----------------- Step 795000 ----- CPU = 2202.9433 (sec) ---------------- -TotEng = -3350.6896 KinEng = 637.9914 Temp = 294.5407 -PotEng = -3988.6810 E_bond = 0.6152 E_angle = 6.5717 -E_dihed = 0.1626 E_impro = 0.0000 E_vdwl = 784.0450 -E_coul = 14643.1284 E_long = -19423.2039 Press = 902.8390 -Volume = 10665.8405 -SHAKE stats (type/ave/delta) on step 800000 - 2 1.08993 5.04345e-07 - 4 0.94494 0 - 5 0.999939 3.99608e-06 - 6 109.47 0.00037781 ----------------- Step 800000 ----- CPU = 2217.0637 (sec) ---------------- -TotEng = -3382.4810 KinEng = 645.6100 Temp = 298.0579 -PotEng = -4028.0910 E_bond = 0.8327 E_angle = 8.2741 -E_dihed = 0.2368 E_impro = 0.0000 E_vdwl = 742.3731 -E_coul = 14643.3738 E_long = -19423.1816 Press = -649.2366 -Volume = 11036.8965 -SHAKE stats (type/ave/delta) on step 805000 - 2 1.0901 2.80578e-06 - 4 0.945086 0 - 5 1.00009 9.08581e-06 - 6 109.47 0.000992564 ----------------- Step 805000 ----- CPU = 2231.1096 (sec) ---------------- -TotEng = -3375.7648 KinEng = 619.5815 Temp = 286.0414 -PotEng = -3995.3463 E_bond = 0.7724 E_angle = 5.9572 -E_dihed = 1.0012 E_impro = 0.0000 E_vdwl = 721.1468 -E_coul = 14698.6775 E_long = -19422.9014 Press = -1049.9119 -Volume = 10999.6988 -SHAKE stats (type/ave/delta) on step 810000 - 2 1.09012 4.46598e-06 - 4 0.945103 1.11022e-15 - 5 1.00011 1.14082e-05 - 6 109.47 0.000914691 ----------------- Step 810000 ----- CPU = 2245.3640 (sec) ---------------- -TotEng = -3355.0410 KinEng = 635.7164 Temp = 293.4904 -PotEng = -3990.7575 E_bond = 0.2686 E_angle = 9.8174 -E_dihed = 0.3478 E_impro = 0.0000 E_vdwl = 817.8245 -E_coul = 14605.8708 E_long = -19424.8866 Press = 1166.4632 -Volume = 10867.9167 -SHAKE stats (type/ave/delta) on step 815000 - 2 1.08994 4.77128e-06 - 4 0.944948 0 - 5 0.999946 1.02329e-05 - 6 109.47 0.00081538 ----------------- Step 815000 ----- CPU = 2259.4550 (sec) ---------------- -TotEng = -3341.4605 KinEng = 633.6985 Temp = 292.5588 -PotEng = -3975.1590 E_bond = 0.0831 E_angle = 9.6677 -E_dihed = 0.6303 E_impro = 0.0000 E_vdwl = 724.2938 -E_coul = 14715.4830 E_long = -19425.3168 Press = -799.7834 -Volume = 11039.1645 -SHAKE stats (type/ave/delta) on step 820000 - 2 1.09002 3.54099e-06 - 4 0.945016 0 - 5 1.00002 1.02659e-05 - 6 109.47 0.000836864 ----------------- Step 820000 ----- CPU = 2273.4903 (sec) ---------------- -TotEng = -3337.8871 KinEng = 669.9376 Temp = 309.2893 -PotEng = -4007.8247 E_bond = 0.2953 E_angle = 3.9596 -E_dihed = 0.2389 E_impro = 0.0000 E_vdwl = 739.1384 -E_coul = 14670.9068 E_long = -19422.3638 Press = -705.1075 -Volume = 11018.8110 -SHAKE stats (type/ave/delta) on step 825000 - 2 1.08985 2.84582e-06 - 4 0.94487 0 - 5 0.999864 9.6068e-06 - 6 109.47 0.00111926 ----------------- Step 825000 ----- CPU = 2287.3312 (sec) ---------------- -TotEng = -3355.6976 KinEng = 642.3212 Temp = 296.5396 -PotEng = -3998.0189 E_bond = 0.4086 E_angle = 4.0272 -E_dihed = 1.0587 E_impro = 0.0000 E_vdwl = 730.7023 -E_coul = 14686.9767 E_long = -19421.1924 Press = -855.4100 -Volume = 11141.0813 -SHAKE stats (type/ave/delta) on step 830000 - 2 1.0899 2.46739e-06 - 4 0.944911 0 - 5 0.999907 8.684e-06 - 6 109.47 0.000616065 ----------------- Step 830000 ----- CPU = 2301.0995 (sec) ---------------- -TotEng = -3369.1823 KinEng = 638.3534 Temp = 294.7078 -PotEng = -4007.5357 E_bond = 0.7516 E_angle = 3.8828 -E_dihed = 0.4245 E_impro = 0.0000 E_vdwl = 784.3797 -E_coul = 14627.3771 E_long = -19424.3514 Press = 319.7861 -Volume = 10866.1197 -SHAKE stats (type/ave/delta) on step 835000 - 2 1.08991 1.50289e-06 - 4 0.944924 0 - 5 0.99992 5.88623e-06 - 6 109.47 0.000560553 ----------------- Step 835000 ----- CPU = 2315.2053 (sec) ---------------- -TotEng = -3391.0699 KinEng = 633.5530 Temp = 292.4916 -PotEng = -4024.6229 E_bond = 0.7586 E_angle = 4.9587 -E_dihed = 0.2195 E_impro = 0.0000 E_vdwl = 712.7073 -E_coul = 14682.1581 E_long = -19425.4251 Press = -1417.9709 -Volume = 11038.0707 -SHAKE stats (type/ave/delta) on step 840000 - 2 1.08998 6.22017e-07 - 4 0.944981 0 - 5 0.999981 6.15478e-06 - 6 109.47 0.000562492 ----------------- Step 840000 ----- CPU = 2328.7667 (sec) ---------------- -TotEng = -3415.3673 KinEng = 630.5131 Temp = 291.0882 -PotEng = -4045.8805 E_bond = 0.0254 E_angle = 3.9779 -E_dihed = 0.2352 E_impro = 0.0000 E_vdwl = 791.9198 -E_coul = 14580.2785 E_long = -19422.3173 Press = -73.3745 -Volume = 11005.0971 -SHAKE stats (type/ave/delta) on step 845000 - 2 1.09001 1.5494e-06 - 4 0.945014 0 - 5 1.00001 7.31935e-06 - 6 109.47 0.000963766 ----------------- Step 845000 ----- CPU = 2342.3589 (sec) ---------------- -TotEng = -3360.9485 KinEng = 642.4304 Temp = 296.5900 -PotEng = -4003.3789 E_bond = 0.1892 E_angle = 4.7156 -E_dihed = 1.8212 E_impro = 0.0000 E_vdwl = 756.6674 -E_coul = 14654.3525 E_long = -19421.1247 Press = -403.3941 -Volume = 11080.3361 -SHAKE stats (type/ave/delta) on step 850000 - 2 1.08999 2.57021e-06 - 4 0.944987 1.77636e-15 - 5 0.999988 9.10449e-06 - 6 109.47 0.00076819 ----------------- Step 850000 ----- CPU = 2356.2852 (sec) ---------------- -TotEng = -3345.2899 KinEng = 618.1795 Temp = 285.3942 -PotEng = -3963.4695 E_bond = 0.8940 E_angle = 3.6261 -E_dihed = 1.1794 E_impro = 0.0000 E_vdwl = 797.5672 -E_coul = 14656.6494 E_long = -19423.3856 Press = 639.9342 -Volume = 10989.7126 -SHAKE stats (type/ave/delta) on step 855000 - 2 1.09 5.56166e-08 - 4 0.944999 0 - 5 1 3.44337e-06 - 6 109.47 0.000363285 ----------------- Step 855000 ----- CPU = 2369.9773 (sec) ---------------- -TotEng = -3310.7670 KinEng = 664.4078 Temp = 306.7363 -PotEng = -3975.1748 E_bond = 0.5073 E_angle = 3.1847 -E_dihed = 0.6729 E_impro = 0.0000 E_vdwl = 742.7228 -E_coul = 14701.4551 E_long = -19423.7175 Press = -733.6612 -Volume = 11307.1787 -SHAKE stats (type/ave/delta) on step 860000 - 2 1.08997 7.09211e-07 - 4 0.944976 0 - 5 0.999976 3.91282e-06 - 6 109.47 0.000410202 ----------------- Step 860000 ----- CPU = 2383.8177 (sec) ---------------- -TotEng = -3359.8915 KinEng = 639.9090 Temp = 295.4260 -PotEng = -3999.8006 E_bond = 0.1615 E_angle = 3.8209 -E_dihed = 0.4190 E_impro = 0.0000 E_vdwl = 747.6754 -E_coul = 14671.9234 E_long = -19423.8007 Press = -415.1960 -Volume = 11118.1266 -SHAKE stats (type/ave/delta) on step 865000 - 2 1.08996 2.60693e-07 - 4 0.944969 1.77636e-15 - 5 0.999968 4.4006e-06 - 6 109.47 0.000402404 ----------------- Step 865000 ----- CPU = 2397.3765 (sec) ---------------- -TotEng = -3404.4515 KinEng = 633.1862 Temp = 292.3223 -PotEng = -4037.6377 E_bond = 0.4655 E_angle = 1.9692 -E_dihed = 0.9811 E_impro = 0.0000 E_vdwl = 811.7577 -E_coul = 14572.1822 E_long = -19424.9934 Press = 391.7656 -Volume = 11030.0791 -SHAKE stats (type/ave/delta) on step 870000 - 2 1.09001 4.45857e-06 - 4 0.945009 1.66533e-15 - 5 1.00001 1.30554e-05 - 6 109.47 0.00175391 ----------------- Step 870000 ----- CPU = 2411.1391 (sec) ---------------- -TotEng = -3333.4947 KinEng = 670.5604 Temp = 309.5768 -PotEng = -4004.0551 E_bond = 0.4133 E_angle = 3.7114 -E_dihed = 0.1385 E_impro = 0.0000 E_vdwl = 850.6732 -E_coul = 14563.3609 E_long = -19422.3525 Press = 1613.8263 -Volume = 10897.9429 -SHAKE stats (type/ave/delta) on step 875000 - 2 1.08999 2.44955e-06 - 4 0.944992 0 - 5 0.999994 9.14856e-06 - 6 109.47 0.000806027 ----------------- Step 875000 ----- CPU = 2424.7013 (sec) ---------------- -TotEng = -3383.6708 KinEng = 637.4149 Temp = 294.2745 -PotEng = -4021.0857 E_bond = 0.0806 E_angle = 2.7311 -E_dihed = 0.7466 E_impro = 0.0000 E_vdwl = 776.7414 -E_coul = 14621.5389 E_long = -19422.9244 Press = -161.0896 -Volume = 10994.9004 -SHAKE stats (type/ave/delta) on step 880000 - 2 1.09005 5.83018e-06 - 4 0.945044 0 - 5 1.00005 1.35144e-05 - 6 109.47 0.00066849 ----------------- Step 880000 ----- CPU = 2437.5882 (sec) ---------------- -TotEng = -3332.9484 KinEng = 681.3535 Temp = 314.5596 -PotEng = -4014.3018 E_bond = 1.3026 E_angle = 2.8721 -E_dihed = 1.4509 E_impro = 0.0000 E_vdwl = 756.0932 -E_coul = 14646.9317 E_long = -19422.9524 Press = 103.9431 -Volume = 10915.8194 -SHAKE stats (type/ave/delta) on step 885000 - 2 1.08991 4.71976e-06 - 4 0.94492 0 - 5 0.999918 1.45794e-05 - 6 109.47 0.0012651 ----------------- Step 885000 ----- CPU = 2449.9823 (sec) ---------------- -TotEng = -3386.5125 KinEng = 648.6727 Temp = 299.4719 -PotEng = -4035.1852 E_bond = 0.1327 E_angle = 2.4471 -E_dihed = 1.1309 E_impro = 0.0000 E_vdwl = 786.1481 -E_coul = 14597.3485 E_long = -19422.3924 Press = 27.3135 -Volume = 11104.6289 -SHAKE stats (type/ave/delta) on step 890000 - 2 1.09 1.62346e-06 - 4 0.945003 0 - 5 1 6.57441e-06 - 6 109.47 0.000715892 ----------------- Step 890000 ----- CPU = 2462.3612 (sec) ---------------- -TotEng = -3285.1843 KinEng = 676.2164 Temp = 312.1880 -PotEng = -3961.4007 E_bond = 0.1510 E_angle = 5.3135 -E_dihed = 0.0797 E_impro = 0.0000 E_vdwl = 789.7227 -E_coul = 14666.8550 E_long = -19423.5226 Press = 664.7811 -Volume = 11133.3970 -SHAKE stats (type/ave/delta) on step 895000 - 2 1.09001 2.14644e-06 - 4 0.94501 0 - 5 1.00001 9.8807e-06 - 6 109.47 0.00135924 ----------------- Step 895000 ----- CPU = 2475.2247 (sec) ---------------- -TotEng = -3336.5852 KinEng = 654.9918 Temp = 302.3892 -PotEng = -3991.5770 E_bond = 0.8668 E_angle = 2.3759 -E_dihed = 0.3251 E_impro = 0.0000 E_vdwl = 814.6783 -E_coul = 14613.9936 E_long = -19423.8168 Press = 1123.5861 -Volume = 10888.9037 -SHAKE stats (type/ave/delta) on step 900000 - 2 1.08996 9.02664e-08 - 4 0.944963 0 - 5 0.999961 3.86304e-06 - 6 109.47 0.000336251 ----------------- Step 900000 ----- CPU = 2488.0207 (sec) ---------------- -TotEng = -3274.7284 KinEng = 691.2078 Temp = 319.1090 -PotEng = -3965.9362 E_bond = 0.2579 E_angle = 3.3892 -E_dihed = 0.3938 E_impro = 0.0000 E_vdwl = 764.5957 -E_coul = 14687.7992 E_long = -19422.3721 Press = 451.9275 -Volume = 10909.7661 -SHAKE stats (type/ave/delta) on step 905000 - 2 1.09011 8.04147e-07 - 4 0.945099 0 - 5 1.0001 7.35979e-06 - 6 109.47 0.00071599 ----------------- Step 905000 ----- CPU = 2501.7638 (sec) ---------------- -TotEng = -3364.3947 KinEng = 687.2203 Temp = 317.2681 -PotEng = -4051.6150 E_bond = 0.6783 E_angle = 3.2416 -E_dihed = 0.3367 E_impro = 0.0000 E_vdwl = 784.0398 -E_coul = 14583.9377 E_long = -19423.8491 Press = 224.9926 -Volume = 10752.6218 -SHAKE stats (type/ave/delta) on step 910000 - 2 1.08995 1.14501e-06 - 4 0.944954 0 - 5 0.999952 9.38264e-06 - 6 109.47 0.000580851 ----------------- Step 910000 ----- CPU = 2515.3728 (sec) ---------------- -TotEng = -3314.1181 KinEng = 673.4153 Temp = 310.8948 -PotEng = -3987.5333 E_bond = 0.4037 E_angle = 2.4799 -E_dihed = 0.6629 E_impro = 0.0000 E_vdwl = 772.7545 -E_coul = 14656.1086 E_long = -19419.9429 Press = 673.8181 -Volume = 10772.7831 -SHAKE stats (type/ave/delta) on step 915000 - 2 1.09005 1.16051e-06 - 4 0.945042 0 - 5 1.00004 6.94809e-06 - 6 109.47 0.000596256 ----------------- Step 915000 ----- CPU = 2528.8830 (sec) ---------------- -TotEng = -3339.5370 KinEng = 627.4940 Temp = 289.6944 -PotEng = -3967.0309 E_bond = 0.1400 E_angle = 3.8849 -E_dihed = 0.2209 E_impro = 0.0000 E_vdwl = 776.5958 -E_coul = 14674.8834 E_long = -19422.7560 Press = 790.9309 -Volume = 10784.3646 -SHAKE stats (type/ave/delta) on step 920000 - 2 1.08996 8.48588e-07 - 4 0.944963 0 - 5 0.999961 9.06743e-06 - 6 109.47 0.000760453 ----------------- Step 920000 ----- CPU = 2542.4454 (sec) ---------------- -TotEng = -3408.0289 KinEng = 643.2837 Temp = 296.9840 -PotEng = -4051.3127 E_bond = 0.2728 E_angle = 3.3989 -E_dihed = 0.2270 E_impro = 0.0000 E_vdwl = 787.1133 -E_coul = 14584.8413 E_long = -19427.1659 Press = -128.8982 -Volume = 10975.6278 -SHAKE stats (type/ave/delta) on step 925000 - 2 1.08995 1.34809e-07 - 4 0.944959 0 - 5 0.999958 3.83949e-06 - 6 109.47 0.000337688 ----------------- Step 925000 ----- CPU = 2556.0323 (sec) ---------------- -TotEng = -3340.7252 KinEng = 645.5254 Temp = 298.0189 -PotEng = -3986.2506 E_bond = 0.4927 E_angle = 3.9832 -E_dihed = 0.4094 E_impro = 0.0000 E_vdwl = 755.8561 -E_coul = 14676.1647 E_long = -19423.1566 Press = -41.0057 -Volume = 10850.3803 -SHAKE stats (type/ave/delta) on step 930000 - 2 1.09001 6.20761e-07 - 4 0.94501 0 - 5 1.00001 6.73273e-06 - 6 109.47 0.00058524 ----------------- Step 930000 ----- CPU = 2569.6358 (sec) ---------------- -TotEng = -3365.6649 KinEng = 652.1514 Temp = 301.0779 -PotEng = -4017.8163 E_bond = 0.0736 E_angle = 2.8198 -E_dihed = 0.4380 E_impro = 0.0000 E_vdwl = 809.5318 -E_coul = 14594.1846 E_long = -19424.8642 Press = 567.5352 -Volume = 10996.9135 -SHAKE stats (type/ave/delta) on step 935000 - 2 1.09015 2.65012e-06 - 4 0.945126 0 - 5 1.00013 7.16085e-06 - 6 109.47 0.000599203 ----------------- Step 935000 ----- CPU = 2582.9591 (sec) ---------------- -TotEng = -3319.9670 KinEng = 662.0435 Temp = 305.6448 -PotEng = -3982.0104 E_bond = 0.0617 E_angle = 4.7951 -E_dihed = 0.5865 E_impro = 0.0000 E_vdwl = 725.4682 -E_coul = 14714.1376 E_long = -19427.0595 Press = -857.4135 -Volume = 11164.5725 -SHAKE stats (type/ave/delta) on step 940000 - 2 1.09004 9.53908e-08 - 4 0.945035 0 - 5 1.00004 3.97125e-06 - 6 109.47 0.000375776 ----------------- Step 940000 ----- CPU = 2596.6130 (sec) ---------------- -TotEng = -3370.0738 KinEng = 653.6197 Temp = 301.7558 -PotEng = -4023.6935 E_bond = 0.1884 E_angle = 2.2935 -E_dihed = 1.3514 E_impro = 0.0000 E_vdwl = 767.1921 -E_coul = 14631.3313 E_long = -19426.0500 Press = -123.0460 -Volume = 10883.1129 -SHAKE stats (type/ave/delta) on step 945000 - 2 1.09013 1.21601e-06 - 4 0.945113 0 - 5 1.00012 5.57336e-06 - 6 109.47 0.000498723 ----------------- Step 945000 ----- CPU = 2610.0819 (sec) ---------------- -TotEng = -3333.3803 KinEng = 653.6892 Temp = 301.7879 -PotEng = -3987.0695 E_bond = 0.7419 E_angle = 5.6420 -E_dihed = 1.3693 E_impro = 0.0000 E_vdwl = 731.2133 -E_coul = 14696.8943 E_long = -19422.9304 Press = -772.3833 -Volume = 10965.4103 -SHAKE stats (type/ave/delta) on step 950000 - 2 1.08999 5.94189e-07 - 4 0.944995 0 - 5 0.999995 6.59629e-06 - 6 109.47 0.00056148 ----------------- Step 950000 ----- CPU = 2623.8222 (sec) ---------------- -TotEng = -3288.4969 KinEng = 680.0123 Temp = 313.9404 -PotEng = -3968.5092 E_bond = 0.3365 E_angle = 2.7571 -E_dihed = 0.2472 E_impro = 0.0000 E_vdwl = 727.8061 -E_coul = 14723.5018 E_long = -19423.1579 Press = -221.6968 -Volume = 10875.0890 -SHAKE stats (type/ave/delta) on step 955000 - 2 1.0901 7.18119e-07 - 4 0.945083 0 - 5 1.00009 6.96886e-06 - 6 109.47 0.000607641 ----------------- Step 955000 ----- CPU = 2638.0162 (sec) ---------------- -TotEng = -3350.1961 KinEng = 682.6798 Temp = 315.1719 -PotEng = -4032.8759 E_bond = 0.4493 E_angle = 5.9968 -E_dihed = 0.2163 E_impro = 0.0000 E_vdwl = 726.8577 -E_coul = 14658.2479 E_long = -19424.6439 Press = -783.0872 -Volume = 10853.4326 -SHAKE stats (type/ave/delta) on step 960000 - 2 1.08991 1.06157e-06 - 4 0.944917 0 - 5 0.999914 1.09891e-05 - 6 109.47 0.000947149 ----------------- Step 960000 ----- CPU = 2651.9772 (sec) ---------------- -TotEng = -3364.9734 KinEng = 644.5180 Temp = 297.5538 -PotEng = -4009.4914 E_bond = 0.0162 E_angle = 2.6225 -E_dihed = 0.3529 E_impro = 0.0000 E_vdwl = 759.4018 -E_coul = 14648.4052 E_long = -19420.2900 Press = -92.3208 -Volume = 10982.0787 -SHAKE stats (type/ave/delta) on step 965000 - 2 1.08989 1.8024e-07 - 4 0.944906 0 - 5 0.999901 3.28365e-06 - 6 109.47 0.000362662 ----------------- Step 965000 ----- CPU = 2665.8671 (sec) ---------------- -TotEng = -3329.7663 KinEng = 658.3966 Temp = 303.9611 -PotEng = -3988.1630 E_bond = 0.5783 E_angle = 1.0545 -E_dihed = 0.4333 E_impro = 0.0000 E_vdwl = 730.0194 -E_coul = 14702.8332 E_long = -19423.0817 Press = -53.1108 -Volume = 10614.8300 -SHAKE stats (type/ave/delta) on step 970000 - 2 1.08998 2.30483e-06 - 4 0.94498 0 - 5 0.99998 8.14537e-06 - 6 109.47 0.000973054 ----------------- Step 970000 ----- CPU = 2679.5908 (sec) ---------------- -TotEng = -3340.5865 KinEng = 630.6216 Temp = 291.1383 -PotEng = -3971.2081 E_bond = 0.6211 E_angle = 3.6576 -E_dihed = 0.3180 E_impro = 0.0000 E_vdwl = 776.4395 -E_coul = 14669.8867 E_long = -19422.1310 Press = 322.0886 -Volume = 11124.1630 -SHAKE stats (type/ave/delta) on step 975000 - 2 1.09001 6.39256e-07 - 4 0.945009 0 - 5 1.00001 4.02891e-06 - 6 109.47 0.000452116 ----------------- Step 975000 ----- CPU = 2693.5411 (sec) ---------------- -TotEng = -3343.7675 KinEng = 645.8326 Temp = 298.1607 -PotEng = -3989.6001 E_bond = 0.2684 E_angle = 6.6418 -E_dihed = 1.3897 E_impro = 0.0000 E_vdwl = 780.4209 -E_coul = 14645.1585 E_long = -19423.4794 Press = 672.2880 -Volume = 10741.3633 -SHAKE stats (type/ave/delta) on step 980000 - 2 1.08995 1.33136e-06 - 4 0.944955 0 - 5 0.999953 4.74049e-06 - 6 109.47 0.000408965 ----------------- Step 980000 ----- CPU = 2707.0301 (sec) ---------------- -TotEng = -3292.6768 KinEng = 668.3193 Temp = 308.5421 -PotEng = -3960.9961 E_bond = 0.2217 E_angle = 5.1666 -E_dihed = 0.9049 E_impro = 0.0000 E_vdwl = 825.5845 -E_coul = 14630.0718 E_long = -19422.9457 Press = 1909.6763 -Volume = 10803.7998 -SHAKE stats (type/ave/delta) on step 985000 - 2 1.08992 1.23515e-06 - 4 0.944926 0 - 5 0.999923 4.42938e-06 - 6 109.47 0.000462728 ----------------- Step 985000 ----- CPU = 2720.7169 (sec) ---------------- -TotEng = -3341.6983 KinEng = 675.7631 Temp = 311.9787 -PotEng = -4017.4614 E_bond = 0.1407 E_angle = 2.2834 -E_dihed = 0.4710 E_impro = 0.0000 E_vdwl = 717.4803 -E_coul = 14684.6159 E_long = -19422.4527 Press = -900.2445 -Volume = 10902.5187 -SHAKE stats (type/ave/delta) on step 990000 - 2 1.0899 5.41355e-07 - 4 0.944912 0 - 5 0.999908 5.61997e-06 - 6 109.47 0.000428622 ----------------- Step 990000 ----- CPU = 2733.9007 (sec) ---------------- -TotEng = -3349.5114 KinEng = 653.5764 Temp = 301.7358 -PotEng = -4003.0878 E_bond = 0.5023 E_angle = 4.3452 -E_dihed = 0.9586 E_impro = 0.0000 E_vdwl = 799.5005 -E_coul = 14614.7002 E_long = -19423.0947 Press = 204.3596 -Volume = 11238.0808 -SHAKE stats (type/ave/delta) on step 995000 - 2 1.09005 3.03438e-07 - 4 0.945046 0 - 5 1.00005 4.54237e-06 - 6 109.47 0.000387541 ----------------- Step 995000 ----- CPU = 2747.0298 (sec) ---------------- -TotEng = -3363.0039 KinEng = 687.8171 Temp = 317.5436 -PotEng = -4050.8210 E_bond = 1.7992 E_angle = 2.5594 -E_dihed = 0.0880 E_impro = 0.0000 E_vdwl = 829.7627 -E_coul = 14538.1555 E_long = -19423.1858 Press = 792.4203 -Volume = 11055.3064 -SHAKE stats (type/ave/delta) on step 1000000 - 2 1.0899 2.16115e-06 - 4 0.944911 0 - 5 0.999908 7.64429e-06 - 6 109.47 0.000691806 ----------------- Step 1000000 ----- CPU = 2761.2959 (sec) ---------------- -TotEng = -3389.0416 KinEng = 651.4481 Temp = 300.7532 -PotEng = -4040.4897 E_bond = 0.5513 E_angle = 3.8013 -E_dihed = 0.7350 E_impro = 0.0000 E_vdwl = 778.7966 -E_coul = 14601.7737 E_long = -19426.1476 Press = 45.2150 -Volume = 10885.3133 -SHAKE stats (type/ave/delta) on step 1005000 - 2 1.09001 1.43747e-06 - 4 0.945014 0 - 5 1.00001 7.40444e-06 - 6 109.47 0.000682436 ----------------- Step 1005000 ----- CPU = 2774.3256 (sec) ---------------- -TotEng = -3356.5609 KinEng = 659.3415 Temp = 304.3973 -PotEng = -4015.9024 E_bond = 0.0509 E_angle = 3.5346 -E_dihed = 0.7521 E_impro = 0.0000 E_vdwl = 782.1303 -E_coul = 14621.4266 E_long = -19423.7969 Press = -113.4253 -Volume = 11045.3962 -SHAKE stats (type/ave/delta) on step 1010000 - 2 1.09002 3.32145e-07 - 4 0.945015 0 - 5 1.00002 5.40167e-06 - 6 109.47 0.00043647 ----------------- Step 1010000 ----- CPU = 2787.3420 (sec) ---------------- -TotEng = -3326.2917 KinEng = 626.1081 Temp = 289.0545 -PotEng = -3952.3998 E_bond = 0.1112 E_angle = 2.7171 -E_dihed = 0.1873 E_impro = 0.0000 E_vdwl = 729.1832 -E_coul = 14741.0621 E_long = -19425.6608 Press = -408.1638 -Volume = 10948.1721 -SHAKE stats (type/ave/delta) on step 1015000 - 2 1.09001 3.05228e-06 - 4 0.945007 0 - 5 1.00001 1.47779e-05 - 6 109.47 0.000955994 ----------------- Step 1015000 ----- CPU = 2800.1311 (sec) ---------------- -TotEng = -3323.5895 KinEng = 675.7477 Temp = 311.9716 -PotEng = -3999.3372 E_bond = 0.1559 E_angle = 3.7019 -E_dihed = 1.3918 E_impro = 0.0000 E_vdwl = 770.3509 -E_coul = 14647.8049 E_long = -19422.7427 Press = 317.5533 -Volume = 10778.5304 -SHAKE stats (type/ave/delta) on step 1020000 - 2 1.08984 2.10179e-06 - 4 0.944861 0 - 5 0.999855 9.20146e-06 - 6 109.47 0.000871069 ----------------- Step 1020000 ----- CPU = 2813.3974 (sec) ---------------- -TotEng = -3384.2644 KinEng = 650.4089 Temp = 300.2734 -PotEng = -4034.6733 E_bond = 0.5409 E_angle = 1.8438 -E_dihed = 0.1296 E_impro = 0.0000 E_vdwl = 796.7175 -E_coul = 14592.1912 E_long = -19426.0962 Press = 667.4532 -Volume = 10798.9443 -SHAKE stats (type/ave/delta) on step 1025000 - 2 1.09001 5.25043e-07 - 4 0.945007 2.22045e-16 - 5 1.00001 5.24534e-06 - 6 109.47 0.000457217 ----------------- Step 1025000 ----- CPU = 2826.5659 (sec) ---------------- -TotEng = -3341.5428 KinEng = 633.1244 Temp = 292.2937 -PotEng = -3974.6672 E_bond = 0.1002 E_angle = 2.3416 -E_dihed = 1.3889 E_impro = 0.0000 E_vdwl = 770.2311 -E_coul = 14674.5849 E_long = -19423.3139 Press = 300.0670 -Volume = 10982.3067 -SHAKE stats (type/ave/delta) on step 1030000 - 2 1.08998 3.17295e-06 - 4 0.944985 0 - 5 0.999985 9.30846e-06 - 6 109.47 0.000957569 ----------------- Step 1030000 ----- CPU = 2840.6604 (sec) ---------------- -TotEng = -3344.0997 KinEng = 639.2192 Temp = 295.1075 -PotEng = -3983.3189 E_bond = 0.0101 E_angle = 2.5878 -E_dihed = 2.8446 E_impro = 0.0000 E_vdwl = 713.9448 -E_coul = 14717.2594 E_long = -19419.9655 Press = -1012.5546 -Volume = 11110.5174 -SHAKE stats (type/ave/delta) on step 1035000 - 2 1.09 5.68596e-07 - 4 0.945 0 - 5 1 3.90605e-06 - 6 109.47 0.000357511 ----------------- Step 1035000 ----- CPU = 2854.9042 (sec) ---------------- -TotEng = -3263.5860 KinEng = 641.8856 Temp = 296.3385 -PotEng = -3905.4717 E_bond = 0.2609 E_angle = 3.8326 -E_dihed = 0.7907 E_impro = 0.0000 E_vdwl = 683.0180 -E_coul = 14830.6535 E_long = -19424.0275 Press = -953.4951 -Volume = 10912.9124 -SHAKE stats (type/ave/delta) on step 1040000 - 2 1.09004 3.08163e-06 - 4 0.945036 0 - 5 1.00004 9.52118e-06 - 6 109.47 0.000913808 ----------------- Step 1040000 ----- CPU = 2868.6158 (sec) ---------------- -TotEng = -3405.7128 KinEng = 640.7733 Temp = 295.8250 -PotEng = -4046.4861 E_bond = 0.0665 E_angle = 3.0579 -E_dihed = 0.5630 E_impro = 0.0000 E_vdwl = 818.5193 -E_coul = 14554.5384 E_long = -19423.2313 Press = 374.8943 -Volume = 11047.5768 -SHAKE stats (type/ave/delta) on step 1045000 - 2 1.08987 8.81005e-07 - 4 0.944888 0 - 5 0.999882 6.74877e-06 - 6 109.47 0.000500999 ----------------- Step 1045000 ----- CPU = 2882.3182 (sec) ---------------- -TotEng = -3382.0457 KinEng = 627.5101 Temp = 289.7018 -PotEng = -4009.5558 E_bond = 0.3955 E_angle = 3.4985 -E_dihed = 0.4935 E_impro = 0.0000 E_vdwl = 832.3734 -E_coul = 14577.3694 E_long = -19423.6861 Press = 882.7317 -Volume = 11181.9473 -SHAKE stats (type/ave/delta) on step 1050000 - 2 1.08981 1.49077e-06 - 4 0.944833 0 - 5 0.999825 8.94964e-06 - 6 109.47 0.000839602 ----------------- Step 1050000 ----- CPU = 2896.0229 (sec) ---------------- -TotEng = -3369.2628 KinEng = 654.7216 Temp = 302.2645 -PotEng = -4023.9844 E_bond = 0.0543 E_angle = 5.0979 -E_dihed = 0.2155 E_impro = 0.0000 E_vdwl = 794.8903 -E_coul = 14599.9279 E_long = -19424.1704 Press = 519.6595 -Volume = 10820.2850 -SHAKE stats (type/ave/delta) on step 1055000 - 2 1.08988 9.40086e-07 - 4 0.944898 0 - 5 0.999893 5.37716e-06 - 6 109.47 0.00046511 ----------------- Step 1055000 ----- CPU = 2910.4704 (sec) ---------------- -TotEng = -3348.7987 KinEng = 648.7928 Temp = 299.5273 -PotEng = -3997.5915 E_bond = 2.0813 E_angle = 4.7394 -E_dihed = 0.3293 E_impro = 0.0000 E_vdwl = 758.5831 -E_coul = 14659.1436 E_long = -19422.4681 Press = -276.8481 -Volume = 11138.0173 -SHAKE stats (type/ave/delta) on step 1060000 - 2 1.09008 4.12697e-06 - 4 0.945069 0 - 5 1.00007 1.15802e-05 - 6 109.47 0.000924798 ----------------- Step 1060000 ----- CPU = 2924.5595 (sec) ---------------- -TotEng = -3409.0344 KinEng = 639.4494 Temp = 295.2138 -PotEng = -4048.4838 E_bond = 0.0357 E_angle = 3.7035 -E_dihed = 0.1524 E_impro = 0.0000 E_vdwl = 813.1966 -E_coul = 14559.9459 E_long = -19425.5178 Press = 472.0185 -Volume = 10991.9319 -SHAKE stats (type/ave/delta) on step 1065000 - 2 1.08987 2.08075e-06 - 4 0.944887 0 - 5 0.99988 2.01694e-05 - 6 109.47 0.00123342 ----------------- Step 1065000 ----- CPU = 2938.4249 (sec) ---------------- -TotEng = -3378.4796 KinEng = 671.8419 Temp = 310.1684 -PotEng = -4050.3216 E_bond = 0.7041 E_angle = 3.5715 -E_dihed = 0.4553 E_impro = 0.0000 E_vdwl = 726.2654 -E_coul = 14643.3051 E_long = -19424.6230 Press = -1372.2296 -Volume = 11075.6788 -SHAKE stats (type/ave/delta) on step 1070000 - 2 1.08991 1.28653e-06 - 4 0.944921 0 - 5 0.999918 6.29866e-06 - 6 109.47 0.000522159 ----------------- Step 1070000 ----- CPU = 2952.2829 (sec) ---------------- -TotEng = -3434.2505 KinEng = 592.8082 Temp = 273.6810 -PotEng = -4027.0587 E_bond = 1.2864 E_angle = 5.2478 -E_dihed = 1.0824 E_impro = 0.0000 E_vdwl = 754.0054 -E_coul = 14636.1260 E_long = -19424.8067 Press = -799.3906 -Volume = 11018.5730 -SHAKE stats (type/ave/delta) on step 1075000 - 2 1.09009 1.3057e-07 - 4 0.945078 0 - 5 1.00008 4.2383e-06 - 6 109.47 0.000401904 ----------------- Step 1075000 ----- CPU = 2966.1111 (sec) ---------------- -TotEng = -3364.7595 KinEng = 662.6715 Temp = 305.9347 -PotEng = -4027.4310 E_bond = 0.8087 E_angle = 3.2347 -E_dihed = 0.1097 E_impro = 0.0000 E_vdwl = 790.4066 -E_coul = 14602.5781 E_long = -19424.5689 Press = 681.0129 -Volume = 10742.8090 -SHAKE stats (type/ave/delta) on step 1080000 - 2 1.09002 4.24482e-08 - 4 0.945021 0 - 5 1.00002 4.15776e-06 - 6 109.47 0.000377182 ----------------- Step 1080000 ----- CPU = 2979.7151 (sec) ---------------- -TotEng = -3400.7263 KinEng = 626.8313 Temp = 289.3884 -PotEng = -4027.5575 E_bond = 0.1661 E_angle = 3.7864 -E_dihed = 0.7067 E_impro = 0.0000 E_vdwl = 849.9250 -E_coul = 14540.8985 E_long = -19423.0403 Press = 822.9509 -Volume = 11183.7732 -SHAKE stats (type/ave/delta) on step 1085000 - 2 1.09009 1.92129e-06 - 4 0.94508 0 - 5 1.00009 6.16121e-06 - 6 109.47 0.000697043 ----------------- Step 1085000 ----- CPU = 2993.4533 (sec) ---------------- -TotEng = -3279.9731 KinEng = 685.0268 Temp = 316.2555 -PotEng = -3964.9999 E_bond = 0.0014 E_angle = 3.8106 -E_dihed = 2.5713 E_impro = 0.0000 E_vdwl = 791.0659 -E_coul = 14661.3241 E_long = -19423.7732 Press = 581.4177 -Volume = 11137.1680 -SHAKE stats (type/ave/delta) on step 1090000 - 2 1.08985 2.43982e-06 - 4 0.944876 0 - 5 0.999866 7.11793e-06 - 6 109.47 0.000746726 ----------------- Step 1090000 ----- CPU = 3007.3601 (sec) ---------------- -TotEng = -3348.4453 KinEng = 649.9658 Temp = 300.0689 -PotEng = -3998.4111 E_bond = 0.0646 E_angle = 5.3409 -E_dihed = 1.4186 E_impro = 0.0000 E_vdwl = 785.2728 -E_coul = 14632.7596 E_long = -19423.2677 Press = 615.6617 -Volume = 10912.7909 -SHAKE stats (type/ave/delta) on step 1095000 - 2 1.08988 2.01865e-06 - 4 0.9449 0 - 5 0.999895 7.79855e-06 - 6 109.47 0.000642713 ----------------- Step 1095000 ----- CPU = 3021.1136 (sec) ---------------- -TotEng = -3399.4845 KinEng = 617.2576 Temp = 284.9685 -PotEng = -4016.7421 E_bond = 0.4499 E_angle = 2.9825 -E_dihed = 0.2171 E_impro = 0.0000 E_vdwl = 758.2414 -E_coul = 14644.7888 E_long = -19423.4219 Press = -631.4566 -Volume = 11093.1140 -SHAKE stats (type/ave/delta) on step 1100000 - 2 1.08995 3.00036e-06 - 4 0.944956 0 - 5 0.999955 7.73034e-06 - 6 109.47 0.000830271 ----------------- Step 1100000 ----- CPU = 3035.0617 (sec) ---------------- -TotEng = -3276.5658 KinEng = 675.9149 Temp = 312.0488 -PotEng = -3952.4807 E_bond = 0.1504 E_angle = 3.1408 -E_dihed = 0.8512 E_impro = 0.0000 E_vdwl = 740.1163 -E_coul = 14724.9968 E_long = -19421.7362 Press = -287.5609 -Volume = 11111.0984 -SHAKE stats (type/ave/delta) on step 1105000 - 2 1.08988 1.22851e-06 - 4 0.944899 0 - 5 0.999894 4.33985e-06 - 6 109.47 0.000429432 ----------------- Step 1105000 ----- CPU = 3049.1838 (sec) ---------------- -TotEng = -3310.4563 KinEng = 673.2302 Temp = 310.8093 -PotEng = -3983.6865 E_bond = 1.0792 E_angle = 6.0763 -E_dihed = 0.0633 E_impro = 0.0000 E_vdwl = 769.1424 -E_coul = 14661.0497 E_long = -19421.0973 Press = 130.9121 -Volume = 10932.4852 -SHAKE stats (type/ave/delta) on step 1110000 - 2 1.08999 1.58116e-06 - 4 0.944996 0 - 5 0.999996 5.27179e-06 - 6 109.47 0.000566871 ----------------- Step 1110000 ----- CPU = 3063.2429 (sec) ---------------- -TotEng = -3332.4908 KinEng = 650.7083 Temp = 300.4117 -PotEng = -3983.1991 E_bond = 0.3830 E_angle = 3.3424 -E_dihed = 0.1161 E_impro = 0.0000 E_vdwl = 757.4243 -E_coul = 14677.1474 E_long = -19421.6123 Press = 178.7947 -Volume = 10926.0152 -SHAKE stats (type/ave/delta) on step 1115000 - 2 1.09019 7.32667e-06 - 4 0.945157 0 - 5 1.00017 1.31321e-05 - 6 109.47 0.0010715 ----------------- Step 1115000 ----- CPU = 3077.4864 (sec) ---------------- -TotEng = -3288.6455 KinEng = 695.5732 Temp = 321.1244 -PotEng = -3984.2187 E_bond = 0.3675 E_angle = 3.0317 -E_dihed = 1.1961 E_impro = 0.0000 E_vdwl = 708.9005 -E_coul = 14727.9726 E_long = -19425.6872 Press = -958.1310 -Volume = 11054.1945 -SHAKE stats (type/ave/delta) on step 1120000 - 2 1.09003 5.57964e-07 - 4 0.945025 0 - 5 1.00003 4.03242e-06 - 6 109.47 0.000413452 ----------------- Step 1120000 ----- CPU = 3091.2381 (sec) ---------------- -TotEng = -3344.6591 KinEng = 643.2065 Temp = 296.9483 -PotEng = -3987.8657 E_bond = 0.9202 E_angle = 1.3918 -E_dihed = 0.9045 E_impro = 0.0000 E_vdwl = 790.8328 -E_coul = 14642.0495 E_long = -19423.9643 Press = 272.4356 -Volume = 11111.6872 -SHAKE stats (type/ave/delta) on step 1125000 - 2 1.09006 3.68358e-06 - 4 0.945051 0 - 5 1.00006 8.69258e-06 - 6 109.47 0.000927788 ----------------- Step 1125000 ----- CPU = 3105.2700 (sec) ---------------- -TotEng = -3339.6194 KinEng = 675.5715 Temp = 311.8902 -PotEng = -4015.1908 E_bond = 0.0772 E_angle = 2.0766 -E_dihed = 0.0527 E_impro = 0.0000 E_vdwl = 730.2137 -E_coul = 14676.3204 E_long = -19423.9315 Press = -702.0752 -Volume = 10907.5993 -SHAKE stats (type/ave/delta) on step 1130000 - 2 1.09003 1.52263e-06 - 4 0.945029 0 - 5 1.00003 1.20713e-05 - 6 109.47 0.000898842 ----------------- Step 1130000 ----- CPU = 3118.6748 (sec) ---------------- -TotEng = -3383.1085 KinEng = 628.2277 Temp = 290.0331 -PotEng = -4011.3362 E_bond = 0.3225 E_angle = 1.2480 -E_dihed = 0.4688 E_impro = 0.0000 E_vdwl = 741.3891 -E_coul = 14670.6168 E_long = -19425.3813 Press = -867.1154 -Volume = 11160.5000 -SHAKE stats (type/ave/delta) on step 1135000 - 2 1.08998 3.42089e-06 - 4 0.944985 0 - 5 0.999983 1.55364e-05 - 6 109.47 0.00129552 ----------------- Step 1135000 ----- CPU = 3131.7231 (sec) ---------------- -TotEng = -3356.0339 KinEng = 621.6073 Temp = 286.9766 -PotEng = -3977.6412 E_bond = 0.7011 E_angle = 2.7751 -E_dihed = 0.2339 E_impro = 0.0000 E_vdwl = 766.5336 -E_coul = 14677.2835 E_long = -19425.1684 Press = -102.9197 -Volume = 11139.4032 -SHAKE stats (type/ave/delta) on step 1140000 - 2 1.0901 3.75171e-06 - 4 0.945084 0 - 5 1.00009 1.90262e-05 - 6 109.47 0.00217226 ----------------- Step 1140000 ----- CPU = 3145.3077 (sec) ---------------- -TotEng = -3340.3756 KinEng = 653.1520 Temp = 301.5399 -PotEng = -3993.5276 E_bond = 0.8253 E_angle = 2.4650 -E_dihed = 0.1537 E_impro = 0.0000 E_vdwl = 792.8223 -E_coul = 14630.6297 E_long = -19420.4235 Press = 563.1774 -Volume = 11026.0381 -SHAKE stats (type/ave/delta) on step 1145000 - 2 1.09009 1.87185e-07 - 4 0.945079 0 - 5 1.00008 3.9657e-06 - 6 109.47 0.000352889 ----------------- Step 1145000 ----- CPU = 3158.1651 (sec) ---------------- -TotEng = -3368.9532 KinEng = 629.8620 Temp = 290.7876 -PotEng = -3998.8152 E_bond = 1.6353 E_angle = 3.2710 -E_dihed = 0.2048 E_impro = 0.0000 E_vdwl = 812.8302 -E_coul = 14606.4167 E_long = -19423.1732 Press = 1234.9008 -Volume = 10796.0842 -SHAKE stats (type/ave/delta) on step 1150000 - 2 1.0901 2.61913e-07 - 4 0.945087 0 - 5 1.00009 5.09615e-06 - 6 109.47 0.000409059 ----------------- Step 1150000 ----- CPU = 3171.3171 (sec) ---------------- -TotEng = -3339.4791 KinEng = 667.1207 Temp = 307.9887 -PotEng = -4006.5997 E_bond = 0.0251 E_angle = 2.6830 -E_dihed = 0.0833 E_impro = 0.0000 E_vdwl = 747.0899 -E_coul = 14667.6211 E_long = -19424.1020 Press = -598.2361 -Volume = 11110.5940 -SHAKE stats (type/ave/delta) on step 1155000 - 2 1.09005 1.23988e-07 - 4 0.945042 0 - 5 1.00005 4.19404e-06 - 6 109.47 0.000403091 ----------------- Step 1155000 ----- CPU = 3185.2674 (sec) ---------------- -TotEng = -3351.1450 KinEng = 635.4137 Temp = 293.3506 -PotEng = -3986.5587 E_bond = 0.0989 E_angle = 3.7051 -E_dihed = 0.6155 E_impro = 0.0000 E_vdwl = 771.6009 -E_coul = 14661.3621 E_long = -19423.9412 Press = 213.7508 -Volume = 10924.6021 -SHAKE stats (type/ave/delta) on step 1160000 - 2 1.09016 1.77366e-06 - 4 0.945142 0 - 5 1.00015 7.76701e-06 - 6 109.47 0.000601172 ----------------- Step 1160000 ----- CPU = 3199.5266 (sec) ---------------- -TotEng = -3350.7205 KinEng = 665.2333 Temp = 307.1174 -PotEng = -4015.9538 E_bond = 0.1854 E_angle = 2.6916 -E_dihed = 0.3134 E_impro = 0.0000 E_vdwl = 730.1220 -E_coul = 14675.7859 E_long = -19425.0520 Press = -1041.4521 -Volume = 11130.9758 -SHAKE stats (type/ave/delta) on step 1165000 - 2 1.09001 5.71632e-07 - 4 0.945008 1.55431e-15 - 5 1.00001 4.27729e-06 - 6 109.47 0.000493799 ----------------- Step 1165000 ----- CPU = 3213.6147 (sec) ---------------- -TotEng = -3349.0546 KinEng = 644.6139 Temp = 297.5981 -PotEng = -3993.6685 E_bond = 0.5222 E_angle = 3.4358 -E_dihed = 0.1087 E_impro = 0.0000 E_vdwl = 791.3530 -E_coul = 14636.0223 E_long = -19425.1106 Press = 501.5895 -Volume = 10883.9016 -SHAKE stats (type/ave/delta) on step 1170000 - 2 1.08986 1.54432e-06 - 4 0.944876 0 - 5 0.999869 1.39469e-05 - 6 109.47 0.002227 ----------------- Step 1170000 ----- CPU = 3227.8179 (sec) ---------------- -TotEng = -3394.8210 KinEng = 613.8356 Temp = 283.3887 -PotEng = -4008.6566 E_bond = 0.1558 E_angle = 5.0141 -E_dihed = 0.0938 E_impro = 0.0000 E_vdwl = 788.6785 -E_coul = 14622.1440 E_long = -19424.7428 Press = 347.9589 -Volume = 10946.1244 -SHAKE stats (type/ave/delta) on step 1175000 - 2 1.09007 8.37268e-07 - 4 0.94506 0 - 5 1.00006 4.088e-06 - 6 109.47 0.000486652 ----------------- Step 1175000 ----- CPU = 3241.4958 (sec) ---------------- -TotEng = -3307.2010 KinEng = 634.5232 Temp = 292.9395 -PotEng = -3941.7243 E_bond = 0.4889 E_angle = 2.7531 -E_dihed = 0.1510 E_impro = 0.0000 E_vdwl = 747.3292 -E_coul = 14728.9234 E_long = -19421.3698 Press = 606.3047 -Volume = 10683.9083 -SHAKE stats (type/ave/delta) on step 1180000 - 2 1.08998 8.3092e-07 + 5 1.00004 1.08834e-05 + 6 109.47 0.000869397 +---------------- Step 20000 ----- CPU = 62.2314 (sec) ---------------- +TotEng = -3305.3239 KinEng = 637.3817 Temp = 294.2592 +PotEng = -3942.7057 E_bond = 0.9438 E_angle = 3.1662 +E_dihed = 1.2728 E_impro = 0.0000 E_vdwl = 746.2285 +E_coul = 14815.0488 E_long = -19509.3657 Press = -61.2623 +Volume = 10938.2476 +SHAKE stats (type/ave/delta) on step 25000 + 2 1.08998 1.75947e-06 4 0.944984 0 - 5 0.999983 6.7693e-06 - 6 109.47 0.000581027 ----------------- Step 1180000 ----- CPU = 3255.1203 (sec) ---------------- -TotEng = -3261.5220 KinEng = 680.0701 Temp = 313.9671 -PotEng = -3941.5921 E_bond = 0.0133 E_angle = 3.8955 -E_dihed = 0.0836 E_impro = 0.0000 E_vdwl = 706.9716 -E_coul = 14769.8247 E_long = -19422.3809 Press = -422.6809 -Volume = 10891.6446 -SHAKE stats (type/ave/delta) on step 1185000 - 2 1.09001 1.62668e-06 - 4 0.94501 0 - 5 1.00001 7.36438e-06 - 6 109.47 0.000775368 ----------------- Step 1185000 ----- CPU = 3268.8990 (sec) ---------------- -TotEng = -3332.3231 KinEng = 668.3741 Temp = 308.5674 -PotEng = -4000.6973 E_bond = 0.6995 E_angle = 2.1131 -E_dihed = 1.6208 E_impro = 0.0000 E_vdwl = 757.0778 -E_coul = 14662.9408 E_long = -19425.1492 Press = 1.3077 -Volume = 10879.6224 -SHAKE stats (type/ave/delta) on step 1190000 - 2 1.08995 1.24305e-06 - 4 0.944961 0 - 5 0.999959 6.14743e-06 - 6 109.47 0.000510255 ----------------- Step 1190000 ----- CPU = 3282.6337 (sec) ---------------- -TotEng = -3344.5381 KinEng = 658.4060 Temp = 303.9654 -PotEng = -4002.9440 E_bond = 0.9138 E_angle = 5.4270 -E_dihed = 0.9798 E_impro = 0.0000 E_vdwl = 760.9040 -E_coul = 14653.5593 E_long = -19424.7278 Press = 283.5507 -Volume = 10744.7447 -SHAKE stats (type/ave/delta) on step 1195000 - 2 1.08991 3.3872e-06 - 4 0.944923 0 - 5 0.999919 1.35934e-05 - 6 109.47 0.000874529 ----------------- Step 1195000 ----- CPU = 3296.4220 (sec) ---------------- -TotEng = -3348.2608 KinEng = 653.1665 Temp = 301.5466 -PotEng = -4001.4273 E_bond = 0.3673 E_angle = 3.6915 -E_dihed = 0.1901 E_impro = 0.0000 E_vdwl = 781.9351 -E_coul = 14636.1160 E_long = -19423.7274 Press = 241.7812 -Volume = 11014.1262 -SHAKE stats (type/ave/delta) on step 1200000 - 2 1.09007 6.77101e-06 - 4 0.945064 0 - 5 1.00007 1.85787e-05 - 6 109.47 0.00167926 ----------------- Step 1200000 ----- CPU = 3310.5284 (sec) ---------------- -TotEng = -3260.2677 KinEng = 678.4108 Temp = 313.2011 -PotEng = -3938.6785 E_bond = 0.4834 E_angle = 4.0169 -E_dihed = 0.9103 E_impro = 0.0000 E_vdwl = 766.2286 -E_coul = 14713.1602 E_long = -19423.4779 Press = 96.0815 -Volume = 11264.0902 -SHAKE stats (type/ave/delta) on step 1205000 - 2 1.08995 1.7251e-06 - 4 0.944958 0 - 5 0.999957 6.78363e-06 - 6 109.47 0.000906897 ----------------- Step 1205000 ----- CPU = 3324.5927 (sec) ---------------- -TotEng = -3401.6177 KinEng = 653.7932 Temp = 301.8359 -PotEng = -4055.4109 E_bond = 0.7514 E_angle = 5.3491 -E_dihed = 0.3819 E_impro = 0.0000 E_vdwl = 805.2575 -E_coul = 14556.8950 E_long = -19424.0458 Press = 598.8749 -Volume = 10719.4685 -SHAKE stats (type/ave/delta) on step 1210000 - 2 1.08986 1.85787e-06 - 4 0.944879 0 - 5 0.999872 7.14004e-06 - 6 109.47 0.000566573 ----------------- Step 1210000 ----- CPU = 3338.8152 (sec) ---------------- -TotEng = -3255.5256 KinEng = 706.8306 Temp = 326.3216 -PotEng = -3962.3561 E_bond = 1.7909 E_angle = 2.9756 -E_dihed = 0.2473 E_impro = 0.0000 E_vdwl = 725.1693 -E_coul = 14729.9801 E_long = -19422.5194 Press = -585.8457 -Volume = 10905.9017 -SHAKE stats (type/ave/delta) on step 1215000 - 2 1.09004 1.65459e-06 - 4 0.945038 0 - 5 1.00004 5.19129e-06 - 6 109.47 0.000719631 ----------------- Step 1215000 ----- CPU = 3353.1260 (sec) ---------------- -TotEng = -3336.6740 KinEng = 640.7069 Temp = 295.7943 -PotEng = -3977.3809 E_bond = 0.2438 E_angle = 4.3190 -E_dihed = 0.4879 E_impro = 0.0000 E_vdwl = 730.8991 -E_coul = 14711.6153 E_long = -19424.9461 Press = -664.4726 -Volume = 10992.5188 -SHAKE stats (type/ave/delta) on step 1220000 - 2 1.08996 3.98905e-07 - 4 0.944961 0 - 5 0.99996 4.15088e-06 - 6 109.47 0.000357724 ----------------- Step 1220000 ----- CPU = 3367.0583 (sec) ---------------- -TotEng = -3305.6049 KinEng = 663.9940 Temp = 306.5453 -PotEng = -3969.5989 E_bond = 0.3011 E_angle = 3.8973 -E_dihed = 0.3810 E_impro = 0.0000 E_vdwl = 681.9542 -E_coul = 14767.9802 E_long = -19424.1127 Press = -1624.4585 -Volume = 11057.5774 -SHAKE stats (type/ave/delta) on step 1225000 - 2 1.09001 2.7524e-06 - 4 0.94501 0 - 5 1.00001 7.23836e-06 - 6 109.47 0.000579617 ----------------- Step 1225000 ----- CPU = 3380.6084 (sec) ---------------- -TotEng = -3352.7766 KinEng = 633.5390 Temp = 292.4852 -PotEng = -3986.3156 E_bond = 0.2737 E_angle = 2.3679 -E_dihed = 0.1118 E_impro = 0.0000 E_vdwl = 757.6708 -E_coul = 14675.3121 E_long = -19422.0520 Press = -251.6166 -Volume = 11032.0717 -SHAKE stats (type/ave/delta) on step 1230000 - 2 1.08991 3.74748e-06 - 4 0.944919 0 - 5 0.999915 7.70217e-06 - 6 109.47 0.000700152 ----------------- Step 1230000 ----- CPU = 3394.2242 (sec) ---------------- -TotEng = -3252.1258 KinEng = 678.1258 Temp = 313.0695 -PotEng = -3930.2516 E_bond = 0.2359 E_angle = 4.9563 -E_dihed = 0.3933 E_impro = 0.0000 E_vdwl = 779.9841 -E_coul = 14708.5241 E_long = -19424.3453 Press = 1021.1952 -Volume = 10887.3494 -SHAKE stats (type/ave/delta) on step 1235000 - 2 1.09007 4.77704e-07 - 4 0.94506 0 - 5 1.00007 5.13587e-06 - 6 109.47 0.000449015 ----------------- Step 1235000 ----- CPU = 3407.8393 (sec) ---------------- -TotEng = -3373.0169 KinEng = 642.1566 Temp = 296.4636 -PotEng = -4015.1735 E_bond = 0.5190 E_angle = 4.3886 -E_dihed = 0.1796 E_impro = 0.0000 E_vdwl = 766.8446 -E_coul = 14637.5414 E_long = -19424.6468 Press = -591.9599 -Volume = 11214.9002 -SHAKE stats (type/ave/delta) on step 1240000 - 2 1.08991 6.43235e-07 - 4 0.944918 0 - 5 0.999914 5.06604e-06 - 6 109.47 0.000580128 ----------------- Step 1240000 ----- CPU = 3421.4359 (sec) ---------------- -TotEng = -3299.8109 KinEng = 664.5932 Temp = 306.8219 -PotEng = -3964.4040 E_bond = 0.6784 E_angle = 3.6010 -E_dihed = 0.2277 E_impro = 0.0000 E_vdwl = 735.5534 -E_coul = 14722.0099 E_long = -19426.4744 Press = -214.7933 -Volume = 10867.2986 -SHAKE stats (type/ave/delta) on step 1245000 - 2 1.08997 2.12694e-06 - 4 0.944977 0 - 5 0.999976 8.34475e-06 - 6 109.47 0.000761461 ----------------- Step 1245000 ----- CPU = 3434.9871 (sec) ---------------- -TotEng = -3335.6461 KinEng = 636.9534 Temp = 294.0615 -PotEng = -3972.5995 E_bond = 0.0819 E_angle = 6.1405 -E_dihed = 1.1586 E_impro = 0.0000 E_vdwl = 791.5474 -E_coul = 14654.2457 E_long = -19425.7736 Press = 391.2166 -Volume = 11119.2064 -SHAKE stats (type/ave/delta) on step 1250000 - 2 1.08998 8.9083e-07 - 4 0.944982 0 - 5 0.999982 4.59324e-06 - 6 109.47 0.000480561 ----------------- Step 1250000 ----- CPU = 3448.4133 (sec) ---------------- -TotEng = -3353.5062 KinEng = 665.1146 Temp = 307.0626 -PotEng = -4018.6208 E_bond = 0.2065 E_angle = 4.0340 -E_dihed = 3.2621 E_impro = 0.0000 E_vdwl = 776.2028 -E_coul = 14621.4538 E_long = -19423.7799 Press = 168.1172 -Volume = 10967.0041 -SHAKE stats (type/ave/delta) on step 1255000 - 2 1.09003 1.70756e-06 - 4 0.945026 0 - 5 1.00003 4.21058e-06 - 6 109.47 0.000389819 ----------------- Step 1255000 ----- CPU = 3461.4640 (sec) ---------------- -TotEng = -3375.9165 KinEng = 636.8698 Temp = 294.0229 -PotEng = -4012.7863 E_bond = 0.2446 E_angle = 4.7723 -E_dihed = 0.3500 E_impro = 0.0000 E_vdwl = 805.0476 -E_coul = 14603.1061 E_long = -19426.3070 Press = 515.2655 -Volume = 11000.5478 -SHAKE stats (type/ave/delta) on step 1260000 - 2 1.08986 8.1634e-08 - 4 0.944882 5.55112e-16 - 5 0.999876 3.89607e-06 - 6 109.47 0.000372329 ----------------- Step 1260000 ----- CPU = 3474.4661 (sec) ---------------- -TotEng = -3359.6113 KinEng = 624.2738 Temp = 288.2077 -PotEng = -3983.8851 E_bond = 1.8258 E_angle = 3.3950 -E_dihed = 0.6770 E_impro = 0.0000 E_vdwl = 773.0348 -E_coul = 14662.0676 E_long = -19424.8853 Press = -40.6270 -Volume = 10923.8221 -SHAKE stats (type/ave/delta) on step 1265000 - 2 1.08996 1.5949e-06 - 4 0.944968 0 - 5 0.999966 5.89162e-06 - 6 109.47 0.000508516 ----------------- Step 1265000 ----- CPU = 3487.5195 (sec) ---------------- -TotEng = -3312.7188 KinEng = 673.9589 Temp = 311.1458 -PotEng = -3986.6777 E_bond = 0.6189 E_angle = 2.6599 -E_dihed = 0.6169 E_impro = 0.0000 E_vdwl = 763.9257 -E_coul = 14669.5727 E_long = -19424.0718 Press = -276.7223 -Volume = 11227.7862 -SHAKE stats (type/ave/delta) on step 1270000 - 2 1.09006 2.96206e-06 - 4 0.945046 0 - 5 1.00005 9.08632e-06 - 6 109.47 0.000892678 ----------------- Step 1270000 ----- CPU = 3500.0070 (sec) ---------------- -TotEng = -3329.5693 KinEng = 662.2498 Temp = 305.7400 -PotEng = -3991.8191 E_bond = 0.1005 E_angle = 7.2516 -E_dihed = 0.0966 E_impro = 0.0000 E_vdwl = 769.0035 -E_coul = 14656.2624 E_long = -19424.5338 Press = -87.6794 -Volume = 11008.9535 -SHAKE stats (type/ave/delta) on step 1275000 - 2 1.09008 1.79575e-06 - 4 0.945073 0 - 5 1.00008 7.54091e-06 - 6 109.47 0.000552222 ----------------- Step 1275000 ----- CPU = 3512.6928 (sec) ---------------- -TotEng = -3370.7117 KinEng = 640.8575 Temp = 295.8639 -PotEng = -4011.5692 E_bond = 0.4335 E_angle = 5.2292 -E_dihed = 1.0298 E_impro = 0.0000 E_vdwl = 775.6299 -E_coul = 14633.2311 E_long = -19427.1228 Press = 238.7034 -Volume = 10785.2508 -SHAKE stats (type/ave/delta) on step 1280000 - 2 1.08993 1.70055e-06 - 4 0.944938 9.99201e-16 - 5 0.999936 7.85362e-06 - 6 109.47 0.00056615 ----------------- Step 1280000 ----- CPU = 3526.4053 (sec) ---------------- -TotEng = -3342.3349 KinEng = 660.3436 Temp = 304.8600 -PotEng = -4002.6785 E_bond = 0.6164 E_angle = 3.5665 -E_dihed = 0.7834 E_impro = 0.0000 E_vdwl = 752.8640 -E_coul = 14659.9731 E_long = -19420.4818 Press = -351.1664 -Volume = 10890.0688 -SHAKE stats (type/ave/delta) on step 1285000 - 2 1.08996 3.72401e-07 - 4 0.944962 0 - 5 0.999961 4.51715e-06 - 6 109.47 0.000442162 ----------------- Step 1285000 ----- CPU = 3540.1957 (sec) ---------------- -TotEng = -3343.6242 KinEng = 629.9303 Temp = 290.8191 -PotEng = -3973.5545 E_bond = 0.9867 E_angle = 2.9642 -E_dihed = 0.8051 E_impro = 0.0000 E_vdwl = 714.3326 -E_coul = 14733.1325 E_long = -19425.7757 Press = -952.6345 -Volume = 10978.4560 -SHAKE stats (type/ave/delta) on step 1290000 - 2 1.09008 1.53104e-06 - 4 0.945066 0 - 5 1.00007 8.85556e-06 - 6 109.47 0.000701432 ----------------- Step 1290000 ----- CPU = 3553.8758 (sec) ---------------- -TotEng = -3345.4071 KinEng = 649.7444 Temp = 299.9667 -PotEng = -3995.1516 E_bond = 0.6036 E_angle = 5.0994 -E_dihed = 0.5706 E_impro = 0.0000 E_vdwl = 738.7910 -E_coul = 14683.5973 E_long = -19423.8135 Press = -741.1585 -Volume = 11060.4539 -SHAKE stats (type/ave/delta) on step 1295000 - 2 1.08998 2.72518e-06 - 4 0.944984 0 - 5 0.999982 1.45231e-05 - 6 109.47 0.000921284 ----------------- Step 1295000 ----- CPU = 3567.4981 (sec) ---------------- -TotEng = -3313.6685 KinEng = 659.0937 Temp = 304.2829 -PotEng = -3972.7622 E_bond = 1.4291 E_angle = 3.4564 -E_dihed = 0.5815 E_impro = 0.0000 E_vdwl = 778.1066 -E_coul = 14667.5707 E_long = -19423.9066 Press = 105.9933 -Volume = 11069.3517 -SHAKE stats (type/ave/delta) on step 1300000 - 2 1.09003 3.53623e-07 - 4 0.945022 0 - 5 1.00002 3.7509e-06 - 6 109.47 0.000417004 ----------------- Step 1300000 ----- CPU = 3581.1686 (sec) ---------------- -TotEng = -3307.1025 KinEng = 636.9721 Temp = 294.0701 -PotEng = -3944.0746 E_bond = 0.5014 E_angle = 3.5950 -E_dihed = 0.1116 E_impro = 0.0000 E_vdwl = 799.1974 -E_coul = 14675.0784 E_long = -19422.5584 Press = 1157.1851 -Volume = 10944.4826 -SHAKE stats (type/ave/delta) on step 1305000 - 2 1.0901 1.28632e-06 - 4 0.945086 0 - 5 1.00009 6.02761e-06 - 6 109.47 0.000497246 ----------------- Step 1305000 ----- CPU = 3594.9601 (sec) ---------------- -TotEng = -3310.1080 KinEng = 659.0402 Temp = 304.2582 -PotEng = -3969.1481 E_bond = 1.1332 E_angle = 2.2436 -E_dihed = 0.6120 E_impro = 0.0000 E_vdwl = 747.3206 -E_coul = 14705.4142 E_long = -19425.8717 Press = -423.4059 -Volume = 11112.2663 -SHAKE stats (type/ave/delta) on step 1310000 - 2 1.09003 7.90473e-06 - 4 0.945025 0 - 5 1.00003 1.90307e-05 - 6 109.47 0.0016794 ----------------- Step 1310000 ----- CPU = 3608.7724 (sec) ---------------- -TotEng = -3339.7203 KinEng = 641.9153 Temp = 296.3522 -PotEng = -3981.6356 E_bond = 0.3431 E_angle = 3.3827 -E_dihed = 1.4562 E_impro = 0.0000 E_vdwl = 790.1336 -E_coul = 14645.8406 E_long = -19422.7917 Press = 1157.5232 -Volume = 10713.6620 -SHAKE stats (type/ave/delta) on step 1315000 - 2 1.09002 1.50904e-06 - 4 0.945018 0 - 5 1.00002 9.73634e-06 - 6 109.47 0.000975773 ----------------- Step 1315000 ----- CPU = 3622.5892 (sec) ---------------- -TotEng = -3371.7348 KinEng = 612.2628 Temp = 282.6626 -PotEng = -3983.9976 E_bond = 2.1817 E_angle = 5.4442 -E_dihed = 1.1789 E_impro = 0.0000 E_vdwl = 726.5075 -E_coul = 14701.7342 E_long = -19421.0443 Press = -1126.5978 -Volume = 10989.5202 -SHAKE stats (type/ave/delta) on step 1320000 - 2 1.09003 9.12476e-07 - 4 0.945029 0 - 5 1.00003 4.30365e-06 - 6 109.47 0.000393176 ----------------- Step 1320000 ----- CPU = 3636.4466 (sec) ---------------- -TotEng = -3376.4087 KinEng = 633.5002 Temp = 292.4672 -PotEng = -4009.9090 E_bond = 0.3735 E_angle = 5.4121 -E_dihed = 0.3109 E_impro = 0.0000 E_vdwl = 815.8448 -E_coul = 14589.4403 E_long = -19421.2905 Press = 1321.3168 -Volume = 10720.7883 -SHAKE stats (type/ave/delta) on step 1325000 - 2 1.09009 1.12256e-06 - 4 0.94508 0 - 5 1.00008 4.39545e-06 - 6 109.47 0.000389946 ----------------- Step 1325000 ----- CPU = 3650.3355 (sec) ---------------- -TotEng = -3365.8040 KinEng = 641.7912 Temp = 296.2949 -PotEng = -4007.5952 E_bond = 2.1096 E_angle = 3.6587 -E_dihed = 1.1686 E_impro = 0.0000 E_vdwl = 765.7967 -E_coul = 14641.9426 E_long = -19422.2715 Press = 95.4992 -Volume = 10913.0575 -SHAKE stats (type/ave/delta) on step 1330000 - 2 1.08996 1.3804e-06 - 4 0.944968 0 - 5 0.999967 6.35339e-06 - 6 109.47 0.000470748 ----------------- Step 1330000 ----- CPU = 3664.5444 (sec) ---------------- -TotEng = -3352.1728 KinEng = 656.5755 Temp = 303.1204 -PotEng = -4008.7483 E_bond = 0.0712 E_angle = 7.0265 -E_dihed = 0.5736 E_impro = 0.0000 E_vdwl = 813.9101 -E_coul = 14590.1364 E_long = -19420.4660 Press = 1492.3737 -Volume = 10515.4709 -SHAKE stats (type/ave/delta) on step 1335000 - 2 1.09009 1.19318e-06 - 4 0.945077 2.22045e-16 - 5 1.00008 6.7364e-06 - 6 109.47 0.000720857 ----------------- Step 1335000 ----- CPU = 3678.8944 (sec) ---------------- -TotEng = -3330.5523 KinEng = 675.0646 Temp = 311.6562 -PotEng = -4005.6169 E_bond = 0.1554 E_angle = 5.2866 -E_dihed = 1.7022 E_impro = 0.0000 E_vdwl = 791.4612 -E_coul = 14620.6843 E_long = -19424.9067 Press = 739.6975 -Volume = 10773.5774 -SHAKE stats (type/ave/delta) on step 1340000 - 2 1.08996 3.39867e-06 - 4 0.944962 0 - 5 0.999961 7.02565e-06 - 6 109.47 0.000682991 ----------------- Step 1340000 ----- CPU = 3693.1978 (sec) ---------------- -TotEng = -3372.4299 KinEng = 653.0531 Temp = 301.4942 -PotEng = -4025.4830 E_bond = 1.2087 E_angle = 5.7694 -E_dihed = 1.8353 E_impro = 0.0000 E_vdwl = 798.0393 -E_coul = 14589.8232 E_long = -19422.1588 Press = 396.1588 -Volume = 11150.2579 -SHAKE stats (type/ave/delta) on step 1345000 - 2 1.08994 4.26036e-06 - 4 0.944948 0 - 5 0.999946 5.62297e-06 - 6 109.47 0.000615066 ----------------- Step 1345000 ----- CPU = 3706.9693 (sec) ---------------- -TotEng = -3291.1428 KinEng = 667.6025 Temp = 308.2112 -PotEng = -3958.7452 E_bond = 0.9911 E_angle = 5.3955 -E_dihed = 2.0801 E_impro = 0.0000 E_vdwl = 797.6855 -E_coul = 14657.7640 E_long = -19422.6614 Press = 748.5133 -Volume = 10972.6822 -SHAKE stats (type/ave/delta) on step 1350000 - 2 1.09004 1.9758e-07 - 4 0.945034 0 - 5 1.00004 5.04863e-06 - 6 109.47 0.000389312 ----------------- Step 1350000 ----- CPU = 3721.5236 (sec) ---------------- -TotEng = -3344.6891 KinEng = 652.6551 Temp = 301.3105 -PotEng = -3997.3443 E_bond = 0.8046 E_angle = 4.2565 -E_dihed = 0.4142 E_impro = 0.0000 E_vdwl = 758.6581 -E_coul = 14664.1772 E_long = -19425.6548 Press = -70.8492 -Volume = 10808.4315 -SHAKE stats (type/ave/delta) on step 1355000 - 2 1.08994 2.84621e-07 - 4 0.944944 0 - 5 0.999942 4.09711e-06 - 6 109.47 0.000376472 ----------------- Step 1355000 ----- CPU = 3735.9677 (sec) ---------------- -TotEng = -3401.2795 KinEng = 665.4154 Temp = 307.2015 -PotEng = -4066.6949 E_bond = 0.0766 E_angle = 7.5060 -E_dihed = 0.0969 E_impro = 0.0000 E_vdwl = 787.7475 -E_coul = 14560.8118 E_long = -19422.9337 Press = 67.4573 -Volume = 10796.6220 -SHAKE stats (type/ave/delta) on step 1360000 - 2 1.08991 1.43028e-07 - 4 0.944918 0 - 5 0.999914 4.01348e-06 - 6 109.47 0.000358752 ----------------- Step 1360000 ----- CPU = 3750.2901 (sec) ---------------- -TotEng = -3311.1671 KinEng = 650.2749 Temp = 300.2116 -PotEng = -3961.4420 E_bond = 0.7464 E_angle = 6.3392 -E_dihed = 0.5212 E_impro = 0.0000 E_vdwl = 756.1840 -E_coul = 14699.4944 E_long = -19424.7271 Press = -252.9177 -Volume = 11162.9222 -SHAKE stats (type/ave/delta) on step 1365000 - 2 1.09011 2.40636e-06 - 4 0.945093 0 - 5 1.0001 6.12911e-06 - 6 109.47 0.000626317 ----------------- Step 1365000 ----- CPU = 3764.3535 (sec) ---------------- -TotEng = -3393.5355 KinEng = 641.1003 Temp = 295.9760 -PotEng = -4034.6358 E_bond = 0.4638 E_angle = 4.9981 -E_dihed = 0.9101 E_impro = 0.0000 E_vdwl = 813.8948 -E_coul = 14568.7223 E_long = -19423.6248 Press = 722.2282 -Volume = 10850.0614 -SHAKE stats (type/ave/delta) on step 1370000 - 2 1.09012 1.76521e-07 - 4 0.945106 0 - 5 1.00011 3.84328e-06 - 6 109.47 0.000355918 ----------------- Step 1370000 ----- CPU = 3778.3233 (sec) ---------------- -TotEng = -3355.6824 KinEng = 658.1611 Temp = 303.8524 -PotEng = -4013.8434 E_bond = 1.6232 E_angle = 3.9850 -E_dihed = 1.6457 E_impro = 0.0000 E_vdwl = 778.8576 -E_coul = 14624.3641 E_long = -19424.3191 Press = 192.6740 -Volume = 10944.8775 -SHAKE stats (type/ave/delta) on step 1375000 - 2 1.09001 7.79647e-06 - 4 0.945008 0 - 5 1.00001 1.46968e-05 - 6 109.47 0.00177886 ----------------- Step 1375000 ----- CPU = 3792.8474 (sec) ---------------- -TotEng = -3265.6166 KinEng = 641.6368 Temp = 296.2236 -PotEng = -3907.2534 E_bond = 0.0475 E_angle = 6.4441 -E_dihed = 1.5605 E_impro = 0.0000 E_vdwl = 711.0236 -E_coul = 14797.1848 E_long = -19423.5139 Press = -542.6995 -Volume = 11026.8966 -SHAKE stats (type/ave/delta) on step 1380000 - 2 1.08986 7.6656e-07 - 4 0.944874 0 - 5 0.999868 4.08079e-06 - 6 109.47 0.000393897 ----------------- Step 1380000 ----- CPU = 3806.0455 (sec) ---------------- -TotEng = -3367.9464 KinEng = 659.7076 Temp = 304.5664 -PotEng = -4027.6540 E_bond = 0.7882 E_angle = 4.4863 -E_dihed = 0.1529 E_impro = 0.0000 E_vdwl = 753.1271 -E_coul = 14641.1280 E_long = -19427.3366 Press = -467.4423 -Volume = 10915.5092 -SHAKE stats (type/ave/delta) on step 1385000 - 2 1.08996 2.25232e-06 - 4 0.944966 1.77636e-15 - 5 0.999966 8.85366e-06 - 6 109.47 0.000711445 ----------------- Step 1385000 ----- CPU = 3819.5678 (sec) ---------------- -TotEng = -3324.7823 KinEng = 635.5075 Temp = 293.3940 -PotEng = -3960.2898 E_bond = 1.1639 E_angle = 5.9072 -E_dihed = 1.2246 E_impro = 0.0000 E_vdwl = 746.7375 -E_coul = 14708.1299 E_long = -19423.4529 Press = -282.4907 -Volume = 10862.6481 -SHAKE stats (type/ave/delta) on step 1390000 - 2 1.09 3.133e-06 - 4 0.944996 0 - 5 0.999997 1.65992e-05 - 6 109.47 0.000990953 ----------------- Step 1390000 ----- CPU = 3832.7037 (sec) ---------------- -TotEng = -3396.0700 KinEng = 664.4754 Temp = 306.7675 -PotEng = -4060.5454 E_bond = 0.9332 E_angle = 2.3299 -E_dihed = 1.4936 E_impro = 0.0000 E_vdwl = 741.4870 -E_coul = 14616.6945 E_long = -19423.4836 Press = -1541.6284 -Volume = 11053.5579 -SHAKE stats (type/ave/delta) on step 1395000 - 2 1.08997 3.02429e-07 + 5 0.999983 1.04349e-05 + 6 109.47 0.00100037 +---------------- Step 25000 ----- CPU = 77.8304 (sec) ---------------- +TotEng = -3378.8569 KinEng = 637.2787 Temp = 294.2116 +PotEng = -4016.1356 E_bond = 1.2232 E_angle = 2.3117 +E_dihed = 1.0807 E_impro = 0.0000 E_vdwl = 776.1811 +E_coul = 14713.5032 E_long = -19510.4355 Press = -445.7392 +Volume = 11251.0246 +SHAKE stats (type/ave/delta) on step 30000 + 2 1.08997 1.00059e-06 4 0.944971 0 - 5 0.99997 3.84372e-06 - 6 109.47 0.000351045 ----------------- Step 1395000 ----- CPU = 3845.7507 (sec) ---------------- -TotEng = -3402.0398 KinEng = 643.7971 Temp = 297.2210 -PotEng = -4045.8368 E_bond = 1.9992 E_angle = 4.5188 -E_dihed = 0.3071 E_impro = 0.0000 E_vdwl = 761.2810 -E_coul = 14609.6759 E_long = -19423.6189 Press = -737.8465 -Volume = 10979.6389 -SHAKE stats (type/ave/delta) on step 1400000 - 2 1.09 1.63079e-06 - 4 0.945 0 - 5 1 6.56508e-06 - 6 109.47 0.000516036 ----------------- Step 1400000 ----- CPU = 3858.7220 (sec) ---------------- -TotEng = -3430.5282 KinEng = 631.0997 Temp = 291.3590 -PotEng = -4061.6280 E_bond = 1.6765 E_angle = 2.1651 -E_dihed = 0.6260 E_impro = 0.0000 E_vdwl = 811.2199 -E_coul = 14547.4686 E_long = -19424.7841 Press = 540.1728 -Volume = 11035.0306 -SHAKE stats (type/ave/delta) on step 1405000 - 2 1.08997 4.67805e-06 - 4 0.944976 0 - 5 0.999976 1.00237e-05 - 6 109.47 0.000986287 ----------------- Step 1405000 ----- CPU = 3872.6242 (sec) ---------------- -TotEng = -3334.9496 KinEng = 664.3312 Temp = 306.7010 -PotEng = -3999.2808 E_bond = 0.0131 E_angle = 3.7140 -E_dihed = 0.6958 E_impro = 0.0000 E_vdwl = 732.5885 -E_coul = 14686.4449 E_long = -19422.7371 Press = -866.2242 -Volume = 11005.6058 -SHAKE stats (type/ave/delta) on step 1410000 - 2 1.08998 1.10497e-06 - 4 0.944987 0 - 5 0.999987 5.09169e-06 - 6 109.47 0.00040772 ----------------- Step 1410000 ----- CPU = 3886.4868 (sec) ---------------- -TotEng = -3274.0362 KinEng = 686.8360 Temp = 317.0907 -PotEng = -3960.8723 E_bond = 1.6829 E_angle = 2.2026 -E_dihed = 0.1536 E_impro = 0.0000 E_vdwl = 750.8741 -E_coul = 14708.3808 E_long = -19424.1661 Press = -153.9443 -Volume = 11285.0644 -SHAKE stats (type/ave/delta) on step 1415000 - 2 1.09003 2.27263e-06 - 4 0.945028 0 - 5 1.00003 7.0632e-06 - 6 109.47 0.000786954 ----------------- Step 1415000 ----- CPU = 3900.1208 (sec) ---------------- -TotEng = -3351.7807 KinEng = 644.8465 Temp = 297.7055 -PotEng = -3996.6272 E_bond = 0.4392 E_angle = 5.2641 -E_dihed = 1.4434 E_impro = 0.0000 E_vdwl = 766.4619 -E_coul = 14652.3965 E_long = -19422.6323 Press = 92.0818 -Volume = 10903.6888 -SHAKE stats (type/ave/delta) on step 1420000 - 2 1.09003 4.91325e-07 - 4 0.945026 0 - 5 1.00003 4.8369e-06 - 6 109.47 0.000445899 ----------------- Step 1420000 ----- CPU = 3913.7142 (sec) ---------------- -TotEng = -3336.4450 KinEng = 654.6331 Temp = 302.2236 -PotEng = -3991.0781 E_bond = 4.1331 E_angle = 5.5269 -E_dihed = 0.9623 E_impro = 0.0000 E_vdwl = 724.4788 -E_coul = 14694.6466 E_long = -19420.8259 Press = -1092.3694 -Volume = 10897.8863 -SHAKE stats (type/ave/delta) on step 1425000 - 2 1.08989 1.25652e-06 - 4 0.944906 0 - 5 0.999903 6.54985e-06 - 6 109.47 0.000598204 ----------------- Step 1425000 ----- CPU = 3927.3075 (sec) ---------------- -TotEng = -3364.5057 KinEng = 619.2002 Temp = 285.8654 -PotEng = -3983.7059 E_bond = 2.3521 E_angle = 4.9503 -E_dihed = 0.1349 E_impro = 0.0000 E_vdwl = 741.4878 -E_coul = 14691.3113 E_long = -19423.9422 Press = -960.6781 -Volume = 11192.3637 -SHAKE stats (type/ave/delta) on step 1430000 - 2 1.09003 8.81754e-06 - 4 0.945029 0 - 5 1.00003 1.06846e-05 - 6 109.47 0.00096879 ----------------- Step 1430000 ----- CPU = 3940.9008 (sec) ---------------- -TotEng = -3338.0271 KinEng = 635.9199 Temp = 293.5843 -PotEng = -3973.9470 E_bond = 1.5945 E_angle = 3.9281 -E_dihed = 1.2780 E_impro = 0.0000 E_vdwl = 765.2886 -E_coul = 14676.8864 E_long = -19422.9225 Press = 32.8959 -Volume = 10881.0235 -SHAKE stats (type/ave/delta) on step 1435000 - 2 1.08989 2.2772e-07 - 4 0.944903 0 - 5 0.999897 5.22797e-06 - 6 109.47 0.000359638 ----------------- Step 1435000 ----- CPU = 3954.7012 (sec) ---------------- -TotEng = -3366.8199 KinEng = 652.1052 Temp = 301.0566 -PotEng = -4018.9251 E_bond = 3.2424 E_angle = 4.5596 -E_dihed = 0.9100 E_impro = 0.0000 E_vdwl = 780.9893 -E_coul = 14614.4615 E_long = -19423.0879 Press = 38.6010 -Volume = 11006.7372 -SHAKE stats (type/ave/delta) on step 1440000 - 2 1.09005 3.37156e-06 - 4 0.94504 0 - 5 1.00004 1.59691e-05 - 6 109.47 0.00143152 ----------------- Step 1440000 ----- CPU = 3968.4697 (sec) ---------------- -TotEng = -3331.5486 KinEng = 680.9595 Temp = 314.3777 -PotEng = -4012.5081 E_bond = 0.0551 E_angle = 4.8383 -E_dihed = 0.1455 E_impro = 0.0000 E_vdwl = 738.3917 -E_coul = 14669.9412 E_long = -19425.8799 Press = -462.1026 -Volume = 10793.9068 -SHAKE stats (type/ave/delta) on step 1445000 - 2 1.09004 3.0174e-07 - 4 0.945031 0 - 5 1.00003 4.07222e-06 - 6 109.47 0.000362006 ----------------- Step 1445000 ----- CPU = 3981.9810 (sec) ---------------- -TotEng = -3283.6020 KinEng = 674.8431 Temp = 311.5540 -PotEng = -3958.4452 E_bond = 0.4430 E_angle = 7.8512 -E_dihed = 0.6350 E_impro = 0.0000 E_vdwl = 726.4847 -E_coul = 14729.5692 E_long = -19423.4283 Press = -35.0212 -Volume = 10916.2677 -SHAKE stats (type/ave/delta) on step 1450000 - 2 1.08991 7.27457e-07 - 4 0.944924 0 - 5 0.999921 4.82477e-06 - 6 109.47 0.000453984 ----------------- Step 1450000 ----- CPU = 3995.8176 (sec) ---------------- -TotEng = -3337.6689 KinEng = 681.7261 Temp = 314.7316 -PotEng = -4019.3951 E_bond = 2.4102 E_angle = 3.1426 -E_dihed = 0.3523 E_impro = 0.0000 E_vdwl = 808.3135 -E_coul = 14590.1407 E_long = -19423.7543 Press = 144.7467 -Volume = 11065.2844 -SHAKE stats (type/ave/delta) on step 1455000 - 2 1.09004 1.26338e-06 - 4 0.945037 0 - 5 1.00004 8.97699e-06 - 6 109.47 0.000781349 ----------------- Step 1455000 ----- CPU = 4009.5023 (sec) ---------------- -TotEng = -3386.4641 KinEng = 646.2676 Temp = 298.3615 -PotEng = -4032.7317 E_bond = 0.1904 E_angle = 5.9258 -E_dihed = 0.7706 E_impro = 0.0000 E_vdwl = 756.7360 -E_coul = 14626.7854 E_long = -19423.1398 Press = -881.4385 -Volume = 11174.5616 -SHAKE stats (type/ave/delta) on step 1460000 - 2 1.08992 3.70902e-06 - 4 0.94493 0 - 5 0.999926 1.24377e-05 - 6 109.47 0.00126194 ----------------- Step 1460000 ----- CPU = 4023.3398 (sec) ---------------- -TotEng = -3355.1517 KinEng = 631.1354 Temp = 291.3755 -PotEng = -3986.2872 E_bond = 0.0352 E_angle = 7.6705 -E_dihed = 1.6181 E_impro = 0.0000 E_vdwl = 791.7794 -E_coul = 14637.5265 E_long = -19424.9169 Press = 205.5684 -Volume = 11046.9512 -SHAKE stats (type/ave/delta) on step 1465000 - 2 1.08989 9.34171e-08 - 4 0.944907 0 - 5 0.999902 3.84878e-06 - 6 109.47 0.00035495 ----------------- Step 1465000 ----- CPU = 4037.0718 (sec) ---------------- -TotEng = -3322.8221 KinEng = 653.4710 Temp = 301.6871 -PotEng = -3976.2931 E_bond = 0.0670 E_angle = 5.8743 -E_dihed = 0.4058 E_impro = 0.0000 E_vdwl = 777.8060 -E_coul = 14661.6661 E_long = -19422.1122 Press = 334.2095 -Volume = 10936.1888 -SHAKE stats (type/ave/delta) on step 1470000 - 2 1.08985 4.31586e-06 - 4 0.944875 9.99201e-16 - 5 0.999865 8.31668e-06 - 6 109.47 0.000838559 ----------------- Step 1470000 ----- CPU = 4050.6116 (sec) ---------------- -TotEng = -3339.4517 KinEng = 657.1444 Temp = 303.3830 -PotEng = -3996.5961 E_bond = 0.2360 E_angle = 4.2973 -E_dihed = 0.4966 E_impro = 0.0000 E_vdwl = 779.1076 -E_coul = 14642.0869 E_long = -19422.8206 Press = 300.3121 -Volume = 10836.4863 -SHAKE stats (type/ave/delta) on step 1475000 - 2 1.09006 1.0166e-07 - 4 0.945049 9.99201e-16 - 5 1.00005 4.4393e-06 - 6 109.47 0.000341588 ----------------- Step 1475000 ----- CPU = 4064.6330 (sec) ---------------- -TotEng = -3366.3516 KinEng = 633.4220 Temp = 292.4311 -PotEng = -3999.7735 E_bond = 1.4688 E_angle = 4.3279 -E_dihed = 0.9692 E_impro = 0.0000 E_vdwl = 802.2008 -E_coul = 14615.7397 E_long = -19424.4799 Press = 474.0323 -Volume = 11106.2853 -SHAKE stats (type/ave/delta) on step 1480000 - 2 1.08989 2.34127e-07 - 4 0.944908 0 - 5 0.999904 4.16288e-06 - 6 109.47 0.000370908 ----------------- Step 1480000 ----- CPU = 4078.2775 (sec) ---------------- -TotEng = -3399.8879 KinEng = 645.3006 Temp = 297.9151 -PotEng = -4045.1885 E_bond = 0.3864 E_angle = 7.3025 -E_dihed = 0.2904 E_impro = 0.0000 E_vdwl = 768.2813 -E_coul = 14601.4778 E_long = -19422.9269 Press = -292.4003 -Volume = 10907.7664 -SHAKE stats (type/ave/delta) on step 1485000 - 2 1.09014 1.41997e-06 - 4 0.945123 0 - 5 1.00013 8.84215e-06 - 6 109.47 0.00061118 ----------------- Step 1485000 ----- CPU = 4092.0617 (sec) ---------------- -TotEng = -3345.9457 KinEng = 675.7748 Temp = 311.9841 -PotEng = -4021.7205 E_bond = 0.1441 E_angle = 5.6288 -E_dihed = 0.2913 E_impro = 0.0000 E_vdwl = 758.2072 -E_coul = 14637.1687 E_long = -19423.1606 Press = -529.4823 -Volume = 11035.9372 -SHAKE stats (type/ave/delta) on step 1490000 - 2 1.09003 2.52678e-07 - 4 0.945027 0 - 5 1.00003 3.96428e-06 - 6 109.47 0.000343502 ----------------- Step 1490000 ----- CPU = 4105.5189 (sec) ---------------- -TotEng = -3306.2595 KinEng = 652.8575 Temp = 301.4039 -PotEng = -3959.1169 E_bond = 2.8692 E_angle = 3.4887 -E_dihed = 1.0385 E_impro = 0.0000 E_vdwl = 716.5481 -E_coul = 14737.6558 E_long = -19420.7173 Press = -1113.8010 -Volume = 11124.8410 -SHAKE stats (type/ave/delta) on step 1495000 - 2 1.08988 7.46459e-06 - 4 0.944903 0 - 5 0.999892 1.40627e-05 - 6 109.47 0.00124331 ----------------- Step 1495000 ----- CPU = 4119.1971 (sec) ---------------- -TotEng = -3331.8476 KinEng = 651.9322 Temp = 300.9767 -PotEng = -3983.7798 E_bond = 0.4453 E_angle = 3.4079 -E_dihed = 0.5575 E_impro = 0.0000 E_vdwl = 761.1201 -E_coul = 14669.6643 E_long = -19418.9750 Press = -80.4728 -Volume = 10961.2169 -SHAKE stats (type/ave/delta) on step 1500000 - 2 1.09012 3.03934e-07 - 4 0.945104 1.66533e-15 - 5 1.00011 4.22787e-06 - 6 109.47 0.000357566 ----------------- Step 1500000 ----- CPU = 4133.2073 (sec) ---------------- -TotEng = -3326.4627 KinEng = 630.9800 Temp = 291.3037 -PotEng = -3957.4428 E_bond = 0.2921 E_angle = 5.3062 -E_dihed = 0.3818 E_impro = 0.0000 E_vdwl = 731.7236 -E_coul = 14730.1360 E_long = -19425.2826 Press = -254.2297 -Volume = 10788.1875 -SHAKE stats (type/ave/delta) on step 1505000 - 2 1.09003 2.93033e-06 - 4 0.945022 0 - 5 1.00002 1.8263e-05 - 6 109.47 0.00151647 ----------------- Step 1505000 ----- CPU = 4146.1338 (sec) ---------------- -TotEng = -3329.3232 KinEng = 684.9327 Temp = 316.2120 -PotEng = -4014.2559 E_bond = 0.2128 E_angle = 3.8322 -E_dihed = 1.2757 E_impro = 0.0000 E_vdwl = 727.0964 -E_coul = 14678.0128 E_long = -19424.6858 Press = -331.0808 -Volume = 10695.1301 -SHAKE stats (type/ave/delta) on step 1510000 - 2 1.09011 6.39669e-07 - 4 0.945099 0 - 5 1.00011 5.55767e-06 - 6 109.47 0.00052773 ----------------- Step 1510000 ----- CPU = 4159.5381 (sec) ---------------- -TotEng = -3335.4428 KinEng = 617.0166 Temp = 284.8573 -PotEng = -3952.4594 E_bond = 0.0484 E_angle = 4.2243 -E_dihed = 0.2328 E_impro = 0.0000 E_vdwl = 726.2381 -E_coul = 14740.4158 E_long = -19423.6188 Press = -669.3301 -Volume = 10987.4248 -SHAKE stats (type/ave/delta) on step 1515000 - 2 1.0899 3.03028e-06 - 4 0.944917 0 - 5 0.999913 8.44469e-06 - 6 109.47 0.000752579 ----------------- Step 1515000 ----- CPU = 4172.4648 (sec) ---------------- -TotEng = -3320.5339 KinEng = 638.1938 Temp = 294.6341 -PotEng = -3958.7277 E_bond = 1.0628 E_angle = 3.2433 -E_dihed = 0.1510 E_impro = 0.0000 E_vdwl = 733.3177 -E_coul = 14728.3291 E_long = -19424.8316 Press = -490.9813 -Volume = 11092.4672 -SHAKE stats (type/ave/delta) on step 1520000 - 2 1.09016 1.7668e-06 - 4 0.945133 0 - 5 1.00014 1.45553e-05 - 6 109.47 0.00136793 ----------------- Step 1520000 ----- CPU = 4185.4906 (sec) ---------------- -TotEng = -3378.9114 KinEng = 639.4205 Temp = 295.2004 -PotEng = -4018.3319 E_bond = 0.2778 E_angle = 4.2309 -E_dihed = 0.4538 E_impro = 0.0000 E_vdwl = 722.4247 -E_coul = 14680.9436 E_long = -19426.6625 Press = -968.3728 -Volume = 10780.2407 -SHAKE stats (type/ave/delta) on step 1525000 - 2 1.09017 2.08952e-07 - 4 0.945146 0 - 5 1.00016 5.65889e-06 - 6 109.47 0.000467376 ----------------- Step 1525000 ----- CPU = 4198.3684 (sec) ---------------- -TotEng = -3394.9320 KinEng = 647.0357 Temp = 298.7161 -PotEng = -4041.9677 E_bond = 0.9259 E_angle = 4.2362 -E_dihed = 0.8410 E_impro = 0.0000 E_vdwl = 745.2512 -E_coul = 14633.1228 E_long = -19426.3448 Press = -1081.6630 -Volume = 11014.2699 -SHAKE stats (type/ave/delta) on step 1530000 - 2 1.09008 5.5258e-07 - 4 0.945066 0 - 5 1.00007 5.17836e-06 - 6 109.47 0.000424561 ----------------- Step 1530000 ----- CPU = 4212.3645 (sec) ---------------- -TotEng = -3338.8609 KinEng = 633.9562 Temp = 292.6778 -PotEng = -3972.8171 E_bond = 0.0137 E_angle = 4.2437 -E_dihed = 0.0778 E_impro = 0.0000 E_vdwl = 791.8415 -E_coul = 14653.4372 E_long = -19422.4311 Press = 833.5530 -Volume = 10955.2223 -SHAKE stats (type/ave/delta) on step 1535000 - 2 1.09005 5.31211e-07 - 4 0.945047 0 - 5 1.00005 5.66601e-06 - 6 109.47 0.000529371 ----------------- Step 1535000 ----- CPU = 4225.9992 (sec) ---------------- -TotEng = -3377.8168 KinEng = 656.1547 Temp = 302.9261 -PotEng = -4033.9715 E_bond = 0.3479 E_angle = 1.9234 -E_dihed = 1.3203 E_impro = 0.0000 E_vdwl = 730.1247 -E_coul = 14656.6409 E_long = -19424.3286 Press = -1064.0691 -Volume = 10968.3715 -SHAKE stats (type/ave/delta) on step 1540000 - 2 1.09003 3.00438e-06 - 4 0.945027 0 - 5 1.00003 1.0715e-05 - 6 109.47 0.00057993 ----------------- Step 1540000 ----- CPU = 4240.0729 (sec) ---------------- -TotEng = -3319.7068 KinEng = 662.0207 Temp = 305.6343 -PotEng = -3981.7275 E_bond = 0.2921 E_angle = 1.3490 -E_dihed = 0.0677 E_impro = 0.0000 E_vdwl = 784.7702 -E_coul = 14656.8547 E_long = -19425.0611 Press = 515.9745 -Volume = 10975.4845 -SHAKE stats (type/ave/delta) on step 1545000 - 2 1.0899 8.7428e-07 - 4 0.944911 0 - 5 0.999907 5.04828e-06 - 6 109.47 0.000463629 ----------------- Step 1545000 ----- CPU = 4253.7726 (sec) ---------------- -TotEng = -3307.1965 KinEng = 667.1791 Temp = 308.0157 -PotEng = -3974.3756 E_bond = 0.5090 E_angle = 2.0742 -E_dihed = 0.2963 E_impro = 0.0000 E_vdwl = 745.2632 -E_coul = 14703.2640 E_long = -19425.7824 Press = -219.4110 -Volume = 10931.3061 -SHAKE stats (type/ave/delta) on step 1550000 - 2 1.08999 1.42825e-06 - 4 0.944991 0 - 5 0.99999 1.14489e-05 - 6 109.47 0.00123503 ----------------- Step 1550000 ----- CPU = 4267.2872 (sec) ---------------- -TotEng = -3369.6640 KinEng = 646.3768 Temp = 298.4119 -PotEng = -4016.0407 E_bond = 0.1481 E_angle = 1.7028 -E_dihed = 0.3614 E_impro = 0.0000 E_vdwl = 770.9652 -E_coul = 14636.1258 E_long = -19425.3440 Press = -277.6272 -Volume = 11089.4652 -SHAKE stats (type/ave/delta) on step 1555000 - 2 1.0899 2.55028e-06 - 4 0.944909 9.99201e-16 - 5 0.999906 7.84756e-06 - 6 109.47 0.000859677 ----------------- Step 1555000 ----- CPU = 4281.1054 (sec) ---------------- -TotEng = -3380.4045 KinEng = 618.3968 Temp = 285.4945 -PotEng = -3998.8013 E_bond = 0.7816 E_angle = 2.1901 -E_dihed = 0.2816 E_impro = 0.0000 E_vdwl = 739.5357 -E_coul = 14682.5098 E_long = -19424.1002 Press = -710.2191 -Volume = 11027.6340 -SHAKE stats (type/ave/delta) on step 1560000 - 2 1.09002 1.00097e-06 - 4 0.945016 0 - 5 1.00002 9.32321e-06 - 6 109.47 0.000905792 ----------------- Step 1560000 ----- CPU = 4294.8615 (sec) ---------------- -TotEng = -3352.3314 KinEng = 657.6081 Temp = 303.5971 -PotEng = -4009.9394 E_bond = 0.1658 E_angle = 4.4438 -E_dihed = 0.1122 E_impro = 0.0000 E_vdwl = 799.7240 -E_coul = 14608.8516 E_long = -19423.2369 Press = 478.9348 -Volume = 10900.6092 -SHAKE stats (type/ave/delta) on step 1565000 - 2 1.09004 2.45777e-07 - 4 0.945034 0 - 5 1.00004 3.93927e-06 - 6 109.47 0.000368231 ----------------- Step 1565000 ----- CPU = 4308.7346 (sec) ---------------- -TotEng = -3313.2870 KinEng = 645.2287 Temp = 297.8819 -PotEng = -3958.5157 E_bond = 0.1778 E_angle = 4.2861 -E_dihed = 0.7277 E_impro = 0.0000 E_vdwl = 811.6997 -E_coul = 14644.4696 E_long = -19419.8767 Press = 787.4635 -Volume = 11130.5494 -SHAKE stats (type/ave/delta) on step 1570000 - 2 1.08983 3.12555e-06 - 4 0.944849 0 - 5 0.999842 1.11823e-05 - 6 109.47 0.000778462 ----------------- Step 1570000 ----- CPU = 4322.3649 (sec) ---------------- -TotEng = -3384.4660 KinEng = 652.6503 Temp = 301.3083 -PotEng = -4037.1163 E_bond = 0.0035 E_angle = 1.8158 -E_dihed = 0.2797 E_impro = 0.0000 E_vdwl = 847.3633 -E_coul = 14538.0914 E_long = -19424.6701 Press = 1312.8819 -Volume = 10863.1929 -SHAKE stats (type/ave/delta) on step 1575000 - 2 1.09015 6.66596e-07 - 4 0.94513 0 - 5 1.00014 8.55644e-06 - 6 109.47 0.000849656 ----------------- Step 1575000 ----- CPU = 4336.3219 (sec) ---------------- -TotEng = -3356.0855 KinEng = 627.5951 Temp = 289.7410 -PotEng = -3983.6806 E_bond = 0.0777 E_angle = 2.5966 -E_dihed = 0.0308 E_impro = 0.0000 E_vdwl = 783.5185 -E_coul = 14654.7789 E_long = -19424.6831 Press = 570.5863 -Volume = 10889.3899 -SHAKE stats (type/ave/delta) on step 1580000 - 2 1.09 7.26167e-07 - 4 0.944996 0 - 5 0.999996 5.86997e-06 - 6 109.47 0.000530981 ----------------- Step 1580000 ----- CPU = 4350.2363 (sec) ---------------- -TotEng = -3329.8507 KinEng = 614.3465 Temp = 283.6246 -PotEng = -3944.1972 E_bond = 0.5974 E_angle = 1.3459 -E_dihed = 1.6378 E_impro = 0.0000 E_vdwl = 742.6985 -E_coul = 14733.9143 E_long = -19424.3910 Press = -116.6977 -Volume = 11067.8468 -SHAKE stats (type/ave/delta) on step 1585000 - 2 1.08996 1.38992e-06 - 4 0.944966 0 - 5 0.999966 8.75545e-06 - 6 109.47 0.000653884 ----------------- Step 1585000 ----- CPU = 4364.1410 (sec) ---------------- -TotEng = -3285.1891 KinEng = 661.3145 Temp = 305.3082 -PotEng = -3946.5036 E_bond = 0.0241 E_angle = 1.8353 -E_dihed = 0.2177 E_impro = 0.0000 E_vdwl = 689.9949 -E_coul = 14785.1219 E_long = -19423.6976 Press = -897.2097 -Volume = 10918.9966 -SHAKE stats (type/ave/delta) on step 1590000 - 2 1.08997 1.07447e-06 - 4 0.944971 0 - 5 0.99997 5.86121e-06 - 6 109.47 0.000656354 ----------------- Step 1590000 ----- CPU = 4377.8975 (sec) ---------------- -TotEng = -3306.6975 KinEng = 668.7543 Temp = 308.7429 -PotEng = -3975.4518 E_bond = 0.1021 E_angle = 1.9287 -E_dihed = 0.5499 E_impro = 0.0000 E_vdwl = 741.4548 -E_coul = 14704.2840 E_long = -19423.7712 Press = 54.2582 -Volume = 10880.2801 -SHAKE stats (type/ave/delta) on step 1595000 - 2 1.09004 1.39714e-06 - 4 0.945031 0 - 5 1.00003 1.06074e-05 - 6 109.47 0.000793498 ----------------- Step 1595000 ----- CPU = 4391.5249 (sec) ---------------- -TotEng = -3322.1229 KinEng = 650.5905 Temp = 300.3573 -PotEng = -3972.7135 E_bond = 0.3812 E_angle = 2.0860 -E_dihed = 1.0667 E_impro = 0.0000 E_vdwl = 731.7302 -E_coul = 14715.8447 E_long = -19423.8223 Press = -308.6345 -Volume = 10881.3348 -SHAKE stats (type/ave/delta) on step 1600000 - 2 1.08998 1.85452e-07 - 4 0.944981 0 - 5 0.999981 6.18531e-06 - 6 109.47 0.000493271 ----------------- Step 1600000 ----- CPU = 4405.0214 (sec) ---------------- -TotEng = -3405.7088 KinEng = 630.6617 Temp = 291.1568 -PotEng = -4036.3705 E_bond = 0.9369 E_angle = 3.2365 -E_dihed = 0.4776 E_impro = 0.0000 E_vdwl = 789.0689 -E_coul = 14592.6483 E_long = -19422.7386 Press = 220.6900 -Volume = 10870.8910 -SHAKE stats (type/ave/delta) on step 1605000 - 2 1.09003 7.27262e-07 - 4 0.945022 1.22125e-15 - 5 1.00003 9.45589e-06 - 6 109.47 0.000587259 ----------------- Step 1605000 ----- CPU = 4418.3684 (sec) ---------------- -TotEng = -3301.2073 KinEng = 667.5865 Temp = 308.2038 -PotEng = -3968.7938 E_bond = 0.0154 E_angle = 2.9520 -E_dihed = 0.2746 E_impro = 0.0000 E_vdwl = 798.2245 -E_coul = 14654.9611 E_long = -19425.2214 Press = 942.7813 -Volume = 10984.5573 -SHAKE stats (type/ave/delta) on step 1610000 - 2 1.08999 1.28418e-06 - 4 0.944991 1.66533e-15 - 5 0.999991 5.97581e-06 - 6 109.47 0.000524656 ----------------- Step 1610000 ----- CPU = 4432.5807 (sec) ---------------- -TotEng = -3321.8926 KinEng = 648.5302 Temp = 299.4061 -PotEng = -3970.4228 E_bond = 0.2486 E_angle = 2.7530 -E_dihed = 1.8280 E_impro = 0.0000 E_vdwl = 761.1947 -E_coul = 14687.3686 E_long = -19423.8157 Press = -183.5226 -Volume = 11089.3125 -SHAKE stats (type/ave/delta) on step 1615000 - 2 1.09009 6.86622e-07 - 4 0.945079 0 - 5 1.00008 5.13398e-06 - 6 109.47 0.000668335 ----------------- Step 1615000 ----- CPU = 4446.8213 (sec) ---------------- -TotEng = -3388.4859 KinEng = 629.1330 Temp = 290.4510 -PotEng = -4017.6189 E_bond = 0.2380 E_angle = 3.2585 -E_dihed = 0.8319 E_impro = 0.0000 E_vdwl = 795.5690 -E_coul = 14608.3787 E_long = -19425.8950 Press = 483.9829 -Volume = 10919.1068 -SHAKE stats (type/ave/delta) on step 1620000 - 2 1.08997 1.72836e-06 - 4 0.944979 0 - 5 0.999978 6.79082e-06 - 6 109.47 0.000531498 ----------------- Step 1620000 ----- CPU = 4461.2478 (sec) ---------------- -TotEng = -3342.5248 KinEng = 662.6950 Temp = 305.9456 -PotEng = -4005.2198 E_bond = 0.0661 E_angle = 3.4886 -E_dihed = 0.6447 E_impro = 0.0000 E_vdwl = 746.9009 -E_coul = 14666.8353 E_long = -19423.1553 Press = -176.3257 -Volume = 10850.5618 -SHAKE stats (type/ave/delta) on step 1625000 - 2 1.08991 1.69392e-06 - 4 0.944927 0 - 5 0.999921 8.70084e-06 - 6 109.47 0.00117599 ----------------- Step 1625000 ----- CPU = 4475.4849 (sec) ---------------- -TotEng = -3328.4225 KinEng = 663.9069 Temp = 306.5050 -PotEng = -3992.3294 E_bond = 0.4236 E_angle = 4.2471 -E_dihed = 1.5808 E_impro = 0.0000 E_vdwl = 813.6477 -E_coul = 14608.7410 E_long = -19420.9696 Press = 868.2348 -Volume = 11042.1099 -SHAKE stats (type/ave/delta) on step 1630000 - 2 1.09001 3.23843e-06 - 4 0.945014 0 - 5 1.00001 9.24792e-06 - 6 109.47 0.000736984 ----------------- Step 1630000 ----- CPU = 4488.8289 (sec) ---------------- -TotEng = -3353.6278 KinEng = 662.6691 Temp = 305.9336 -PotEng = -4016.2969 E_bond = 1.1586 E_angle = 3.4410 -E_dihed = 0.4322 E_impro = 0.0000 E_vdwl = 770.1042 -E_coul = 14634.8172 E_long = -19426.2500 Press = 1.8745 -Volume = 10923.6114 -SHAKE stats (type/ave/delta) on step 1635000 - 2 1.08985 1.87157e-06 - 4 0.944874 0 - 5 0.999866 9.03704e-06 - 6 109.47 0.000709247 ----------------- Step 1635000 ----- CPU = 4502.0065 (sec) ---------------- -TotEng = -3315.9856 KinEng = 642.0809 Temp = 296.4287 -PotEng = -3958.0665 E_bond = 0.0523 E_angle = 3.7359 -E_dihed = 2.4714 E_impro = 0.0000 E_vdwl = 743.2278 -E_coul = 14714.0146 E_long = -19421.5685 Press = -2.1637 -Volume = 10881.4355 -SHAKE stats (type/ave/delta) on step 1640000 - 2 1.09008 4.53312e-07 - 4 0.945069 0 - 5 1.00007 4.23301e-06 - 6 109.47 0.00036518 ----------------- Step 1640000 ----- CPU = 4514.9196 (sec) ---------------- -TotEng = -3345.2150 KinEng = 657.7632 Temp = 303.6687 -PotEng = -4002.9781 E_bond = 3.0802 E_angle = 5.2006 -E_dihed = 0.0942 E_impro = 0.0000 E_vdwl = 782.5540 -E_coul = 14629.5084 E_long = -19423.4156 Press = 159.3055 -Volume = 11045.2008 -SHAKE stats (type/ave/delta) on step 1645000 - 2 1.09 1.23307e-06 - 4 0.945003 0 - 5 1 7.38252e-06 - 6 109.47 0.000562349 ----------------- Step 1645000 ----- CPU = 4527.9440 (sec) ---------------- -TotEng = -3342.3244 KinEng = 651.2686 Temp = 300.6704 -PotEng = -3993.5930 E_bond = 1.0052 E_angle = 3.2428 -E_dihed = 0.0989 E_impro = 0.0000 E_vdwl = 809.2690 -E_coul = 14615.2747 E_long = -19422.4836 Press = 987.9462 -Volume = 10884.0583 -SHAKE stats (type/ave/delta) on step 1650000 - 2 1.09001 1.19898e-07 - 4 0.945005 0 - 5 1.00001 3.91427e-06 - 6 109.47 0.000389128 ----------------- Step 1650000 ----- CPU = 4540.5855 (sec) ---------------- -TotEng = -3344.5592 KinEng = 651.7914 Temp = 300.9117 -PotEng = -3996.3506 E_bond = 1.5364 E_angle = 3.0170 -E_dihed = 0.1180 E_impro = 0.0000 E_vdwl = 741.7726 -E_coul = 14681.5669 E_long = -19424.3615 Press = -363.6059 -Volume = 10844.5912 -SHAKE stats (type/ave/delta) on step 1655000 - 2 1.08992 7.20512e-07 - 4 0.944929 0 - 5 0.999925 4.49844e-06 - 6 109.47 0.000424691 ----------------- Step 1655000 ----- CPU = 4554.2992 (sec) ---------------- -TotEng = -3320.7324 KinEng = 662.0336 Temp = 305.6402 -PotEng = -3982.7660 E_bond = 0.6894 E_angle = 5.0640 -E_dihed = 0.8474 E_impro = 0.0000 E_vdwl = 770.9978 -E_coul = 14659.4694 E_long = -19419.8340 Press = -232.1052 -Volume = 11229.4493 -SHAKE stats (type/ave/delta) on step 1660000 - 2 1.08991 1.40422e-06 - 4 0.944924 0 - 5 0.999921 7.63191e-06 - 6 109.47 0.000660562 ----------------- Step 1660000 ----- CPU = 4567.3348 (sec) ---------------- -TotEng = -3354.1815 KinEng = 634.4310 Temp = 292.8969 -PotEng = -3988.6124 E_bond = 0.0027 E_angle = 3.4201 -E_dihed = 0.7607 E_impro = 0.0000 E_vdwl = 785.5252 -E_coul = 14645.4788 E_long = -19423.8000 Press = 802.6000 -Volume = 10817.0694 -SHAKE stats (type/ave/delta) on step 1665000 - 2 1.09005 2.1406e-06 - 4 0.945042 0 - 5 1.00004 1.1582e-05 - 6 109.47 0.000837318 ----------------- Step 1665000 ----- CPU = 4580.4891 (sec) ---------------- -TotEng = -3326.3389 KinEng = 677.4659 Temp = 312.7648 -PotEng = -4003.8047 E_bond = 0.1435 E_angle = 3.8556 -E_dihed = 0.8591 E_impro = 0.0000 E_vdwl = 800.7734 -E_coul = 14612.9462 E_long = -19422.3825 Press = 671.3072 -Volume = 11083.0221 -SHAKE stats (type/ave/delta) on step 1670000 - 2 1.09 5.7028e-07 + 5 0.99997 6.25831e-06 + 6 109.47 0.000500862 +---------------- Step 30000 ----- CPU = 95.0376 (sec) ---------------- +TotEng = -3328.5389 KinEng = 635.0403 Temp = 293.1783 +PotEng = -3963.5792 E_bond = 0.1137 E_angle = 5.3151 +E_dihed = 0.7802 E_impro = 0.0000 E_vdwl = 770.6840 +E_coul = 14768.6674 E_long = -19509.1395 Press = -23.5172 +Volume = 11283.1327 +SHAKE stats (type/ave/delta) on step 35000 + 2 1.09005 6.61995e-07 + 4 0.945039 0 + 5 1.00004 4.25046e-06 + 6 109.47 0.000356489 +---------------- Step 35000 ----- CPU = 112.0709 (sec) ---------------- +TotEng = -3368.4411 KinEng = 649.6135 Temp = 299.9062 +PotEng = -4018.0546 E_bond = 1.1349 E_angle = 3.6812 +E_dihed = 0.1828 E_impro = 0.0000 E_vdwl = 787.3432 +E_coul = 14701.5667 E_long = -19511.9634 Press = 257.7123 +Volume = 10988.2184 +SHAKE stats (type/ave/delta) on step 40000 + 2 1.09001 3.49842e-06 4 0.945004 0 - 5 1 3.77029e-06 - 6 109.47 0.00039741 ----------------- Step 1670000 ----- CPU = 4594.3111 (sec) ---------------- -TotEng = -3324.6591 KinEng = 669.2783 Temp = 308.9848 -PotEng = -3993.9374 E_bond = 0.5175 E_angle = 4.0028 -E_dihed = 0.6516 E_impro = 0.0000 E_vdwl = 810.5100 -E_coul = 14613.9132 E_long = -19423.5324 Press = 931.4042 -Volume = 10809.1894 -SHAKE stats (type/ave/delta) on step 1675000 - 2 1.09 1.26687e-07 - 4 0.944998 0 - 5 0.999998 4.26525e-06 - 6 109.47 0.000385258 ----------------- Step 1675000 ----- CPU = 4607.9633 (sec) ---------------- -TotEng = -3380.4012 KinEng = 642.5301 Temp = 296.6361 -PotEng = -4022.9313 E_bond = 1.6971 E_angle = 3.9903 -E_dihed = 1.4279 E_impro = 0.0000 E_vdwl = 770.7331 -E_coul = 14623.7068 E_long = -19424.4866 Press = -149.5230 -Volume = 11069.5372 -SHAKE stats (type/ave/delta) on step 1680000 - 2 1.09002 1.9294e-06 - 4 0.945022 0 - 5 1.00002 6.64072e-06 - 6 109.47 0.00063697 ----------------- Step 1680000 ----- CPU = 4621.7143 (sec) ---------------- -TotEng = -3357.2026 KinEng = 669.6290 Temp = 309.1468 -PotEng = -4026.8316 E_bond = 1.0053 E_angle = 3.3974 -E_dihed = 0.8464 E_impro = 0.0000 E_vdwl = 775.7278 -E_coul = 14616.0927 E_long = -19423.9012 Press = -10.2978 -Volume = 10968.5153 -SHAKE stats (type/ave/delta) on step 1685000 - 2 1.09005 9.64167e-07 - 4 0.945045 0 - 5 1.00005 1.47659e-05 - 6 109.47 0.00104346 ----------------- Step 1685000 ----- CPU = 4635.2267 (sec) ---------------- -TotEng = -3300.9845 KinEng = 677.2561 Temp = 312.6680 -PotEng = -3978.2406 E_bond = 0.5485 E_angle = 5.1941 -E_dihed = 1.3875 E_impro = 0.0000 E_vdwl = 793.7637 -E_coul = 14644.9787 E_long = -19424.1132 Press = 608.2415 -Volume = 10935.3226 -SHAKE stats (type/ave/delta) on step 1690000 - 2 1.08985 3.23583e-07 - 4 0.944871 0 - 5 0.999864 3.78945e-06 - 6 109.47 0.000381951 ----------------- Step 1690000 ----- CPU = 4649.0887 (sec) ---------------- -TotEng = -3377.2569 KinEng = 630.9644 Temp = 291.2965 -PotEng = -4008.2213 E_bond = 0.3694 E_angle = 7.6102 -E_dihed = 0.3477 E_impro = 0.0000 E_vdwl = 762.7124 -E_coul = 14645.9854 E_long = -19425.2464 Press = -324.5771 -Volume = 10991.0751 -SHAKE stats (type/ave/delta) on step 1695000 - 2 1.08998 1.20049e-06 - 4 0.944983 0 - 5 0.999983 6.42098e-06 - 6 109.47 0.000451347 ----------------- Step 1695000 ----- CPU = 4662.7209 (sec) ---------------- -TotEng = -3364.5342 KinEng = 660.4231 Temp = 304.8967 -PotEng = -4024.9573 E_bond = 0.2922 E_angle = 2.0807 -E_dihed = 0.4584 E_impro = 0.0000 E_vdwl = 837.3717 -E_coul = 14558.7208 E_long = -19423.8812 Press = 1125.7442 -Volume = 10967.7850 -SHAKE stats (type/ave/delta) on step 1700000 - 2 1.0901 9.80601e-07 - 4 0.945084 0 - 5 1.00009 4.89643e-06 - 6 109.47 0.00051509 ----------------- Step 1700000 ----- CPU = 4676.6506 (sec) ---------------- -TotEng = -3413.6527 KinEng = 648.5813 Temp = 299.4297 -PotEng = -4062.2341 E_bond = 0.8301 E_angle = 3.5097 -E_dihed = 0.3080 E_impro = 0.0000 E_vdwl = 725.0085 -E_coul = 14633.5697 E_long = -19425.4600 Press = -1638.4769 -Volume = 11114.1008 -SHAKE stats (type/ave/delta) on step 1705000 - 2 1.09013 1.61297e-07 - 4 0.945113 6.66134e-16 - 5 1.00012 3.65963e-06 - 6 109.47 0.000374485 ----------------- Step 1705000 ----- CPU = 4690.7320 (sec) ---------------- -TotEng = -3411.3522 KinEng = 641.7079 Temp = 296.2565 -PotEng = -4053.0601 E_bond = 0.0676 E_angle = 1.9833 -E_dihed = 1.3000 E_impro = 0.0000 E_vdwl = 792.3421 -E_coul = 14575.0042 E_long = -19423.7573 Press = -138.3245 -Volume = 11089.8617 -SHAKE stats (type/ave/delta) on step 1710000 - 2 1.08998 1.40001e-06 - 4 0.944984 0 - 5 0.999984 6.89909e-06 - 6 109.47 0.000590941 ----------------- Step 1710000 ----- CPU = 4704.8762 (sec) ---------------- -TotEng = -3338.6367 KinEng = 670.4554 Temp = 309.5283 -PotEng = -4009.0921 E_bond = 0.3822 E_angle = 2.6531 -E_dihed = 0.1714 E_impro = 0.0000 E_vdwl = 778.1952 -E_coul = 14633.5969 E_long = -19424.0910 Press = 414.5702 -Volume = 10813.2339 -SHAKE stats (type/ave/delta) on step 1715000 - 2 1.08988 8.28622e-08 - 4 0.944899 0 - 5 0.999894 3.78172e-06 - 6 109.47 0.00036745 ----------------- Step 1715000 ----- CPU = 4718.8760 (sec) ---------------- -TotEng = -3371.3053 KinEng = 631.5955 Temp = 291.5879 -PotEng = -4002.9007 E_bond = 0.7450 E_angle = 3.3350 -E_dihed = 0.2146 E_impro = 0.0000 E_vdwl = 797.7980 -E_coul = 14618.3483 E_long = -19423.3416 Press = 602.9267 -Volume = 10873.4605 -SHAKE stats (type/ave/delta) on step 1720000 - 2 1.08994 9.52324e-07 - 4 0.944951 0 - 5 0.999949 5.28499e-06 - 6 109.47 0.000542634 ----------------- Step 1720000 ----- CPU = 4732.5170 (sec) ---------------- -TotEng = -3348.6155 KinEng = 635.2623 Temp = 293.2807 -PotEng = -3983.8777 E_bond = 1.9918 E_angle = 2.4661 -E_dihed = 0.2241 E_impro = 0.0000 E_vdwl = 717.7339 -E_coul = 14716.8482 E_long = -19423.1418 Press = -1196.6879 -Volume = 10996.4184 -SHAKE stats (type/ave/delta) on step 1725000 - 2 1.08998 1.17343e-06 - 4 0.94498 0 - 5 0.999979 4.73332e-06 - 6 109.47 0.000454632 ----------------- Step 1725000 ----- CPU = 4746.3077 (sec) ---------------- -TotEng = -3325.7428 KinEng = 645.7429 Temp = 298.1193 -PotEng = -3971.4857 E_bond = 0.1921 E_angle = 3.1318 -E_dihed = 1.2255 E_impro = 0.0000 E_vdwl = 828.3221 -E_coul = 14617.8328 E_long = -19422.1900 Press = 1299.3378 -Volume = 11023.0768 -SHAKE stats (type/ave/delta) on step 1730000 - 2 1.09004 1.76437e-06 - 4 0.945032 0 - 5 1.00003 9.52988e-06 - 6 109.47 0.000695182 ----------------- Step 1730000 ----- CPU = 4760.0094 (sec) ---------------- -TotEng = -3396.8871 KinEng = 628.3915 Temp = 290.1087 -PotEng = -4025.2786 E_bond = 0.3411 E_angle = 5.1563 -E_dihed = 0.1297 E_impro = 0.0000 E_vdwl = 775.4209 -E_coul = 14615.9198 E_long = -19422.2464 Press = 110.3904 -Volume = 10824.9632 -SHAKE stats (type/ave/delta) on step 1735000 - 2 1.09007 1.17863e-06 - 4 0.945064 0 - 5 1.00007 6.07462e-06 - 6 109.47 0.000644266 ----------------- Step 1735000 ----- CPU = 4774.2110 (sec) ---------------- -TotEng = -3395.0846 KinEng = 636.6833 Temp = 293.9368 -PotEng = -4031.7679 E_bond = 0.6376 E_angle = 3.6824 -E_dihed = 1.5842 E_impro = 0.0000 E_vdwl = 721.8336 -E_coul = 14667.9380 E_long = -19427.4436 Press = -1120.9641 -Volume = 10985.2461 -SHAKE stats (type/ave/delta) on step 1740000 - 2 1.09 1.73457e-06 - 4 0.944998 0 - 5 0.999998 3.97648e-06 - 6 109.47 0.000407007 ----------------- Step 1740000 ----- CPU = 4788.3563 (sec) ---------------- -TotEng = -3446.9546 KinEng = 644.6938 Temp = 297.6350 -PotEng = -4091.6484 E_bond = 0.0776 E_angle = 1.7955 -E_dihed = 0.0255 E_impro = 0.0000 E_vdwl = 817.1342 -E_coul = 14513.9020 E_long = -19424.5832 Press = 99.8535 -Volume = 11027.3589 -SHAKE stats (type/ave/delta) on step 1745000 - 2 1.09004 2.20834e-06 - 4 0.945033 0 - 5 1.00004 6.84839e-06 - 6 109.47 0.000624371 ----------------- Step 1745000 ----- CPU = 4802.6191 (sec) ---------------- -TotEng = -3366.8823 KinEng = 636.5286 Temp = 293.8653 -PotEng = -4003.4108 E_bond = 0.5212 E_angle = 4.0616 -E_dihed = 0.5125 E_impro = 0.0000 E_vdwl = 792.4229 -E_coul = 14624.0132 E_long = -19424.9422 Press = 759.0021 -Volume = 10728.3616 -SHAKE stats (type/ave/delta) on step 1750000 - 2 1.09013 2.01187e-06 - 4 0.945109 0 - 5 1.00012 9.84053e-06 - 6 109.47 0.000755846 ----------------- Step 1750000 ----- CPU = 4816.3420 (sec) ---------------- -TotEng = -3343.2289 KinEng = 642.9029 Temp = 296.8082 -PotEng = -3986.1319 E_bond = 0.7604 E_angle = 4.1722 -E_dihed = 0.1279 E_impro = 0.0000 E_vdwl = 732.5107 -E_coul = 14700.9316 E_long = -19424.6347 Press = -1010.0890 -Volume = 11197.8533 -SHAKE stats (type/ave/delta) on step 1755000 - 2 1.09008 3.26562e-06 - 4 0.945074 0 - 5 1.00008 5.00793e-06 - 6 109.47 0.000555308 ----------------- Step 1755000 ----- CPU = 4828.8500 (sec) ---------------- -TotEng = -3295.0836 KinEng = 678.8415 Temp = 313.3999 -PotEng = -3973.9251 E_bond = 0.8248 E_angle = 2.3172 -E_dihed = 0.2251 E_impro = 0.0000 E_vdwl = 746.4687 -E_coul = 14700.1001 E_long = -19423.8610 Press = -171.4934 -Volume = 10956.1801 -SHAKE stats (type/ave/delta) on step 1760000 - 2 1.08998 6.89454e-07 - 4 0.944981 0 - 5 0.999981 4.91211e-06 - 6 109.47 0.000401735 ----------------- Step 1760000 ----- CPU = 4841.6742 (sec) ---------------- -TotEng = -3429.8014 KinEng = 639.0106 Temp = 295.0112 -PotEng = -4068.8119 E_bond = 0.3784 E_angle = 4.1404 -E_dihed = 0.0754 E_impro = 0.0000 E_vdwl = 821.0380 -E_coul = 14530.8296 E_long = -19425.2738 Press = 120.7393 -Volume = 11270.6704 -SHAKE stats (type/ave/delta) on step 1765000 - 2 1.08988 9.33068e-07 - 4 0.944897 0 - 5 0.999889 9.49915e-06 - 6 109.47 0.000722065 ----------------- Step 1765000 ----- CPU = 4854.1170 (sec) ---------------- -TotEng = -3377.4739 KinEng = 654.5577 Temp = 302.1888 -PotEng = -4032.0316 E_bond = 0.0846 E_angle = 3.9185 -E_dihed = 1.1446 E_impro = 0.0000 E_vdwl = 797.8101 -E_coul = 14589.6494 E_long = -19424.6388 Press = 216.0257 -Volume = 11008.0116 -SHAKE stats (type/ave/delta) on step 1770000 - 2 1.09015 1.86079e-06 - 4 0.945127 0 - 5 1.00013 9.10823e-06 - 6 109.47 0.00062995 ----------------- Step 1770000 ----- CPU = 4866.7520 (sec) ---------------- -TotEng = -3371.5963 KinEng = 635.8668 Temp = 293.5598 -PotEng = -4007.4631 E_bond = 0.7875 E_angle = 4.3092 -E_dihed = 0.9670 E_impro = 0.0000 E_vdwl = 791.6864 -E_coul = 14614.0039 E_long = -19419.2170 Press = 493.2137 -Volume = 10696.7186 -SHAKE stats (type/ave/delta) on step 1775000 - 2 1.0899 4.06799e-06 - 4 0.944913 0 - 5 0.99991 1.26675e-05 - 6 109.47 0.00107963 ----------------- Step 1775000 ----- CPU = 4879.3336 (sec) ---------------- -TotEng = -3400.2674 KinEng = 634.7244 Temp = 293.0324 -PotEng = -4034.9918 E_bond = 0.2572 E_angle = 3.2459 -E_dihed = 0.1677 E_impro = 0.0000 E_vdwl = 764.4450 -E_coul = 14619.4360 E_long = -19422.5436 Press = -591.6738 -Volume = 11028.9282 -SHAKE stats (type/ave/delta) on step 1780000 - 2 1.08999 2.43987e-06 - 4 0.944989 0 - 5 0.999989 1.14974e-05 - 6 109.47 0.000726535 ----------------- Step 1780000 ----- CPU = 4892.9153 (sec) ---------------- -TotEng = -3304.6744 KinEng = 665.2841 Temp = 307.1409 -PotEng = -3969.9585 E_bond = 0.0560 E_angle = 3.3749 -E_dihed = 0.1365 E_impro = 0.0000 E_vdwl = 773.0233 -E_coul = 14674.5874 E_long = -19421.1366 Press = 757.1039 -Volume = 10772.9767 -SHAKE stats (type/ave/delta) on step 1785000 - 2 1.09006 4.50452e-06 - 4 0.945052 8.88178e-16 - 5 1.00006 1.00248e-05 - 6 109.47 0.000797393 ----------------- Step 1785000 ----- CPU = 4906.2607 (sec) ---------------- -TotEng = -3388.0129 KinEng = 612.5880 Temp = 282.8127 -PotEng = -4000.6009 E_bond = 0.1305 E_angle = 1.7053 -E_dihed = 2.1581 E_impro = 0.0000 E_vdwl = 759.0635 -E_coul = 14662.4030 E_long = -19426.0612 Press = -47.5289 -Volume = 10855.4150 -SHAKE stats (type/ave/delta) on step 1790000 - 2 1.0899 3.43757e-06 - 4 0.944915 0 - 5 0.999909 1.44646e-05 - 6 109.47 0.00169181 ----------------- Step 1790000 ----- CPU = 4919.5052 (sec) ---------------- -TotEng = -3371.5276 KinEng = 641.7995 Temp = 296.2988 -PotEng = -4013.3272 E_bond = 0.4474 E_angle = 3.7427 -E_dihed = 0.6002 E_impro = 0.0000 E_vdwl = 718.0630 -E_coul = 14686.6048 E_long = -19422.7853 Press = -1413.8311 -Volume = 11175.6232 -SHAKE stats (type/ave/delta) on step 1795000 - 2 1.08998 5.16287e-07 - 4 0.944979 0 - 5 0.999978 4.21308e-06 - 6 109.47 0.000407014 ----------------- Step 1795000 ----- CPU = 4932.6470 (sec) ---------------- -TotEng = -3339.4477 KinEng = 637.9465 Temp = 294.5199 -PotEng = -3977.3942 E_bond = 0.3275 E_angle = 3.1501 -E_dihed = 0.4900 E_impro = 0.0000 E_vdwl = 795.6093 -E_coul = 14644.6989 E_long = -19421.6700 Press = 711.0009 -Volume = 10942.9380 -SHAKE stats (type/ave/delta) on step 1800000 - 2 1.08993 2.98208e-06 - 4 0.944936 0 - 5 0.999933 6.4842e-06 - 6 109.47 0.000596401 ----------------- Step 1800000 ----- CPU = 4945.8421 (sec) ---------------- -TotEng = -3332.9701 KinEng = 660.8490 Temp = 305.0933 -PotEng = -3993.8191 E_bond = 1.0064 E_angle = 1.1273 -E_dihed = 0.2463 E_impro = 0.0000 E_vdwl = 740.0449 -E_coul = 14684.9093 E_long = -19421.1534 Press = -390.5225 -Volume = 11038.9901 -SHAKE stats (type/ave/delta) on step 1805000 - 2 1.08998 3.10331e-07 - 4 0.944984 0 - 5 0.999983 3.89643e-06 - 6 109.47 0.000417924 ----------------- Step 1805000 ----- CPU = 4959.0683 (sec) ---------------- -TotEng = -3338.9609 KinEng = 697.2322 Temp = 321.8903 -PotEng = -4036.1930 E_bond = 0.2217 E_angle = 5.0925 -E_dihed = 1.1477 E_impro = 0.0000 E_vdwl = 804.6467 -E_coul = 14575.0315 E_long = -19422.3331 Press = 448.5528 -Volume = 10833.0773 -SHAKE stats (type/ave/delta) on step 1810000 - 2 1.09002 1.10178e-06 + 5 1.00001 1.45157e-05 + 6 109.47 0.000787296 +---------------- Step 40000 ----- CPU = 129.0809 (sec) ---------------- +TotEng = -3364.5836 KinEng = 658.3412 Temp = 303.9355 +PotEng = -4022.9247 E_bond = 0.5020 E_angle = 3.7303 +E_dihed = 1.4728 E_impro = 0.0000 E_vdwl = 778.2012 +E_coul = 14705.7570 E_long = -19512.5882 Press = 533.1673 +Volume = 10677.3422 +SHAKE stats (type/ave/delta) on step 45000 + 2 1.09002 1.30825e-06 4 0.94502 0 - 5 1.00002 6.38562e-06 - 6 109.47 0.000677187 ----------------- Step 1810000 ----- CPU = 4972.8139 (sec) ---------------- -TotEng = -3352.9420 KinEng = 648.0859 Temp = 299.2010 -PotEng = -4001.0280 E_bond = 0.9607 E_angle = 4.6365 -E_dihed = 0.5792 E_impro = 0.0000 E_vdwl = 759.9815 -E_coul = 14657.2892 E_long = -19424.4751 Press = -232.8920 -Volume = 10956.3822 -SHAKE stats (type/ave/delta) on step 1815000 - 2 1.09002 5.52064e-07 - 4 0.945022 0 - 5 1.00002 3.80324e-06 - 6 109.47 0.000402585 ----------------- Step 1815000 ----- CPU = 4986.2268 (sec) ---------------- -TotEng = -3362.5157 KinEng = 627.4097 Temp = 289.6555 -PotEng = -3989.9255 E_bond = 2.0915 E_angle = 4.5698 -E_dihed = 0.0949 E_impro = 0.0000 E_vdwl = 753.5502 -E_coul = 14672.3246 E_long = -19422.5564 Press = -923.9589 -Volume = 11281.8652 -SHAKE stats (type/ave/delta) on step 1820000 - 2 1.08999 8.96597e-07 - 4 0.944993 0 - 5 0.999992 5.05561e-06 - 6 109.47 0.000468393 ----------------- Step 1820000 ----- CPU = 5000.0837 (sec) ---------------- -TotEng = -3349.6202 KinEng = 638.7868 Temp = 294.9079 -PotEng = -3988.4070 E_bond = 0.4631 E_angle = 6.2081 -E_dihed = 0.6769 E_impro = 0.0000 E_vdwl = 772.7363 -E_coul = 14658.3520 E_long = -19426.8434 Press = 88.7150 -Volume = 10829.3780 -SHAKE stats (type/ave/delta) on step 1825000 - 2 1.08997 5.34059e-07 - 4 0.944972 0 - 5 0.999972 5.76131e-06 - 6 109.47 0.000498426 ----------------- Step 1825000 ----- CPU = 5014.1451 (sec) ---------------- -TotEng = -3376.2193 KinEng = 636.5310 Temp = 293.8665 -PotEng = -4012.7503 E_bond = 0.0560 E_angle = 4.8036 -E_dihed = 3.0690 E_impro = 0.0000 E_vdwl = 791.5184 -E_coul = 14610.9242 E_long = -19423.1214 Press = 184.5119 -Volume = 10966.7497 -SHAKE stats (type/ave/delta) on step 1830000 - 2 1.08993 5.70478e-06 - 4 0.944943 0 - 5 0.999938 7.15783e-06 - 6 109.47 0.00058598 ----------------- Step 1830000 ----- CPU = 5028.3704 (sec) ---------------- -TotEng = -3320.6317 KinEng = 662.3484 Temp = 305.7855 -PotEng = -3982.9801 E_bond = 0.9874 E_angle = 3.7553 -E_dihed = 0.8931 E_impro = 0.0000 E_vdwl = 802.1338 -E_coul = 14631.9278 E_long = -19422.6776 Press = 951.1255 -Volume = 11053.8589 -SHAKE stats (type/ave/delta) on step 1835000 - 2 1.08993 2.30438e-06 - 4 0.944942 0 - 5 0.999939 1.05839e-05 - 6 109.47 0.000837426 ----------------- Step 1835000 ----- CPU = 5041.9461 (sec) ---------------- -TotEng = -3341.6892 KinEng = 658.5508 Temp = 304.0323 -PotEng = -4000.2400 E_bond = 0.2857 E_angle = 7.5793 -E_dihed = 0.7974 E_impro = 0.0000 E_vdwl = 822.7000 -E_coul = 14591.1004 E_long = -19422.7028 Press = 1225.8156 -Volume = 10731.1644 -SHAKE stats (type/ave/delta) on step 1840000 - 2 1.09 3.96389e-06 - 4 0.945001 0 - 5 1 7.65897e-06 - 6 109.47 0.000732716 ----------------- Step 1840000 ----- CPU = 5055.9947 (sec) ---------------- -TotEng = -3285.9300 KinEng = 680.4256 Temp = 314.1312 -PotEng = -3966.3556 E_bond = 0.1598 E_angle = 7.4838 -E_dihed = 0.4599 E_impro = 0.0000 E_vdwl = 739.5167 -E_coul = 14706.7392 E_long = -19420.7149 Press = -446.3222 -Volume = 11021.9521 -SHAKE stats (type/ave/delta) on step 1845000 - 2 1.08992 1.02723e-06 - 4 0.944928 0 - 5 0.999925 5.03168e-06 - 6 109.47 0.000495268 ----------------- Step 1845000 ----- CPU = 5069.8506 (sec) ---------------- -TotEng = -3388.7881 KinEng = 641.9259 Temp = 296.3571 -PotEng = -4030.7140 E_bond = 0.6237 E_angle = 4.5380 -E_dihed = 0.1504 E_impro = 0.0000 E_vdwl = 781.4400 -E_coul = 14608.4198 E_long = -19425.8860 Press = -78.1860 -Volume = 11007.9806 -SHAKE stats (type/ave/delta) on step 1850000 - 2 1.09007 4.884e-06 - 4 0.945056 0 - 5 1.00006 1.38875e-05 - 6 109.47 0.00118625 ----------------- Step 1850000 ----- CPU = 5083.9280 (sec) ---------------- -TotEng = -3307.1207 KinEng = 677.0276 Temp = 312.5625 -PotEng = -3984.1483 E_bond = 0.0025 E_angle = 5.8550 -E_dihed = 0.9541 E_impro = 0.0000 E_vdwl = 698.5980 -E_coul = 14735.1586 E_long = -19424.7165 Press = -1290.5841 -Volume = 10990.1444 -SHAKE stats (type/ave/delta) on step 1855000 - 2 1.09002 7.36901e-07 - 4 0.945014 0 - 5 1.00002 5.26151e-06 - 6 109.47 0.000410822 ----------------- Step 1855000 ----- CPU = 5097.7468 (sec) ---------------- -TotEng = -3327.3049 KinEng = 610.1614 Temp = 281.6924 -PotEng = -3937.4663 E_bond = 0.8799 E_angle = 5.9500 -E_dihed = 1.2356 E_impro = 0.0000 E_vdwl = 690.7662 -E_coul = 14788.9480 E_long = -19425.2460 Press = -1370.0468 -Volume = 11284.9312 -SHAKE stats (type/ave/delta) on step 1860000 - 2 1.09005 2.18777e-07 - 4 0.945043 0 - 5 1.00005 4.01706e-06 - 6 109.47 0.000378364 ----------------- Step 1860000 ----- CPU = 5111.7408 (sec) ---------------- -TotEng = -3289.4396 KinEng = 669.1160 Temp = 308.9100 -PotEng = -3958.5556 E_bond = 0.5322 E_angle = 3.5558 -E_dihed = 1.4057 E_impro = 0.0000 E_vdwl = 731.9649 -E_coul = 14726.7685 E_long = -19422.7828 Press = -418.0287 -Volume = 11023.4367 -SHAKE stats (type/ave/delta) on step 1865000 - 2 1.09004 2.13907e-06 - 4 0.945033 0 - 5 1.00003 1.07812e-05 - 6 109.47 0.000965064 ----------------- Step 1865000 ----- CPU = 5125.6163 (sec) ---------------- -TotEng = -3378.5909 KinEng = 660.4340 Temp = 304.9017 -PotEng = -4039.0249 E_bond = 2.1928 E_angle = 6.9435 -E_dihed = 0.1645 E_impro = 0.0000 E_vdwl = 740.8126 -E_coul = 14634.4531 E_long = -19423.5915 Press = -515.6780 -Volume = 10852.5147 -SHAKE stats (type/ave/delta) on step 1870000 - 2 1.0901 2.09599e-06 - 4 0.945091 0 - 5 1.00009 7.00528e-06 - 6 109.47 0.000563574 ----------------- Step 1870000 ----- CPU = 5139.1784 (sec) ---------------- -TotEng = -3294.0767 KinEng = 660.8521 Temp = 305.0948 -PotEng = -3954.9288 E_bond = 0.2115 E_angle = 2.7224 -E_dihed = 0.8714 E_impro = 0.0000 E_vdwl = 707.8533 -E_coul = 14755.8541 E_long = -19422.4415 Press = -1121.9761 -Volume = 11234.0764 -SHAKE stats (type/ave/delta) on step 1875000 - 2 1.0899 8.92928e-08 - 4 0.94491 0 - 5 0.999906 3.94563e-06 - 6 109.47 0.000385046 ----------------- Step 1875000 ----- CPU = 5153.1798 (sec) ---------------- -TotEng = -3362.0302 KinEng = 666.3050 Temp = 307.6122 -PotEng = -4028.3352 E_bond = 0.1099 E_angle = 5.3746 -E_dihed = 0.0826 E_impro = 0.0000 E_vdwl = 776.1057 -E_coul = 14611.3116 E_long = -19421.3196 Press = -44.9902 -Volume = 10915.4809 -SHAKE stats (type/ave/delta) on step 1880000 - 2 1.08993 1.2841e-06 - 4 0.94494 0 - 5 0.999937 6.81643e-06 - 6 109.47 0.000607359 ----------------- Step 1880000 ----- CPU = 5166.2919 (sec) ---------------- -TotEng = -3348.8034 KinEng = 651.5605 Temp = 300.8051 -PotEng = -4000.3639 E_bond = 2.0243 E_angle = 3.4790 -E_dihed = 0.6586 E_impro = 0.0000 E_vdwl = 722.1367 -E_coul = 14697.2024 E_long = -19425.8650 Press = -1211.5954 -Volume = 11297.3947 -SHAKE stats (type/ave/delta) on step 1885000 - 2 1.09001 1.24497e-06 - 4 0.945012 0 - 5 1.00001 6.03664e-06 - 6 109.47 0.000553929 ----------------- Step 1885000 ----- CPU = 5179.4013 (sec) ---------------- -TotEng = -3422.8706 KinEng = 621.6503 Temp = 286.9965 -PotEng = -4044.5209 E_bond = 1.2914 E_angle = 2.5118 -E_dihed = 0.4490 E_impro = 0.0000 E_vdwl = 808.9533 -E_coul = 14563.5577 E_long = -19421.2841 Press = 412.7113 -Volume = 10933.7155 -SHAKE stats (type/ave/delta) on step 1890000 - 2 1.08991 1.47411e-06 - 4 0.944925 0 - 5 0.999922 6.77883e-06 - 6 109.47 0.000529634 ----------------- Step 1890000 ----- CPU = 5192.3625 (sec) ---------------- -TotEng = -3273.6897 KinEng = 645.3997 Temp = 297.9609 -PotEng = -3919.0894 E_bond = 0.2365 E_angle = 3.2350 -E_dihed = 0.2700 E_impro = 0.0000 E_vdwl = 779.1071 -E_coul = 14719.3276 E_long = -19421.2656 Press = 161.9580 -Volume = 11408.8283 -SHAKE stats (type/ave/delta) on step 1895000 - 2 1.08998 2.80525e-06 - 4 0.944984 0 - 5 0.999985 6.35256e-06 - 6 109.47 0.000628314 ----------------- Step 1895000 ----- CPU = 5205.3701 (sec) ---------------- -TotEng = -3409.7227 KinEng = 603.8376 Temp = 278.7729 -PotEng = -4013.5603 E_bond = 0.9953 E_angle = 2.1969 -E_dihed = 0.9990 E_impro = 0.0000 E_vdwl = 781.9305 -E_coul = 14627.5933 E_long = -19427.2753 Press = -148.1871 -Volume = 11003.8655 -SHAKE stats (type/ave/delta) on step 1900000 - 2 1.08996 6.2215e-07 - 4 0.944964 0 - 5 0.999963 4.56047e-06 - 6 109.47 0.000492872 ----------------- Step 1900000 ----- CPU = 5217.8903 (sec) ---------------- -TotEng = -3304.7092 KinEng = 662.0358 Temp = 305.6412 -PotEng = -3966.7449 E_bond = 0.1910 E_angle = 2.9564 -E_dihed = 0.5640 E_impro = 0.0000 E_vdwl = 721.6377 -E_coul = 14731.5873 E_long = -19423.6814 Press = -776.7063 -Volume = 11034.0912 -SHAKE stats (type/ave/delta) on step 1905000 - 2 1.0901 9.46898e-07 - 4 0.945085 0 - 5 1.00009 4.2982e-06 - 6 109.47 0.000379604 ----------------- Step 1905000 ----- CPU = 5231.8232 (sec) ---------------- -TotEng = -3366.0122 KinEng = 639.7229 Temp = 295.3400 -PotEng = -4005.7351 E_bond = 2.2205 E_angle = 3.3626 -E_dihed = 0.5879 E_impro = 0.0000 E_vdwl = 775.9478 -E_coul = 14633.6955 E_long = -19421.5494 Press = 119.1311 -Volume = 11072.9100 -SHAKE stats (type/ave/delta) on step 1910000 - 2 1.09002 5.95886e-07 - 4 0.945015 0 - 5 1.00002 4.00846e-06 - 6 109.47 0.000443833 ----------------- Step 1910000 ----- CPU = 5245.9771 (sec) ---------------- -TotEng = -3319.9370 KinEng = 645.5841 Temp = 298.0460 -PotEng = -3965.5212 E_bond = 1.4409 E_angle = 4.6373 -E_dihed = 1.3808 E_impro = 0.0000 E_vdwl = 813.8752 -E_coul = 14634.7342 E_long = -19421.5896 Press = 554.9007 -Volume = 11168.4796 -SHAKE stats (type/ave/delta) on step 1915000 - 2 1.09006 4.82187e-06 - 4 0.945056 0 - 5 1.00006 9.05176e-06 - 6 109.47 0.0007569 ----------------- Step 1915000 ----- CPU = 5260.2388 (sec) ---------------- -TotEng = -3290.0137 KinEng = 671.0427 Temp = 309.7994 -PotEng = -3961.0564 E_bond = 0.0919 E_angle = 6.2332 -E_dihed = 0.1689 E_impro = 0.0000 E_vdwl = 770.6510 -E_coul = 14684.3328 E_long = -19422.5343 Press = 208.2657 -Volume = 10990.7730 -SHAKE stats (type/ave/delta) on step 1920000 - 2 1.09009 4.96494e-07 - 4 0.945079 0 - 5 1.00009 5.78421e-06 - 6 109.47 0.000530957 ----------------- Step 1920000 ----- CPU = 5275.2325 (sec) ---------------- -TotEng = -3418.7956 KinEng = 618.2946 Temp = 285.4473 -PotEng = -4037.0901 E_bond = 0.7236 E_angle = 1.9577 -E_dihed = 0.7899 E_impro = 0.0000 E_vdwl = 688.3170 -E_coul = 14695.2039 E_long = -19424.0822 Press = -1646.6395 -Volume = 10934.9676 -SHAKE stats (type/ave/delta) on step 1925000 - 2 1.08991 4.49104e-07 - 4 0.944925 0 - 5 0.999921 3.58044e-06 - 6 109.47 0.000358898 ----------------- Step 1925000 ----- CPU = 5289.6147 (sec) ---------------- -TotEng = -3383.6803 KinEng = 637.1948 Temp = 294.1729 -PotEng = -4020.8751 E_bond = 0.2759 E_angle = 4.3706 -E_dihed = 1.9298 E_impro = 0.0000 E_vdwl = 731.1651 -E_coul = 14666.4646 E_long = -19425.0812 Press = -1146.1448 -Volume = 11017.0393 -SHAKE stats (type/ave/delta) on step 1930000 - 2 1.09008 1.71112e-06 - 4 0.945067 0 - 5 1.00007 6.67831e-06 - 6 109.47 0.00057928 ----------------- Step 1930000 ----- CPU = 5303.3432 (sec) ---------------- -TotEng = -3369.5422 KinEng = 614.9089 Temp = 283.8842 -PotEng = -3984.4511 E_bond = 0.2973 E_angle = 4.5542 -E_dihed = 0.4362 E_impro = 0.0000 E_vdwl = 767.5895 -E_coul = 14664.0924 E_long = -19421.4207 Press = -18.8793 -Volume = 10871.2730 -SHAKE stats (type/ave/delta) on step 1935000 - 2 1.09 2.3853e-06 - 4 0.945004 0 - 5 1 8.06511e-06 - 6 109.47 0.000672762 ----------------- Step 1935000 ----- CPU = 5317.2356 (sec) ---------------- -TotEng = -3381.6029 KinEng = 616.3193 Temp = 284.5354 -PotEng = -3997.9222 E_bond = 0.5289 E_angle = 6.7393 -E_dihed = 0.7146 E_impro = 0.0000 E_vdwl = 728.9273 -E_coul = 14687.6547 E_long = -19422.4871 Press = -424.9622 -Volume = 10756.6054 -SHAKE stats (type/ave/delta) on step 1940000 - 2 1.08995 4.35783e-07 - 4 0.944958 0 - 5 0.999957 4.97426e-06 - 6 109.47 0.000411965 ----------------- Step 1940000 ----- CPU = 5330.8963 (sec) ---------------- -TotEng = -3406.4791 KinEng = 645.3686 Temp = 297.9465 -PotEng = -4051.8477 E_bond = 0.6551 E_angle = 4.2076 -E_dihed = 1.1061 E_impro = 0.0000 E_vdwl = 772.6187 -E_coul = 14593.7602 E_long = -19424.1954 Press = -508.3684 -Volume = 10996.3149 -SHAKE stats (type/ave/delta) on step 1945000 - 2 1.08987 1.48054e-07 - 4 0.944883 0 - 5 0.999877 4.0558e-06 - 6 109.47 0.000378973 ----------------- Step 1945000 ----- CPU = 5344.6593 (sec) ---------------- -TotEng = -3316.7861 KinEng = 639.7143 Temp = 295.3361 -PotEng = -3956.5004 E_bond = 1.3423 E_angle = 5.3290 -E_dihed = 0.3569 E_impro = 0.0000 E_vdwl = 866.1480 -E_coul = 14595.0222 E_long = -19424.6989 Press = 2194.1924 -Volume = 11016.7259 -SHAKE stats (type/ave/delta) on step 1950000 - 2 1.09011 8.28978e-07 - 4 0.945092 0 - 5 1.0001 5.55173e-06 - 6 109.47 0.000581956 ----------------- Step 1950000 ----- CPU = 5358.3491 (sec) ---------------- -TotEng = -3311.0177 KinEng = 664.3533 Temp = 306.7111 -PotEng = -3975.3709 E_bond = 0.1540 E_angle = 3.1630 -E_dihed = 0.2002 E_impro = 0.0000 E_vdwl = 737.9107 -E_coul = 14706.9018 E_long = -19423.7006 Press = -752.5286 -Volume = 11173.0250 -SHAKE stats (type/ave/delta) on step 1955000 - 2 1.08992 5.27888e-07 - 4 0.944928 0 - 5 0.999925 7.43309e-06 - 6 109.47 0.000612615 ----------------- Step 1955000 ----- CPU = 5371.9843 (sec) ---------------- -TotEng = -3364.3053 KinEng = 645.8462 Temp = 298.1670 -PotEng = -4010.1515 E_bond = 0.3351 E_angle = 4.9303 -E_dihed = 0.0724 E_impro = 0.0000 E_vdwl = 745.1266 -E_coul = 14661.8221 E_long = -19422.4381 Press = -279.5236 -Volume = 10790.4092 -SHAKE stats (type/ave/delta) on step 1960000 - 2 1.08999 1.7477e-06 - 4 0.944987 0 - 5 0.999988 7.61527e-06 - 6 109.47 0.0009979 ----------------- Step 1960000 ----- CPU = 5385.5257 (sec) ---------------- -TotEng = -3414.2004 KinEng = 637.5720 Temp = 294.3471 -PotEng = -4051.7724 E_bond = 0.2195 E_angle = 4.4358 -E_dihed = 0.5830 E_impro = 0.0000 E_vdwl = 793.8413 -E_coul = 14572.9382 E_long = -19423.7901 Press = 200.3234 -Volume = 10849.2982 -SHAKE stats (type/ave/delta) on step 1965000 - 2 1.09003 9.39883e-07 - 4 0.945026 0 - 5 1.00003 4.89132e-06 - 6 109.47 0.000428207 ----------------- Step 1965000 ----- CPU = 5399.0539 (sec) ---------------- -TotEng = -3334.4190 KinEng = 664.2273 Temp = 306.6530 -PotEng = -3998.6463 E_bond = 0.9156 E_angle = 4.4304 -E_dihed = 0.8246 E_impro = 0.0000 E_vdwl = 702.9812 -E_coul = 14714.9457 E_long = -19422.7437 Press = -1453.4084 -Volume = 11079.5111 -SHAKE stats (type/ave/delta) on step 1970000 - 2 1.09007 2.15523e-06 - 4 0.94506 0 - 5 1.00006 5.97542e-06 - 6 109.47 0.000582416 ----------------- Step 1970000 ----- CPU = 5412.5262 (sec) ---------------- -TotEng = -3325.0856 KinEng = 654.7613 Temp = 302.2828 -PotEng = -3979.8469 E_bond = 0.3717 E_angle = 3.0179 -E_dihed = 1.3174 E_impro = 0.0000 E_vdwl = 793.4037 -E_coul = 14645.5591 E_long = -19423.5167 Press = 348.6165 -Volume = 11076.7576 -SHAKE stats (type/ave/delta) on step 1975000 - 2 1.09 1.49601e-06 - 4 0.945 9.99201e-16 - 5 1 9.20185e-06 - 6 109.47 0.000610378 ----------------- Step 1975000 ----- CPU = 5425.9713 (sec) ---------------- -TotEng = -3348.7470 KinEng = 651.1684 Temp = 300.6241 -PotEng = -3999.9153 E_bond = 0.0190 E_angle = 4.6347 -E_dihed = 0.5396 E_impro = 0.0000 E_vdwl = 764.7474 -E_coul = 14653.3460 E_long = -19423.2021 Press = -95.0085 -Volume = 10882.3149 -SHAKE stats (type/ave/delta) on step 1980000 - 2 1.08985 2.92251e-07 - 4 0.944871 0 - 5 0.999865 3.48439e-06 - 6 109.47 0.000396597 ----------------- Step 1980000 ----- CPU = 5439.5180 (sec) ---------------- -TotEng = -3376.1570 KinEng = 639.6217 Temp = 295.2933 -PotEng = -4015.7787 E_bond = 0.5938 E_angle = 5.6319 -E_dihed = 0.3447 E_impro = 0.0000 E_vdwl = 715.2088 -E_coul = 14685.7745 E_long = -19423.3323 Press = -1070.5136 -Volume = 10931.2608 -SHAKE stats (type/ave/delta) on step 1985000 - 2 1.0899 2.37479e-06 - 4 0.94491 0 - 5 0.999906 1.48894e-05 - 6 109.47 0.000774062 ----------------- Step 1985000 ----- CPU = 5452.9844 (sec) ---------------- -TotEng = -3351.2756 KinEng = 638.1638 Temp = 294.6203 -PotEng = -3989.4394 E_bond = 0.5502 E_angle = 4.7494 -E_dihed = 0.5201 E_impro = 0.0000 E_vdwl = 747.4945 -E_coul = 14679.5073 E_long = -19422.2609 Press = -285.1545 -Volume = 11137.2142 -SHAKE stats (type/ave/delta) on step 1990000 - 2 1.09 2.56646e-06 - 4 0.944998 0 - 5 0.999999 1.20602e-05 - 6 109.47 0.0012755 ----------------- Step 1990000 ----- CPU = 5466.8114 (sec) ---------------- -TotEng = -3370.9439 KinEng = 637.7400 Temp = 294.4246 -PotEng = -4008.6839 E_bond = 0.1603 E_angle = 6.0094 -E_dihed = 0.5824 E_impro = 0.0000 E_vdwl = 806.3728 -E_coul = 14602.7456 E_long = -19424.5544 Press = 1022.2951 -Volume = 10712.8204 -SHAKE stats (type/ave/delta) on step 1995000 - 2 1.08999 1.14449e-06 - 4 0.944987 0 - 5 0.999987 3.97903e-06 - 6 109.47 0.000377552 ----------------- Step 1995000 ----- CPU = 5480.8045 (sec) ---------------- -TotEng = -3288.7209 KinEng = 655.2964 Temp = 302.5298 -PotEng = -3944.0173 E_bond = 1.5094 E_angle = 4.1012 -E_dihed = 1.3014 E_impro = 0.0000 E_vdwl = 775.9357 -E_coul = 14697.4603 E_long = -19424.3253 Press = 36.7501 -Volume = 11079.9784 -SHAKE stats (type/ave/delta) on step 2000000 - 2 1.09005 2.76906e-06 - 4 0.945048 0 - 5 1.00005 7.68825e-06 - 6 109.47 0.000608122 ----------------- Step 2000000 ----- CPU = 5494.8524 (sec) ---------------- -TotEng = -3354.9202 KinEng = 631.7389 Temp = 291.6541 -PotEng = -3986.6590 E_bond = 2.6670 E_angle = 3.9323 -E_dihed = 0.8876 E_impro = 0.0000 E_vdwl = 749.3548 -E_coul = 14682.6009 E_long = -19426.1016 Press = -575.0228 -Volume = 11049.2782 -SHAKE stats (type/ave/delta) on step 2005000 - 2 1.08998 1.2981e-06 - 4 0.944981 0 - 5 0.99998 4.46301e-06 - 6 109.47 0.00043017 ----------------- Step 2005000 ----- CPU = 5507.5497 (sec) ---------------- -TotEng = -3372.9921 KinEng = 615.3947 Temp = 284.1085 -PotEng = -3988.3869 E_bond = 3.2270 E_angle = 3.5460 -E_dihed = 0.7792 E_impro = 0.0000 E_vdwl = 799.8277 -E_coul = 14626.6776 E_long = -19422.4443 Press = 766.4347 -Volume = 10636.0998 -SHAKE stats (type/ave/delta) on step 2010000 - 2 1.09006 2.61777e-06 - 4 0.945048 0 - 5 1.00005 1.26054e-05 - 6 109.47 0.00104851 ----------------- Step 2010000 ----- CPU = 5520.1991 (sec) ---------------- -TotEng = -3326.8503 KinEng = 651.4800 Temp = 300.7680 -PotEng = -3978.3304 E_bond = 0.6875 E_angle = 5.2140 -E_dihed = 1.4729 E_impro = 0.0000 E_vdwl = 749.4717 -E_coul = 14687.5454 E_long = -19422.7219 Press = 60.0203 -Volume = 10896.5367 -SHAKE stats (type/ave/delta) on step 2015000 - 2 1.09007 2.11356e-06 - 4 0.945076 0 - 5 1.00007 1.41111e-05 - 6 109.47 0.00140168 ----------------- Step 2015000 ----- CPU = 5532.8881 (sec) ---------------- -TotEng = -3376.7700 KinEng = 659.2605 Temp = 304.3600 -PotEng = -4036.0305 E_bond = 0.1233 E_angle = 3.2693 -E_dihed = 2.7743 E_impro = 0.0000 E_vdwl = 820.6646 -E_coul = 14560.9725 E_long = -19423.8345 Press = 707.3571 -Volume = 11010.0070 -SHAKE stats (type/ave/delta) on step 2020000 - 2 1.09004 8.34328e-07 - 4 0.945037 0 - 5 1.00004 5.58528e-06 - 6 109.47 0.000429459 ----------------- Step 2020000 ----- CPU = 5545.4576 (sec) ---------------- -TotEng = -3351.4129 KinEng = 656.1656 Temp = 302.9311 -PotEng = -4007.5785 E_bond = 0.5292 E_angle = 6.1217 -E_dihed = 0.5224 E_impro = 0.0000 E_vdwl = 788.9119 -E_coul = 14619.8915 E_long = -19423.5552 Press = 110.5952 -Volume = 11032.4568 -SHAKE stats (type/ave/delta) on step 2025000 - 2 1.08995 5.44055e-07 - 4 0.944954 0 - 5 0.999951 5.20462e-06 - 6 109.47 0.000395278 ----------------- Step 2025000 ----- CPU = 5558.2760 (sec) ---------------- -TotEng = -3299.5022 KinEng = 671.2466 Temp = 309.8936 -PotEng = -3970.7488 E_bond = 0.4104 E_angle = 5.9011 -E_dihed = 0.2440 E_impro = 0.0000 E_vdwl = 774.5600 -E_coul = 14671.6693 E_long = -19423.5336 Press = 348.3847 -Volume = 10944.9860 -SHAKE stats (type/ave/delta) on step 2030000 - 2 1.09001 1.50386e-06 - 4 0.945011 0 - 5 1.00001 4.34702e-06 - 6 109.47 0.000412992 ----------------- Step 2030000 ----- CPU = 5572.4290 (sec) ---------------- -TotEng = -3285.3881 KinEng = 675.2992 Temp = 311.7645 -PotEng = -3960.6873 E_bond = 0.5671 E_angle = 3.3702 -E_dihed = 1.3412 E_impro = 0.0000 E_vdwl = 712.3073 -E_coul = 14744.8862 E_long = -19423.1593 Press = -987.1365 -Volume = 11131.1972 -SHAKE stats (type/ave/delta) on step 2035000 - 2 1.09003 8.24928e-07 - 4 0.945023 0 - 5 1.00002 5.62227e-06 - 6 109.47 0.000468604 ----------------- Step 2035000 ----- CPU = 5586.6378 (sec) ---------------- -TotEng = -3346.3510 KinEng = 657.6179 Temp = 303.6016 -PotEng = -4003.9689 E_bond = 0.0980 E_angle = 4.2472 -E_dihed = 0.2836 E_impro = 0.0000 E_vdwl = 755.4224 -E_coul = 14660.3551 E_long = -19424.3752 Press = -588.5598 -Volume = 11154.7241 -SHAKE stats (type/ave/delta) on step 2040000 - 2 1.08996 1.25046e-06 - 4 0.944968 0 - 5 0.999967 6.63797e-06 - 6 109.47 0.000819312 ----------------- Step 2040000 ----- CPU = 5600.3491 (sec) ---------------- -TotEng = -3407.3262 KinEng = 653.3401 Temp = 301.6267 -PotEng = -4060.6664 E_bond = 0.4789 E_angle = 3.6146 -E_dihed = 0.2869 E_impro = 0.0000 E_vdwl = 770.8647 -E_coul = 14587.3633 E_long = -19423.2748 Press = -523.7372 -Volume = 11071.1755 -SHAKE stats (type/ave/delta) on step 2045000 - 2 1.08992 6.99904e-07 - 4 0.944933 0 - 5 0.999929 7.20145e-06 - 6 109.47 0.000808218 ----------------- Step 2045000 ----- CPU = 5614.1757 (sec) ---------------- -TotEng = -3331.7198 KinEng = 626.6203 Temp = 289.2910 -PotEng = -3958.3401 E_bond = 0.0188 E_angle = 3.3614 -E_dihed = 0.7629 E_impro = 0.0000 E_vdwl = 741.1874 -E_coul = 14721.9182 E_long = -19425.5888 Press = -324.5393 -Volume = 11056.0374 -SHAKE stats (type/ave/delta) on step 2050000 - 2 1.08992 1.40399e-06 - 4 0.944931 0 - 5 0.999929 7.74215e-06 - 6 109.47 0.000820219 ----------------- Step 2050000 ----- CPU = 5628.3029 (sec) ---------------- -TotEng = -3361.8363 KinEng = 684.8945 Temp = 316.1944 -PotEng = -4046.7308 E_bond = 0.2397 E_angle = 4.6285 -E_dihed = 0.1907 E_impro = 0.0000 E_vdwl = 749.9877 -E_coul = 14625.3658 E_long = -19427.1432 Press = -677.8081 -Volume = 10943.0519 -SHAKE stats (type/ave/delta) on step 2055000 - 2 1.09002 2.60459e-06 - 4 0.945021 0 - 5 1.00002 1.21219e-05 - 6 109.47 0.00115461 ----------------- Step 2055000 ----- CPU = 5642.7384 (sec) ---------------- -TotEng = -3364.6965 KinEng = 627.0650 Temp = 289.4963 -PotEng = -3991.7615 E_bond = 0.0086 E_angle = 4.1325 -E_dihed = 0.1905 E_impro = 0.0000 E_vdwl = 773.2665 -E_coul = 14653.0469 E_long = -19422.4064 Press = 51.1918 -Volume = 10993.1519 -SHAKE stats (type/ave/delta) on step 2060000 - 2 1.08991 6.93396e-07 - 4 0.944918 0 - 5 0.999914 4.32872e-06 - 6 109.47 0.000411644 ----------------- Step 2060000 ----- CPU = 5656.6235 (sec) ---------------- -TotEng = -3301.1022 KinEng = 659.8011 Temp = 304.6095 -PotEng = -3960.9033 E_bond = 0.3548 E_angle = 5.6594 -E_dihed = 0.2178 E_impro = 0.0000 E_vdwl = 709.9682 -E_coul = 14746.7804 E_long = -19423.8840 Press = -794.7651 -Volume = 11034.7078 -SHAKE stats (type/ave/delta) on step 2065000 - 2 1.09003 4.89354e-06 - 4 0.945028 0 - 5 1.00003 9.8352e-06 - 6 109.47 0.000797648 ----------------- Step 2065000 ----- CPU = 5670.3744 (sec) ---------------- -TotEng = -3362.4415 KinEng = 661.2194 Temp = 305.2643 -PotEng = -4023.6610 E_bond = 0.9074 E_angle = 2.5853 -E_dihed = 0.8711 E_impro = 0.0000 E_vdwl = 717.5946 -E_coul = 14678.9451 E_long = -19424.5645 Press = -1108.1672 -Volume = 10967.5785 -SHAKE stats (type/ave/delta) on step 2070000 - 2 1.09001 9.31735e-07 - 4 0.94501 0 - 5 1.00001 4.59235e-06 - 6 109.47 0.000442981 ----------------- Step 2070000 ----- CPU = 5684.2706 (sec) ---------------- -TotEng = -3335.3403 KinEng = 635.1038 Temp = 293.2076 -PotEng = -3970.4441 E_bond = 0.8818 E_angle = 2.3884 -E_dihed = 0.0807 E_impro = 0.0000 E_vdwl = 753.2223 -E_coul = 14696.6723 E_long = -19423.6895 Press = 45.4677 -Volume = 10877.1598 -SHAKE stats (type/ave/delta) on step 2075000 - 2 1.09006 2.16674e-07 - 4 0.945053 0 - 5 1.00006 3.54262e-06 - 6 109.47 0.000346652 ----------------- Step 2075000 ----- CPU = 5697.9506 (sec) ---------------- -TotEng = -3353.8214 KinEng = 653.1048 Temp = 301.5181 -PotEng = -4006.9263 E_bond = 1.0935 E_angle = 3.6015 -E_dihed = 0.3955 E_impro = 0.0000 E_vdwl = 802.6924 -E_coul = 14610.3116 E_long = -19425.0208 Press = 852.3727 -Volume = 10861.4628 -SHAKE stats (type/ave/delta) on step 2080000 - 2 1.09006 4.79172e-06 - 4 0.945055 0 - 5 1.00006 9.82109e-06 - 6 109.47 0.000777535 ----------------- Step 2080000 ----- CPU = 5711.8519 (sec) ---------------- -TotEng = -3325.0436 KinEng = 667.7863 Temp = 308.2960 -PotEng = -3992.8299 E_bond = 0.1803 E_angle = 4.6397 -E_dihed = 0.7398 E_impro = 0.0000 E_vdwl = 737.1614 -E_coul = 14689.8766 E_long = -19425.4277 Press = -594.5450 -Volume = 10891.7981 -SHAKE stats (type/ave/delta) on step 2085000 - 2 1.09009 3.64352e-07 - 4 0.945076 1.11022e-15 - 5 1.00008 3.93027e-06 - 6 109.47 0.000374474 ----------------- Step 2085000 ----- CPU = 5725.9171 (sec) ---------------- -TotEng = -3331.3119 KinEng = 656.7603 Temp = 303.2057 -PotEng = -3988.0722 E_bond = 0.5851 E_angle = 2.6377 -E_dihed = 0.2942 E_impro = 0.0000 E_vdwl = 801.6903 -E_coul = 14628.5423 E_long = -19421.8218 Press = 451.5135 -Volume = 11087.3070 -SHAKE stats (type/ave/delta) on step 2090000 - 2 1.08986 4.25182e-06 - 4 0.94488 0 - 5 0.999871 9.03452e-06 - 6 109.47 0.00122164 ----------------- Step 2090000 ----- CPU = 5740.1043 (sec) ---------------- -TotEng = -3372.9099 KinEng = 615.7315 Temp = 284.2640 -PotEng = -3988.6414 E_bond = 0.1908 E_angle = 5.7431 -E_dihed = 0.6974 E_impro = 0.0000 E_vdwl = 805.8291 -E_coul = 14623.0575 E_long = -19424.1593 Press = 444.6046 -Volume = 11073.3073 -SHAKE stats (type/ave/delta) on step 2095000 - 2 1.0901 1.81343e-06 - 4 0.945089 0 - 5 1.00009 1.30802e-05 - 6 109.47 0.00101135 ----------------- Step 2095000 ----- CPU = 5754.1092 (sec) ---------------- -TotEng = -3312.2748 KinEng = 632.6928 Temp = 292.0945 -PotEng = -3944.9676 E_bond = 1.5765 E_angle = 4.1500 -E_dihed = 0.3962 E_impro = 0.0000 E_vdwl = 717.7044 -E_coul = 14755.1374 E_long = -19423.9321 Press = -881.6908 -Volume = 11294.4162 -SHAKE stats (type/ave/delta) on step 2100000 - 2 1.08999 1.21346e-06 - 4 0.944987 0 - 5 0.999988 7.60408e-06 - 6 109.47 0.00101842 ----------------- Step 2100000 ----- CPU = 5767.9969 (sec) ---------------- -TotEng = -3334.9172 KinEng = 666.6478 Temp = 307.7704 -PotEng = -4001.5649 E_bond = 1.2841 E_angle = 3.1356 -E_dihed = 1.4748 E_impro = 0.0000 E_vdwl = 725.8901 -E_coul = 14688.4699 E_long = -19421.8195 Press = -835.1707 -Volume = 11015.1347 -SHAKE stats (type/ave/delta) on step 2105000 - 2 1.09003 7.12815e-08 - 4 0.94503 0 - 5 1.00003 4.57084e-06 - 6 109.47 0.00036468 ----------------- Step 2105000 ----- CPU = 5781.8676 (sec) ---------------- -TotEng = -3347.1322 KinEng = 650.1935 Temp = 300.1740 -PotEng = -3997.3256 E_bond = 0.5693 E_angle = 2.8941 -E_dihed = 0.7287 E_impro = 0.0000 E_vdwl = 780.1663 -E_coul = 14642.1476 E_long = -19423.8316 Press = 122.9605 -Volume = 10980.9080 -SHAKE stats (type/ave/delta) on step 2110000 - 2 1.09 5.05663e-07 - 4 0.945001 0 - 5 1 3.67656e-06 - 6 109.47 0.000362551 ----------------- Step 2110000 ----- CPU = 5795.6941 (sec) ---------------- -TotEng = -3369.5131 KinEng = 656.6565 Temp = 303.1578 -PotEng = -4026.1696 E_bond = 0.9704 E_angle = 1.9187 -E_dihed = 1.1593 E_impro = 0.0000 E_vdwl = 723.1692 -E_coul = 14671.9749 E_long = -19425.3621 Press = -1156.8890 -Volume = 11088.4653 -SHAKE stats (type/ave/delta) on step 2115000 - 2 1.08999 6.05155e-07 - 4 0.944995 0 - 5 0.999995 5.22392e-06 - 6 109.47 0.000427001 ----------------- Step 2115000 ----- CPU = 5809.6568 (sec) ---------------- -TotEng = -3314.7991 KinEng = 670.9811 Temp = 309.7710 -PotEng = -3985.7803 E_bond = 1.5184 E_angle = 3.7784 -E_dihed = 0.1758 E_impro = 0.0000 E_vdwl = 790.1253 -E_coul = 14639.3234 E_long = -19420.7017 Press = 512.2759 -Volume = 10848.5198 -SHAKE stats (type/ave/delta) on step 2120000 - 2 1.09001 5.02026e-07 - 4 0.945011 0 - 5 1.00001 5.94086e-06 - 6 109.47 0.000488727 ----------------- Step 2120000 ----- CPU = 5823.4238 (sec) ---------------- -TotEng = -3368.1937 KinEng = 628.3302 Temp = 290.0804 -PotEng = -3996.5239 E_bond = 0.1296 E_angle = 4.3447 -E_dihed = 0.5485 E_impro = 0.0000 E_vdwl = 781.2333 -E_coul = 14638.8187 E_long = -19421.5988 Press = 163.5908 -Volume = 10963.1348 -SHAKE stats (type/ave/delta) on step 2125000 - 2 1.0901 2.26937e-06 - 4 0.945083 0 - 5 1.00009 8.08694e-06 - 6 109.47 0.000744881 ----------------- Step 2125000 ----- CPU = 5837.2051 (sec) ---------------- -TotEng = -3297.5832 KinEng = 651.9573 Temp = 300.9883 -PotEng = -3949.5404 E_bond = 0.8919 E_angle = 5.0635 -E_dihed = 0.2798 E_impro = 0.0000 E_vdwl = 722.0819 -E_coul = 14746.0104 E_long = -19423.8679 Press = -648.3542 -Volume = 11041.6522 -SHAKE stats (type/ave/delta) on step 2130000 - 2 1.08991 5.97282e-07 - 4 0.944916 0 - 5 0.999914 7.46725e-06 - 6 109.47 0.000567286 ----------------- Step 2130000 ----- CPU = 5850.3205 (sec) ---------------- -TotEng = -3367.4247 KinEng = 638.4098 Temp = 294.7338 -PotEng = -4005.8344 E_bond = 0.2239 E_angle = 5.8760 -E_dihed = 1.4469 E_impro = 0.0000 E_vdwl = 747.8467 -E_coul = 14661.9724 E_long = -19423.2002 Press = -864.2824 -Volume = 11203.9311 -SHAKE stats (type/ave/delta) on step 2135000 - 2 1.09012 8.75134e-07 - 4 0.945101 0 - 5 1.00011 7.96556e-06 - 6 109.47 0.000541406 ----------------- Step 2135000 ----- CPU = 5863.0668 (sec) ---------------- -TotEng = -3374.2378 KinEng = 673.3225 Temp = 310.8519 -PotEng = -4047.5603 E_bond = 0.6864 E_angle = 2.5936 -E_dihed = 0.1832 E_impro = 0.0000 E_vdwl = 844.0046 -E_coul = 14527.9415 E_long = -19422.9696 Press = 1684.9729 -Volume = 10682.8910 -SHAKE stats (type/ave/delta) on step 2140000 - 2 1.09005 1.71361e-07 - 4 0.945039 0 - 5 1.00004 4.44015e-06 - 6 109.47 0.000376139 ----------------- Step 2140000 ----- CPU = 5876.3778 (sec) ---------------- -TotEng = -3343.8969 KinEng = 685.8540 Temp = 316.6374 -PotEng = -4029.7509 E_bond = 0.4418 E_angle = 2.6737 -E_dihed = 0.9600 E_impro = 0.0000 E_vdwl = 744.5038 -E_coul = 14645.0355 E_long = -19423.3658 Press = -456.5596 -Volume = 10877.1714 -SHAKE stats (type/ave/delta) on step 2145000 - 2 1.08999 7.15421e-07 - 4 0.944995 0 - 5 0.999995 4.74478e-06 - 6 109.47 0.000477568 ----------------- Step 2145000 ----- CPU = 5889.5278 (sec) ---------------- -TotEng = -3372.2797 KinEng = 653.1083 Temp = 301.5197 -PotEng = -4025.3880 E_bond = 0.3409 E_angle = 6.2953 -E_dihed = 0.6536 E_impro = 0.0000 E_vdwl = 750.7105 -E_coul = 14641.0020 E_long = -19424.3902 Press = -939.2649 -Volume = 11340.5429 -SHAKE stats (type/ave/delta) on step 2150000 - 2 1.08994 2.33856e-06 - 4 0.944952 0 - 5 0.999947 7.77888e-06 - 6 109.47 0.000898899 ----------------- Step 2150000 ----- CPU = 5902.4105 (sec) ---------------- -TotEng = -3336.8208 KinEng = 669.9091 Temp = 309.2761 -PotEng = -4006.7299 E_bond = 2.5958 E_angle = 3.3689 -E_dihed = 1.3449 E_impro = 0.0000 E_vdwl = 793.6049 -E_coul = 14616.1108 E_long = -19423.7553 Press = 344.7691 -Volume = 11101.8484 -SHAKE stats (type/ave/delta) on step 2155000 - 2 1.08994 9.88521e-07 - 4 0.944946 0 - 5 0.999944 3.83947e-06 - 6 109.47 0.000438425 ----------------- Step 2155000 ----- CPU = 5915.6001 (sec) ---------------- -TotEng = -3260.0066 KinEng = 678.7647 Temp = 313.3644 -PotEng = -3938.7714 E_bond = 0.5673 E_angle = 4.6433 -E_dihed = 0.2906 E_impro = 0.0000 E_vdwl = 697.4040 -E_coul = 14784.5836 E_long = -19426.2602 Press = -857.7131 -Volume = 10917.7040 -SHAKE stats (type/ave/delta) on step 2160000 - 2 1.0898 1.42253e-06 - 4 0.944831 0 - 5 0.999822 5.38617e-06 - 6 109.47 0.000493494 ----------------- Step 2160000 ----- CPU = 5928.9628 (sec) ---------------- -TotEng = -3375.8213 KinEng = 655.4238 Temp = 302.5887 -PotEng = -4031.2451 E_bond = 0.3805 E_angle = 2.1281 -E_dihed = 0.1309 E_impro = 0.0000 E_vdwl = 761.2211 -E_coul = 14628.0251 E_long = -19423.1309 Press = -474.5398 -Volume = 11067.3399 -SHAKE stats (type/ave/delta) on step 2165000 - 2 1.08986 5.46455e-06 - 4 0.944879 0 - 5 0.999873 1.12917e-05 - 6 109.47 0.000833421 ----------------- Step 2165000 ----- CPU = 5942.9525 (sec) ---------------- -TotEng = -3339.8625 KinEng = 673.7897 Temp = 311.0676 -PotEng = -4013.6522 E_bond = 0.2534 E_angle = 3.7556 -E_dihed = 1.4123 E_impro = 0.0000 E_vdwl = 769.9171 -E_coul = 14631.1271 E_long = -19420.1176 Press = 100.4031 -Volume = 10900.4105 -SHAKE stats (type/ave/delta) on step 2170000 - 2 1.09007 2.57979e-06 - 4 0.945059 0 - 5 1.00006 1.10624e-05 - 6 109.47 0.000789091 ----------------- Step 2170000 ----- CPU = 5957.0923 (sec) ---------------- -TotEng = -3378.7874 KinEng = 656.1346 Temp = 302.9168 -PotEng = -4034.9220 E_bond = 0.3245 E_angle = 3.1922 -E_dihed = 0.6083 E_impro = 0.0000 E_vdwl = 791.0013 -E_coul = 14591.3960 E_long = -19421.4443 Press = 482.6719 -Volume = 10768.3300 -SHAKE stats (type/ave/delta) on step 2175000 - 2 1.09008 1.02583e-06 - 4 0.945073 0 - 5 1.00008 3.64577e-06 - 6 109.47 0.00038579 ----------------- Step 2175000 ----- CPU = 5970.9261 (sec) ---------------- -TotEng = -3304.4172 KinEng = 674.7328 Temp = 311.5030 -PotEng = -3979.1500 E_bond = 1.2388 E_angle = 2.3989 -E_dihed = 0.1407 E_impro = 0.0000 E_vdwl = 764.2790 -E_coul = 14677.8035 E_long = -19425.0109 Press = 233.3570 -Volume = 10958.2037 -SHAKE stats (type/ave/delta) on step 2180000 - 2 1.09008 6.32723e-07 - 4 0.945066 0 - 5 1.00007 4.23731e-06 - 6 109.47 0.000361203 ----------------- Step 2180000 ----- CPU = 5984.4680 (sec) ---------------- -TotEng = -3371.5594 KinEng = 663.5365 Temp = 306.3340 -PotEng = -4035.0959 E_bond = 0.5244 E_angle = 1.9849 -E_dihed = 0.4254 E_impro = 0.0000 E_vdwl = 731.9804 -E_coul = 14653.1544 E_long = -19423.1653 Press = -688.2600 -Volume = 10906.0661 -SHAKE stats (type/ave/delta) on step 2185000 - 2 1.09004 5.71966e-07 - 4 0.945032 0 - 5 1.00003 4.2708e-06 - 6 109.47 0.00044373 ----------------- Step 2185000 ----- CPU = 5998.8681 (sec) ---------------- -TotEng = -3328.9001 KinEng = 637.1706 Temp = 294.1618 -PotEng = -3966.0707 E_bond = 0.0952 E_angle = 4.3762 -E_dihed = 0.1097 E_impro = 0.0000 E_vdwl = 753.4618 -E_coul = 14699.1430 E_long = -19423.2566 Press = 133.4373 -Volume = 10890.5086 -SHAKE stats (type/ave/delta) on step 2190000 - 2 1.09011 1.33284e-07 - 4 0.945095 0 - 5 1.0001 4.86764e-06 - 6 109.47 0.000368677 ----------------- Step 2190000 ----- CPU = 6013.5672 (sec) ---------------- -TotEng = -3409.4578 KinEng = 594.0379 Temp = 274.2487 -PotEng = -4003.4957 E_bond = 1.7447 E_angle = 0.9955 -E_dihed = 0.4942 E_impro = 0.0000 E_vdwl = 854.9391 -E_coul = 14558.3211 E_long = -19419.9904 Press = 1623.1034 -Volume = 10863.6497 -SHAKE stats (type/ave/delta) on step 2195000 - 2 1.09004 2.18421e-06 - 4 0.945031 0 - 5 1.00003 8.32986e-06 - 6 109.47 0.000846922 ----------------- Step 2195000 ----- CPU = 6027.7908 (sec) ---------------- -TotEng = -3393.0494 KinEng = 614.8565 Temp = 283.8600 -PotEng = -4007.9059 E_bond = 0.6438 E_angle = 1.5181 -E_dihed = 0.2169 E_impro = 0.0000 E_vdwl = 751.8726 -E_coul = 14662.2970 E_long = -19424.4543 Press = 182.9735 -Volume = 10590.6621 -SHAKE stats (type/ave/delta) on step 2200000 - 2 1.08991 6.0162e-07 - 4 0.944922 1.77636e-15 - 5 0.999919 5.84173e-06 - 6 109.47 0.0004988 ----------------- Step 2200000 ----- CPU = 6041.5636 (sec) ---------------- -TotEng = -3400.5167 KinEng = 661.4591 Temp = 305.3750 -PotEng = -4061.9759 E_bond = 0.4544 E_angle = 2.0477 -E_dihed = 2.0334 E_impro = 0.0000 E_vdwl = 789.8801 -E_coul = 14568.6746 E_long = -19425.0661 Press = -643.2875 -Volume = 11311.1077 -SHAKE stats (type/ave/delta) on step 2205000 - 2 1.09008 1.67513e-06 - 4 0.945068 0 - 5 1.00007 8.4803e-06 - 6 109.47 0.000661832 ----------------- Step 2205000 ----- CPU = 6055.2360 (sec) ---------------- -TotEng = -3318.8791 KinEng = 662.4533 Temp = 305.8340 -PotEng = -3981.3324 E_bond = 1.2124 E_angle = 2.7928 -E_dihed = 0.0808 E_impro = 0.0000 E_vdwl = 764.8744 -E_coul = 14672.3318 E_long = -19422.6245 Press = 36.4102 -Volume = 11046.9745 -SHAKE stats (type/ave/delta) on step 2210000 - 2 1.08998 2.66576e-06 - 4 0.944986 0 - 5 0.999984 9.75485e-06 - 6 109.47 0.000880181 ----------------- Step 2210000 ----- CPU = 6068.9068 (sec) ---------------- -TotEng = -3360.2168 KinEng = 651.6029 Temp = 300.8247 -PotEng = -4011.8197 E_bond = 0.3337 E_angle = 4.7434 -E_dihed = 1.7074 E_impro = 0.0000 E_vdwl = 777.7904 -E_coul = 14629.3755 E_long = -19425.7701 Press = -393.3669 -Volume = 11263.3783 -SHAKE stats (type/ave/delta) on step 2215000 - 2 1.09001 1.83583e-06 - 4 0.945008 0 - 5 1.00001 5.13106e-06 - 6 109.47 0.000403998 ----------------- Step 2215000 ----- CPU = 6082.6506 (sec) ---------------- -TotEng = -3379.0980 KinEng = 632.2501 Temp = 291.8901 -PotEng = -4011.3480 E_bond = 2.3435 E_angle = 6.2386 -E_dihed = 0.2370 E_impro = 0.0000 E_vdwl = 776.9088 -E_coul = 14628.0905 E_long = -19425.1665 Press = -183.3914 -Volume = 10987.8493 -SHAKE stats (type/ave/delta) on step 2220000 - 2 1.08998 1.81621e-06 - 4 0.944982 0 - 5 0.999983 6.70878e-06 - 6 109.47 0.00055358 ----------------- Step 2220000 ----- CPU = 6096.0588 (sec) ---------------- -TotEng = -3303.0415 KinEng = 644.1238 Temp = 297.3718 -PotEng = -3947.1653 E_bond = 0.3455 E_angle = 5.6606 -E_dihed = 0.1549 E_impro = 0.0000 E_vdwl = 712.0245 -E_coul = 14756.7774 E_long = -19422.1283 Press = -1021.4176 -Volume = 11180.2091 -SHAKE stats (type/ave/delta) on step 2225000 - 2 1.09005 2.16625e-06 - 4 0.945041 0 - 5 1.00004 6.0874e-06 - 6 109.47 0.000516549 ----------------- Step 2225000 ----- CPU = 6109.6250 (sec) ---------------- -TotEng = -3300.2359 KinEng = 679.4806 Temp = 313.6949 -PotEng = -3979.7165 E_bond = 1.3706 E_angle = 3.0381 -E_dihed = 0.3492 E_impro = 0.0000 E_vdwl = 746.7652 -E_coul = 14693.4899 E_long = -19424.7294 Press = -231.1206 -Volume = 11053.0157 -SHAKE stats (type/ave/delta) on step 2230000 - 2 1.09 3.66449e-06 - 4 0.945 0 - 5 1 9.39048e-06 - 6 109.47 0.000973094 ----------------- Step 2230000 ----- CPU = 6123.2123 (sec) ---------------- -TotEng = -3338.6863 KinEng = 634.5077 Temp = 292.9324 -PotEng = -3973.1940 E_bond = 0.1377 E_angle = 8.2802 -E_dihed = 0.5223 E_impro = 0.0000 E_vdwl = 800.5173 -E_coul = 14638.9389 E_long = -19421.5904 Press = 933.1995 -Volume = 10930.5257 -SHAKE stats (type/ave/delta) on step 2235000 - 2 1.08993 1.28457e-06 - 4 0.944943 0 - 5 0.99994 4.35323e-06 - 6 109.47 0.000470914 ----------------- Step 2235000 ----- CPU = 6137.4953 (sec) ---------------- -TotEng = -3340.6287 KinEng = 663.9250 Temp = 306.5134 -PotEng = -4004.5537 E_bond = 0.0151 E_angle = 3.3777 -E_dihed = 1.4890 E_impro = 0.0000 E_vdwl = 797.8547 -E_coul = 14615.9073 E_long = -19423.1974 Press = 847.3900 -Volume = 10821.1007 -SHAKE stats (type/ave/delta) on step 2240000 - 2 1.08992 1.81636e-06 - 4 0.944933 0 - 5 0.99993 1.03503e-05 - 6 109.47 0.000722682 ----------------- Step 2240000 ----- CPU = 6151.5807 (sec) ---------------- -TotEng = -3305.7892 KinEng = 681.3648 Temp = 314.5648 -PotEng = -3987.1540 E_bond = 0.2761 E_angle = 3.2573 -E_dihed = 0.1230 E_impro = 0.0000 E_vdwl = 771.1628 -E_coul = 14661.0308 E_long = -19423.0040 Press = -14.6285 -Volume = 11033.2150 -SHAKE stats (type/ave/delta) on step 2245000 - 2 1.08998 2.09239e-07 - 4 0.94498 0 - 5 0.99998 4.10602e-06 - 6 109.47 0.000322724 ----------------- Step 2245000 ----- CPU = 6165.8616 (sec) ---------------- -TotEng = -3372.3994 KinEng = 643.5128 Temp = 297.0897 -PotEng = -4015.9122 E_bond = 0.1132 E_angle = 2.4021 -E_dihed = 0.2231 E_impro = 0.0000 E_vdwl = 777.6475 -E_coul = 14626.3155 E_long = -19422.6136 Press = 156.8969 -Volume = 10883.5372 -SHAKE stats (type/ave/delta) on step 2250000 - 2 1.08997 2.33053e-06 - 4 0.944971 0 - 5 0.99997 6.66397e-06 - 6 109.47 0.000622309 ----------------- Step 2250000 ----- CPU = 6179.5267 (sec) ---------------- -TotEng = -3355.7044 KinEng = 642.8585 Temp = 296.7876 -PotEng = -3998.5628 E_bond = 0.6322 E_angle = 4.3217 -E_dihed = 0.9525 E_impro = 0.0000 E_vdwl = 756.7983 -E_coul = 14664.7639 E_long = -19426.0315 Press = -416.4700 -Volume = 11107.1144 -SHAKE stats (type/ave/delta) on step 2255000 - 2 1.09016 1.86022e-06 - 4 0.945137 0 - 5 1.00015 6.80466e-06 - 6 109.47 0.00063494 ----------------- Step 2255000 ----- CPU = 6192.0521 (sec) ---------------- -TotEng = -3306.9464 KinEng = 667.5666 Temp = 308.1946 -PotEng = -3974.5130 E_bond = 0.2894 E_angle = 2.9682 -E_dihed = 1.6820 E_impro = 0.0000 E_vdwl = 714.7628 -E_coul = 14729.9036 E_long = -19424.1189 Press = -1023.7275 -Volume = 10997.8615 -SHAKE stats (type/ave/delta) on step 2260000 - 2 1.09004 2.52132e-07 - 4 0.945033 0 - 5 1.00004 3.85156e-06 - 6 109.47 0.000363736 ----------------- Step 2260000 ----- CPU = 6205.0013 (sec) ---------------- -TotEng = -3363.7610 KinEng = 631.9099 Temp = 291.7330 -PotEng = -3995.6709 E_bond = 0.5963 E_angle = 3.2223 -E_dihed = 0.7670 E_impro = 0.0000 E_vdwl = 766.0970 -E_coul = 14659.2944 E_long = -19425.6479 Press = 34.0920 -Volume = 10798.2316 -SHAKE stats (type/ave/delta) on step 2265000 - 2 1.09007 1.14687e-07 - 4 0.945059 0 - 5 1.00006 5.05638e-06 - 6 109.47 0.000408039 ----------------- Step 2265000 ----- CPU = 6217.5767 (sec) ---------------- -TotEng = -3369.3448 KinEng = 654.7563 Temp = 302.2805 -PotEng = -4024.1010 E_bond = 0.6711 E_angle = 1.3884 -E_dihed = 1.3447 E_impro = 0.0000 E_vdwl = 778.4134 -E_coul = 14615.3192 E_long = -19421.2379 Press = -43.6440 -Volume = 10987.3361 -SHAKE stats (type/ave/delta) on step 2270000 - 2 1.09007 2.96883e-07 - 4 0.945062 0 - 5 1.00007 7.00114e-06 - 6 109.47 0.000489238 ----------------- Step 2270000 ----- CPU = 6230.1983 (sec) ---------------- -TotEng = -3355.5828 KinEng = 628.1675 Temp = 290.0053 -PotEng = -3983.7503 E_bond = 0.5582 E_angle = 1.5856 -E_dihed = 0.2598 E_impro = 0.0000 E_vdwl = 748.2077 -E_coul = 14689.0302 E_long = -19423.3917 Press = -70.4261 -Volume = 10929.3171 -SHAKE stats (type/ave/delta) on step 2275000 - 2 1.09006 6.87432e-08 - 4 0.945053 0 - 5 1.00006 3.89467e-06 - 6 109.47 0.000362262 ----------------- Step 2275000 ----- CPU = 6243.3284 (sec) ---------------- -TotEng = -3343.0149 KinEng = 629.4267 Temp = 290.5866 -PotEng = -3972.4416 E_bond = 0.5257 E_angle = 1.6621 -E_dihed = 0.3937 E_impro = 0.0000 E_vdwl = 756.0161 -E_coul = 14690.0295 E_long = -19421.0687 Press = -582.8937 -Volume = 11278.2541 -SHAKE stats (type/ave/delta) on step 2280000 - 2 1.09004 2.93906e-06 - 4 0.945035 0 - 5 1.00004 9.80684e-06 - 6 109.47 0.00109773 ----------------- Step 2280000 ----- CPU = 6257.2659 (sec) ---------------- -TotEng = -3326.5420 KinEng = 675.0631 Temp = 311.6555 -PotEng = -4001.6051 E_bond = 0.1558 E_angle = 2.9093 -E_dihed = 1.3235 E_impro = 0.0000 E_vdwl = 749.3055 -E_coul = 14668.7604 E_long = -19424.0597 Press = -472.8784 -Volume = 11063.7922 -SHAKE stats (type/ave/delta) on step 2285000 - 2 1.08996 4.31075e-07 - 4 0.944964 0 - 5 0.999963 3.71913e-06 - 6 109.47 0.000391825 ----------------- Step 2285000 ----- CPU = 6271.5486 (sec) ---------------- -TotEng = -3379.8340 KinEng = 644.1018 Temp = 297.3616 -PotEng = -4023.9358 E_bond = 0.6843 E_angle = 3.6433 -E_dihed = 0.1172 E_impro = 0.0000 E_vdwl = 747.7692 -E_coul = 14649.1638 E_long = -19425.3136 Press = -120.4478 -Volume = 10730.5314 -SHAKE stats (type/ave/delta) on step 2290000 - 2 1.08996 1.68757e-07 - 4 0.944963 0 - 5 0.999962 4.62741e-06 - 6 109.47 0.000364331 ----------------- Step 2290000 ----- CPU = 6285.8279 (sec) ---------------- -TotEng = -3301.8687 KinEng = 665.1684 Temp = 307.0875 -PotEng = -3967.0371 E_bond = 1.4177 E_angle = 2.9124 -E_dihed = 0.0896 E_impro = 0.0000 E_vdwl = 768.2154 -E_coul = 14684.3607 E_long = -19424.0330 Press = 620.0856 -Volume = 10863.3197 -SHAKE stats (type/ave/delta) on step 2295000 - 2 1.08983 5.46537e-07 - 4 0.944853 1.44329e-15 - 5 0.999846 4.04051e-06 - 6 109.47 0.000406499 ----------------- Step 2295000 ----- CPU = 6299.8274 (sec) ---------------- -TotEng = -3307.0618 KinEng = 646.0868 Temp = 298.2781 -PotEng = -3953.1485 E_bond = 2.9144 E_angle = 2.3558 -E_dihed = 0.7459 E_impro = 0.0000 E_vdwl = 760.4299 -E_coul = 14699.3956 E_long = -19418.9902 Press = -47.9921 -Volume = 10992.9327 -SHAKE stats (type/ave/delta) on step 2300000 - 2 1.08992 1.01465e-06 - 4 0.944929 0 - 5 0.999926 5.81726e-06 - 6 109.47 0.000466267 ----------------- Step 2300000 ----- CPU = 6313.3626 (sec) ---------------- -TotEng = -3387.2696 KinEng = 631.3467 Temp = 291.4730 -PotEng = -4018.6163 E_bond = 1.3437 E_angle = 4.5854 -E_dihed = 0.5194 E_impro = 0.0000 E_vdwl = 808.9370 -E_coul = 14588.2555 E_long = -19422.2574 Press = 804.7067 -Volume = 10826.1252 -SHAKE stats (type/ave/delta) on step 2305000 - 2 1.09001 2.04705e-06 - 4 0.945005 0 - 5 1.00001 6.72377e-06 - 6 109.47 0.000533523 ----------------- Step 2305000 ----- CPU = 6326.9004 (sec) ---------------- -TotEng = -3323.1472 KinEng = 667.9493 Temp = 308.3713 -PotEng = -3991.0965 E_bond = 2.5375 E_angle = 3.0234 -E_dihed = 0.7150 E_impro = 0.0000 E_vdwl = 797.7351 -E_coul = 14631.6176 E_long = -19426.7251 Press = 766.2138 -Volume = 10921.5738 -SHAKE stats (type/ave/delta) on step 2310000 - 2 1.08983 3.11906e-06 - 4 0.944855 0 - 5 0.999848 6.31413e-06 - 6 109.47 0.000726563 ----------------- Step 2310000 ----- CPU = 6340.6506 (sec) ---------------- -TotEng = -3325.3250 KinEng = 661.6710 Temp = 305.4728 -PotEng = -3986.9960 E_bond = 0.4903 E_angle = 5.9643 -E_dihed = 0.1293 E_impro = 0.0000 E_vdwl = 794.8979 -E_coul = 14634.4730 E_long = -19422.9507 Press = 713.5382 -Volume = 10785.9412 -SHAKE stats (type/ave/delta) on step 2315000 - 2 1.09001 2.92776e-06 - 4 0.945013 0 - 5 1.00001 7.34898e-06 - 6 109.47 0.000695686 ----------------- Step 2315000 ----- CPU = 6354.1872 (sec) ---------------- -TotEng = -3403.6128 KinEng = 644.2320 Temp = 297.4218 -PotEng = -4047.8449 E_bond = 0.3735 E_angle = 4.7523 -E_dihed = 0.4777 E_impro = 0.0000 E_vdwl = 769.4480 -E_coul = 14600.9843 E_long = -19423.8807 Press = -429.1274 -Volume = 10913.6254 -SHAKE stats (type/ave/delta) on step 2320000 - 2 1.09001 1.8202e-06 + 5 1.00002 6.40943e-06 + 6 109.47 0.00058672 +---------------- Step 45000 ----- CPU = 145.9834 (sec) ---------------- +TotEng = -3340.3859 KinEng = 652.0009 Temp = 301.0084 +PotEng = -3992.3869 E_bond = 1.2376 E_angle = 2.8734 +E_dihed = 0.1264 E_impro = 0.0000 E_vdwl = 754.6586 +E_coul = 14761.1078 E_long = -19512.3907 Press = -73.9869 +Volume = 10785.6085 +SHAKE stats (type/ave/delta) on step 50000 + 2 1.09001 8.84108e-07 4 0.945007 0 - 5 1.00001 8.60048e-06 - 6 109.47 0.000683098 ----------------- Step 2320000 ----- CPU = 6367.9904 (sec) ---------------- -TotEng = -3240.0903 KinEng = 686.0779 Temp = 316.7407 -PotEng = -3926.1682 E_bond = 1.3736 E_angle = 3.1225 -E_dihed = 0.4038 E_impro = 0.0000 E_vdwl = 734.8587 -E_coul = 14757.0747 E_long = -19423.0016 Press = 190.2228 -Volume = 10803.7291 -SHAKE stats (type/ave/delta) on step 2325000 - 2 1.09011 1.20077e-06 - 4 0.945096 0 - 5 1.0001 4.50716e-06 - 6 109.47 0.000427959 ----------------- Step 2325000 ----- CPU = 6381.6518 (sec) ---------------- -TotEng = -3361.6412 KinEng = 637.6422 Temp = 294.3795 -PotEng = -3999.2834 E_bond = 0.9764 E_angle = 2.2120 -E_dihed = 0.6402 E_impro = 0.0000 E_vdwl = 762.5651 -E_coul = 14655.4489 E_long = -19421.1260 Press = -189.4967 -Volume = 11066.7636 -SHAKE stats (type/ave/delta) on step 2330000 - 2 1.09004 1.11284e-07 - 4 0.945039 0 - 5 1.00004 4.58416e-06 - 6 109.47 0.000441207 ----------------- Step 2330000 ----- CPU = 6395.2761 (sec) ---------------- -TotEng = -3308.9639 KinEng = 669.7528 Temp = 309.2039 -PotEng = -3978.7166 E_bond = 0.6054 E_angle = 4.6174 -E_dihed = 0.6080 E_impro = 0.0000 E_vdwl = 795.7009 -E_coul = 14644.4470 E_long = -19424.6954 Press = 488.0523 -Volume = 11030.4163 -SHAKE stats (type/ave/delta) on step 2335000 - 2 1.08993 9.75781e-07 - 4 0.944938 0 - 5 0.999936 6.143e-06 - 6 109.47 0.00059359 ----------------- Step 2335000 ----- CPU = 6408.9956 (sec) ---------------- -TotEng = -3413.5676 KinEng = 641.0959 Temp = 295.9739 -PotEng = -4054.6635 E_bond = 0.4929 E_angle = 3.3752 -E_dihed = 1.5544 E_impro = 0.0000 E_vdwl = 773.5611 -E_coul = 14589.9714 E_long = -19423.6184 Press = -25.0754 -Volume = 10695.7521 -SHAKE stats (type/ave/delta) on step 2340000 - 2 1.09 3.30094e-07 - 4 0.945 0 - 5 1 4.35721e-06 - 6 109.47 0.000361972 ----------------- Step 2340000 ----- CPU = 6422.9631 (sec) ---------------- -TotEng = -3364.4098 KinEng = 671.8632 Temp = 310.1782 -PotEng = -4036.2730 E_bond = 0.2822 E_angle = 6.4556 -E_dihed = 0.8645 E_impro = 0.0000 E_vdwl = 749.4501 -E_coul = 14627.9698 E_long = -19421.2951 Press = -802.7284 -Volume = 10993.4136 -SHAKE stats (type/ave/delta) on step 2345000 - 2 1.08993 1.19969e-06 + 5 1.00001 6.02348e-06 + 6 109.47 0.000473291 +---------------- Step 50000 ----- CPU = 163.1848 (sec) ---------------- +TotEng = -3328.9077 KinEng = 655.4982 Temp = 302.6230 +PotEng = -3984.4059 E_bond = 0.9214 E_angle = 5.8033 +E_dihed = 0.1574 E_impro = 0.0000 E_vdwl = 819.8576 +E_coul = 14702.3622 E_long = -19513.5077 Press = 1438.4696 +Volume = 10885.5741 +SHAKE stats (type/ave/delta) on step 55000 + 2 1.08997 2.96419e-06 + 4 0.944975 0 + 5 0.999973 5.95482e-06 + 6 109.47 0.000621854 +---------------- Step 55000 ----- CPU = 180.4265 (sec) ---------------- +TotEng = -3378.2283 KinEng = 663.0962 Temp = 306.1308 +PotEng = -4041.3244 E_bond = 0.4524 E_angle = 0.8487 +E_dihed = 0.4312 E_impro = 0.0000 E_vdwl = 753.6032 +E_coul = 14715.6582 E_long = -19512.3180 Press = -530.5626 +Volume = 10851.4543 +SHAKE stats (type/ave/delta) on step 60000 + 2 1.0899 8.72362e-07 + 4 0.944911 0 + 5 0.999907 3.77517e-06 + 6 109.47 0.000384255 +---------------- Step 60000 ----- CPU = 197.6162 (sec) ---------------- +TotEng = -3383.4320 KinEng = 652.8343 Temp = 301.3932 +PotEng = -4036.2664 E_bond = 0.8477 E_angle = 4.2891 +E_dihed = 0.2475 E_impro = 0.0000 E_vdwl = 796.4487 +E_coul = 14674.7215 E_long = -19512.8208 Press = 249.3436 +Volume = 10968.1202 +SHAKE stats (type/ave/delta) on step 65000 + 2 1.08989 3.59017e-06 + 4 0.944904 0 + 5 0.999896 9.65934e-06 + 6 109.47 0.000982048 +---------------- Step 65000 ----- CPU = 215.0092 (sec) ---------------- +TotEng = -3371.3817 KinEng = 638.9704 Temp = 294.9927 +PotEng = -4010.3521 E_bond = 0.5107 E_angle = 2.9775 +E_dihed = 0.4888 E_impro = 0.0000 E_vdwl = 783.6030 +E_coul = 14712.0976 E_long = -19510.0297 Press = 176.2623 +Volume = 11031.5386 +SHAKE stats (type/ave/delta) on step 70000 + 2 1.08993 6.01376e-07 + 4 0.944935 0 + 5 0.999932 3.83762e-06 + 6 109.47 0.000456032 +---------------- Step 70000 ----- CPU = 232.2865 (sec) ---------------- +TotEng = -3431.4339 KinEng = 639.5764 Temp = 295.2724 +PotEng = -4071.0103 E_bond = 0.4670 E_angle = 4.7290 +E_dihed = 0.2452 E_impro = 0.0000 E_vdwl = 776.1376 +E_coul = 14660.0248 E_long = -19512.6139 Press = -210.5534 +Volume = 10912.7477 +SHAKE stats (type/ave/delta) on step 75000 + 2 1.08989 6.11709e-07 + 4 0.944901 0 + 5 0.999896 3.89425e-06 + 6 109.47 0.000438982 +---------------- Step 75000 ----- CPU = 249.1906 (sec) ---------------- +TotEng = -3400.8257 KinEng = 635.1926 Temp = 293.2486 +PotEng = -4036.0183 E_bond = 0.6852 E_angle = 4.4556 +E_dihed = 1.3601 E_impro = 0.0000 E_vdwl = 787.5797 +E_coul = 14682.8947 E_long = -19512.9936 Press = 97.7090 +Volume = 11096.5196 +SHAKE stats (type/ave/delta) on step 80000 + 2 1.09016 4.7194e-06 + 4 0.945139 0 + 5 1.00015 8.41451e-06 + 6 109.47 0.000796936 +---------------- Step 80000 ----- CPU = 266.1977 (sec) ---------------- +TotEng = -3353.2894 KinEng = 646.5855 Temp = 298.5083 +PotEng = -3999.8748 E_bond = 1.9573 E_angle = 4.2704 +E_dihed = 1.2505 E_impro = 0.0000 E_vdwl = 720.1205 +E_coul = 14783.4796 E_long = -19510.9531 Press = -932.9852 +Volume = 10962.8642 +SHAKE stats (type/ave/delta) on step 85000 + 2 1.08993 6.70224e-07 4 0.944942 0 - 5 0.999941 7.92027e-06 - 6 109.47 0.000549325 ----------------- Step 2345000 ----- CPU = 6437.1077 (sec) ---------------- -TotEng = -3319.7174 KinEng = 653.4654 Temp = 301.6846 -PotEng = -3973.1829 E_bond = 0.9284 E_angle = 4.2202 -E_dihed = 0.5950 E_impro = 0.0000 E_vdwl = 749.8403 -E_coul = 14690.6036 E_long = -19419.3704 Press = -92.6223 -Volume = 10979.4597 -SHAKE stats (type/ave/delta) on step 2350000 - 2 1.08999 6.8909e-07 - 4 0.94499 0 - 5 0.99999 4.89606e-06 - 6 109.47 0.000376926 ----------------- Step 2350000 ----- CPU = 6451.5575 (sec) ---------------- -TotEng = -3248.8442 KinEng = 658.3353 Temp = 303.9328 -PotEng = -3907.1796 E_bond = 0.2287 E_angle = 5.6228 -E_dihed = 0.6472 E_impro = 0.0000 E_vdwl = 748.5963 -E_coul = 14761.6680 E_long = -19423.9426 Press = 27.7943 -Volume = 11051.9488 -SHAKE stats (type/ave/delta) on step 2355000 - 2 1.09006 5.99338e-07 - 4 0.945056 0 - 5 1.00006 5.88853e-06 - 6 109.47 0.000509908 ----------------- Step 2355000 ----- CPU = 6465.2971 (sec) ---------------- -TotEng = -3265.2959 KinEng = 672.1470 Temp = 310.3092 -PotEng = -3937.4428 E_bond = 1.6704 E_angle = 12.0395 -E_dihed = 0.6126 E_impro = 0.0000 E_vdwl = 800.4385 -E_coul = 14668.1070 E_long = -19420.3109 Press = 1073.1204 -Volume = 10813.9219 -SHAKE stats (type/ave/delta) on step 2360000 - 2 1.09005 3.29546e-06 - 4 0.94504 0 - 5 1.00004 6.58375e-06 - 6 109.47 0.000676429 ----------------- Step 2360000 ----- CPU = 6479.5343 (sec) ---------------- -TotEng = -3383.9113 KinEng = 630.3345 Temp = 291.0057 -PotEng = -4014.2458 E_bond = 0.9669 E_angle = 6.0123 -E_dihed = 1.3393 E_impro = 0.0000 E_vdwl = 763.3326 -E_coul = 14638.0652 E_long = -19423.9622 Press = -565.4724 -Volume = 11014.7685 -SHAKE stats (type/ave/delta) on step 2365000 - 2 1.09004 7.15959e-06 - 4 0.945037 0 - 5 1.00004 1.38003e-05 - 6 109.47 0.00132636 ----------------- Step 2365000 ----- CPU = 6493.6315 (sec) ---------------- -TotEng = -3343.8817 KinEng = 668.3997 Temp = 308.5793 -PotEng = -4012.2815 E_bond = 0.5309 E_angle = 3.5429 -E_dihed = 0.1053 E_impro = 0.0000 E_vdwl = 815.2020 -E_coul = 14591.4454 E_long = -19423.1079 Press = 1274.6307 -Volume = 10753.5980 -SHAKE stats (type/ave/delta) on step 2370000 - 2 1.08995 7.22025e-07 - 4 0.94496 0 - 5 0.999958 4.46522e-06 - 6 109.47 0.000423174 ----------------- Step 2370000 ----- CPU = 6507.6792 (sec) ---------------- -TotEng = -3402.2407 KinEng = 650.6366 Temp = 300.3786 -PotEng = -4052.8773 E_bond = 0.3623 E_angle = 4.7182 -E_dihed = 0.4689 E_impro = 0.0000 E_vdwl = 754.4029 -E_coul = 14612.5865 E_long = -19425.4161 Press = -143.8644 -Volume = 10703.1364 -SHAKE stats (type/ave/delta) on step 2375000 - 2 1.09005 3.42834e-07 - 4 0.945041 0 - 5 1.00004 3.94918e-06 - 6 109.47 0.000377761 ----------------- Step 2375000 ----- CPU = 6521.9598 (sec) ---------------- -TotEng = -3352.5621 KinEng = 682.9705 Temp = 315.3061 -PotEng = -4035.5326 E_bond = 1.2683 E_angle = 4.5388 -E_dihed = 0.2481 E_impro = 0.0000 E_vdwl = 780.8982 -E_coul = 14603.8895 E_long = -19426.3755 Press = 133.5115 -Volume = 10863.5178 -SHAKE stats (type/ave/delta) on step 2380000 - 2 1.09005 8.7821e-07 - 4 0.945046 0 - 5 1.00005 4.49839e-06 - 6 109.47 0.000374043 ----------------- Step 2380000 ----- CPU = 6535.3114 (sec) ---------------- -TotEng = -3415.4615 KinEng = 634.6268 Temp = 292.9874 -PotEng = -4050.0884 E_bond = 1.6237 E_angle = 4.8731 -E_dihed = 0.5768 E_impro = 0.0000 E_vdwl = 852.3755 -E_coul = 14514.0113 E_long = -19423.5489 Press = 1390.4032 -Volume = 10681.3968 -SHAKE stats (type/ave/delta) on step 2385000 - 2 1.08987 8.01185e-07 - 4 0.944892 0 - 5 0.999886 4.43498e-06 - 6 109.47 0.000372548 ----------------- Step 2385000 ----- CPU = 6548.6373 (sec) ---------------- -TotEng = -3362.1326 KinEng = 641.0151 Temp = 295.9366 -PotEng = -4003.1477 E_bond = 0.7477 E_angle = 2.2048 -E_dihed = 0.4838 E_impro = 0.0000 E_vdwl = 744.0323 -E_coul = 14672.6484 E_long = -19423.2647 Press = -173.3037 -Volume = 10737.0154 -SHAKE stats (type/ave/delta) on step 2390000 - 2 1.08998 3.01261e-06 - 4 0.944983 0 - 5 0.999983 6.84358e-06 - 6 109.47 0.000615977 ----------------- Step 2390000 ----- CPU = 6561.5002 (sec) ---------------- -TotEng = -3302.5056 KinEng = 653.8627 Temp = 301.8680 -PotEng = -3956.3683 E_bond = 0.0098 E_angle = 3.5470 -E_dihed = 0.7177 E_impro = 0.0000 E_vdwl = 731.2423 -E_coul = 14730.1540 E_long = -19422.0390 Press = -546.2636 -Volume = 11235.3671 -SHAKE stats (type/ave/delta) on step 2395000 - 2 1.08998 1.33155e-06 - 4 0.944983 1.44329e-15 - 5 0.999984 4.44327e-06 - 6 109.47 0.000506105 ----------------- Step 2395000 ----- CPU = 6574.4867 (sec) ---------------- -TotEng = -3368.5172 KinEng = 641.4416 Temp = 296.1335 -PotEng = -4009.9588 E_bond = 0.4295 E_angle = 4.5963 -E_dihed = 0.1425 E_impro = 0.0000 E_vdwl = 765.9822 -E_coul = 14643.0405 E_long = -19424.1498 Press = -274.7630 -Volume = 11021.5048 -SHAKE stats (type/ave/delta) on step 2400000 - 2 1.08996 1.02019e-06 - 4 0.944964 0 - 5 0.999962 4.80035e-06 - 6 109.47 0.000399291 ----------------- Step 2400000 ----- CPU = 6587.9650 (sec) ---------------- -TotEng = -3328.2863 KinEng = 656.8808 Temp = 303.2613 -PotEng = -3985.1671 E_bond = 0.4449 E_angle = 1.8205 -E_dihed = 0.6118 E_impro = 0.0000 E_vdwl = 789.6982 -E_coul = 14644.6280 E_long = -19422.3705 Press = 624.3920 -Volume = 10937.4396 -SHAKE stats (type/ave/delta) on step 2405000 - 2 1.08995 1.00941e-06 - 4 0.94496 0 - 5 0.999959 3.8285e-06 - 6 109.47 0.000362241 ----------------- Step 2405000 ----- CPU = 6602.0782 (sec) ---------------- -TotEng = -3390.4484 KinEng = 665.6512 Temp = 307.3104 -PotEng = -4056.0996 E_bond = 0.6993 E_angle = 3.2143 -E_dihed = 1.0604 E_impro = 0.0000 E_vdwl = 813.3595 -E_coul = 14552.2708 E_long = -19426.7039 Press = 568.4693 -Volume = 10736.8631 -SHAKE stats (type/ave/delta) on step 2410000 - 2 1.09002 2.18118e-07 - 4 0.945017 0 - 5 1.00002 5.29654e-06 - 6 109.47 0.000485747 ----------------- Step 2410000 ----- CPU = 6616.6834 (sec) ---------------- -TotEng = -3346.6558 KinEng = 643.8068 Temp = 297.2255 -PotEng = -3990.4626 E_bond = 1.9885 E_angle = 5.8473 -E_dihed = 0.7932 E_impro = 0.0000 E_vdwl = 814.1264 -E_coul = 14611.6333 E_long = -19424.8513 Press = 1342.5929 -Volume = 10728.7180 -SHAKE stats (type/ave/delta) on step 2415000 - 2 1.08987 3.60001e-06 - 4 0.944884 0 - 5 0.999878 6.64115e-06 - 6 109.47 0.000691271 ----------------- Step 2415000 ----- CPU = 6631.4297 (sec) ---------------- -TotEng = -3315.4909 KinEng = 666.1382 Temp = 307.5352 -PotEng = -3981.6291 E_bond = 0.5677 E_angle = 5.5353 -E_dihed = 0.2041 E_impro = 0.0000 E_vdwl = 735.3411 -E_coul = 14699.6034 E_long = -19422.8807 Press = -733.6592 -Volume = 11007.1719 -SHAKE stats (type/ave/delta) on step 2420000 - 2 1.0899 8.87213e-06 + 5 0.999939 5.56685e-06 + 6 109.47 0.00040591 +---------------- Step 85000 ----- CPU = 282.8139 (sec) ---------------- +TotEng = -3382.4529 KinEng = 630.1106 Temp = 290.9024 +PotEng = -4012.5635 E_bond = 0.1977 E_angle = 3.7242 +E_dihed = 0.3789 E_impro = 0.0000 E_vdwl = 724.5138 +E_coul = 14768.5916 E_long = -19509.9696 Press = -1443.1402 +Volume = 11185.6646 +SHAKE stats (type/ave/delta) on step 90000 + 2 1.09006 2.06574e-06 + 4 0.945058 0 + 5 1.00006 6.66194e-06 + 6 109.47 0.000609314 +---------------- Step 90000 ----- CPU = 299.3212 (sec) ---------------- +TotEng = -3404.7912 KinEng = 652.9085 Temp = 301.4274 +PotEng = -4057.6997 E_bond = 0.0976 E_angle = 3.6948 +E_dihed = 0.3424 E_impro = 0.0000 E_vdwl = 797.6886 +E_coul = 14652.1613 E_long = -19511.6845 Press = 336.1002 +Volume = 10932.8638 +SHAKE stats (type/ave/delta) on step 95000 + 2 1.09001 4.63326e-07 + 4 0.945007 0 + 5 1.00001 4.53606e-06 + 6 109.47 0.000359815 +---------------- Step 95000 ----- CPU = 316.0690 (sec) ---------------- +TotEng = -3369.7267 KinEng = 628.6288 Temp = 290.2182 +PotEng = -3998.3554 E_bond = 0.0167 E_angle = 2.7403 +E_dihed = 0.0450 E_impro = 0.0000 E_vdwl = 788.2342 +E_coul = 14724.6480 E_long = -19514.0396 Press = 241.0936 +Volume = 11052.1964 +SHAKE stats (type/ave/delta) on step 100000 + 2 1.09013 2.57947e-06 + 4 0.945117 0 + 5 1.00012 6.34093e-06 + 6 109.47 0.000508259 +---------------- Step 100000 ----- CPU = 332.8984 (sec) ---------------- +TotEng = -3373.5686 KinEng = 640.2886 Temp = 295.6012 +PotEng = -4013.8572 E_bond = 0.1762 E_angle = 3.2351 +E_dihed = 1.9328 E_impro = 0.0000 E_vdwl = 738.1254 +E_coul = 14752.5030 E_long = -19509.8298 Press = -819.2435 +Volume = 11000.2126 +SHAKE stats (type/ave/delta) on step 105000 + 2 1.08998 5.04982e-07 + 4 0.944985 0 + 5 0.999985 4.71999e-06 + 6 109.47 0.000385072 +---------------- Step 105000 ----- CPU = 349.7049 (sec) ---------------- +TotEng = -3329.8698 KinEng = 671.5793 Temp = 310.0471 +PotEng = -4001.4491 E_bond = 0.2036 E_angle = 1.7652 +E_dihed = 1.0761 E_impro = 0.0000 E_vdwl = 741.7362 +E_coul = 14764.4901 E_long = -19510.7202 Press = -367.4487 +Volume = 10914.2346 +SHAKE stats (type/ave/delta) on step 110000 + 2 1.09022 7.64171e-06 + 4 0.945194 0 + 5 1.0002 1.50723e-05 + 6 109.47 0.00112379 +---------------- Step 110000 ----- CPU = 366.6443 (sec) ---------------- +TotEng = -3343.6953 KinEng = 684.5343 Temp = 316.0281 +PotEng = -4028.2295 E_bond = 0.2815 E_angle = 5.3275 +E_dihed = 0.2886 E_impro = 0.0000 E_vdwl = 754.6691 +E_coul = 14722.3530 E_long = -19511.1492 Press = -745.4725 +Volume = 10941.4517 +SHAKE stats (type/ave/delta) on step 115000 + 2 1.09004 1.68656e-06 + 4 0.945035 0 + 5 1.00004 9.69742e-06 + 6 109.47 0.000552822 +---------------- Step 115000 ----- CPU = 383.6664 (sec) ---------------- +TotEng = -3284.5221 KinEng = 628.9685 Temp = 290.3751 +PotEng = -3913.4906 E_bond = 0.8680 E_angle = 8.0183 +E_dihed = 1.2967 E_impro = 0.0000 E_vdwl = 717.9661 +E_coul = 14871.1382 E_long = -19512.7779 Press = -871.5790 +Volume = 11262.8944 +SHAKE stats (type/ave/delta) on step 120000 + 2 1.09002 2.51126e-07 + 4 0.945018 0 + 5 1.00002 3.97181e-06 + 6 109.47 0.000372215 +---------------- Step 120000 ----- CPU = 400.7003 (sec) ---------------- +TotEng = -3420.0976 KinEng = 629.6622 Temp = 290.6954 +PotEng = -4049.7598 E_bond = 0.7673 E_angle = 4.0931 +E_dihed = 1.3341 E_impro = 0.0000 E_vdwl = 793.2688 +E_coul = 14661.3432 E_long = -19510.5664 Press = 54.1763 +Volume = 10898.1399 +SHAKE stats (type/ave/delta) on step 125000 + 2 1.08992 1.9666e-06 + 4 0.944933 0 + 5 0.99993 1.14579e-05 + 6 109.47 0.00112649 +---------------- Step 125000 ----- CPU = 417.5921 (sec) ---------------- +TotEng = -3344.8601 KinEng = 664.9613 Temp = 306.9918 +PotEng = -4009.8214 E_bond = 0.2687 E_angle = 3.9016 +E_dihed = 0.3025 E_impro = 0.0000 E_vdwl = 821.2973 +E_coul = 14675.5203 E_long = -19511.1117 Press = 851.1867 +Volume = 11032.9837 +SHAKE stats (type/ave/delta) on step 130000 + 2 1.09 4.31605e-07 + 4 0.944999 0 + 5 1 4.10334e-06 + 6 109.47 0.000360378 +---------------- Step 130000 ----- CPU = 433.2573 (sec) ---------------- +TotEng = -3317.0472 KinEng = 666.8142 Temp = 307.8473 +PotEng = -3983.8613 E_bond = 0.5737 E_angle = 2.2814 +E_dihed = 1.4423 E_impro = 0.0000 E_vdwl = 785.5579 +E_coul = 14737.9620 E_long = -19511.6786 Press = 275.7891 +Volume = 11050.2582 +SHAKE stats (type/ave/delta) on step 135000 + 2 1.08993 1.0324e-07 + 4 0.944938 0 + 5 0.999936 4.00168e-06 + 6 109.47 0.000381482 +---------------- Step 135000 ----- CPU = 448.8157 (sec) ---------------- +TotEng = -3356.9234 KinEng = 639.7787 Temp = 295.3658 +PotEng = -3996.7021 E_bond = 0.1589 E_angle = 3.6455 +E_dihed = 1.5565 E_impro = 0.0000 E_vdwl = 768.0773 +E_coul = 14743.8738 E_long = -19514.0141 Press = 334.2211 +Volume = 10812.5171 +SHAKE stats (type/ave/delta) on step 140000 + 2 1.08996 3.54364e-06 + 4 0.944971 0 + 5 0.999968 8.45291e-06 + 6 109.47 0.000834713 +---------------- Step 140000 ----- CPU = 464.5419 (sec) ---------------- +TotEng = -3417.3886 KinEng = 625.0661 Temp = 288.5735 +PotEng = -4042.4547 E_bond = 0.1323 E_angle = 5.9527 +E_dihed = 0.1083 E_impro = 0.0000 E_vdwl = 833.3873 +E_coul = 14632.6978 E_long = -19514.7331 Press = 638.0896 +Volume = 11001.0612 +SHAKE stats (type/ave/delta) on step 145000 + 2 1.08987 2.52369e-06 + 4 0.944889 0 + 5 0.999883 7.64735e-06 + 6 109.47 0.000540758 +---------------- Step 145000 ----- CPU = 479.4872 (sec) ---------------- +TotEng = -3401.1257 KinEng = 647.8002 Temp = 299.0691 +PotEng = -4048.9260 E_bond = 0.0038 E_angle = 3.9682 +E_dihed = 0.0784 E_impro = 0.0000 E_vdwl = 839.2913 +E_coul = 14619.3126 E_long = -19511.5804 Press = 942.3687 +Volume = 10959.3654 +SHAKE stats (type/ave/delta) on step 150000 + 2 1.09006 5.05664e-06 + 4 0.945052 0 + 5 1.00006 1.293e-05 + 6 109.47 0.0010291 +---------------- Step 150000 ----- CPU = 494.5589 (sec) ---------------- +TotEng = -3355.8660 KinEng = 632.9666 Temp = 292.2209 +PotEng = -3988.8325 E_bond = 1.1202 E_angle = 5.4144 +E_dihed = 0.5518 E_impro = 0.0000 E_vdwl = 768.2961 +E_coul = 14746.7920 E_long = -19511.0070 Press = -213.0377 +Volume = 11016.1851 +SHAKE stats (type/ave/delta) on step 155000 + 2 1.08998 7.34001e-07 + 4 0.944981 0 + 5 0.999981 4.89451e-06 + 6 109.47 0.000459302 +---------------- Step 155000 ----- CPU = 511.6860 (sec) ---------------- +TotEng = -3381.8726 KinEng = 616.5167 Temp = 284.6265 +PotEng = -3998.3894 E_bond = 0.8030 E_angle = 4.3553 +E_dihed = 0.0863 E_impro = 0.0000 E_vdwl = 767.7159 +E_coul = 14739.1812 E_long = -19510.5310 Press = 87.2769 +Volume = 10919.4180 +SHAKE stats (type/ave/delta) on step 160000 + 2 1.08994 3.32403e-06 + 4 0.944948 0 + 5 0.999945 1.50659e-05 + 6 109.47 0.00111724 +---------------- Step 160000 ----- CPU = 528.2212 (sec) ---------------- +TotEng = -3296.9420 KinEng = 696.4698 Temp = 321.5383 +PotEng = -3993.4118 E_bond = 0.7596 E_angle = 4.0995 +E_dihed = 1.7638 E_impro = 0.0000 E_vdwl = 727.1386 +E_coul = 14784.8983 E_long = -19512.0717 Press = -622.7612 +Volume = 10918.5435 +SHAKE stats (type/ave/delta) on step 165000 + 2 1.09017 8.56109e-07 + 4 0.945145 0 + 5 1.00015 8.97022e-06 + 6 109.47 0.000828983 +---------------- Step 165000 ----- CPU = 545.2619 (sec) ---------------- +TotEng = -3353.1062 KinEng = 653.1302 Temp = 301.5298 +PotEng = -4006.2364 E_bond = 0.9080 E_angle = 4.2412 +E_dihed = 0.8002 E_impro = 0.0000 E_vdwl = 773.2348 +E_coul = 14726.0121 E_long = -19511.4327 Press = -221.5327 +Volume = 11089.0012 +SHAKE stats (type/ave/delta) on step 170000 + 2 1.09012 7.76656e-08 + 4 0.9451 0 + 5 1.00011 3.52511e-06 + 6 109.47 0.00035189 +---------------- Step 170000 ----- CPU = 562.4239 (sec) ---------------- +TotEng = -3437.9764 KinEng = 618.9946 Temp = 285.7704 +PotEng = -4056.9710 E_bond = 0.2887 E_angle = 3.1143 +E_dihed = 1.4985 E_impro = 0.0000 E_vdwl = 717.4619 +E_coul = 14731.0049 E_long = -19510.3393 Press = -1613.7841 +Volume = 10949.8432 +SHAKE stats (type/ave/delta) on step 175000 + 2 1.09 3.78958e-06 + 4 0.945002 0 + 5 1 7.0714e-06 + 6 109.47 0.000609983 +---------------- Step 175000 ----- CPU = 579.2729 (sec) ---------------- +TotEng = -3358.8415 KinEng = 664.5103 Temp = 306.7836 +PotEng = -4023.3518 E_bond = 1.7314 E_angle = 4.8238 +E_dihed = 2.6318 E_impro = 0.0000 E_vdwl = 775.2502 +E_coul = 14698.3433 E_long = -19506.1323 Press = -313.4391 +Volume = 11078.6247 +SHAKE stats (type/ave/delta) on step 180000 + 2 1.08995 8.72771e-07 + 4 0.944957 0 + 5 0.999955 6.65685e-06 + 6 109.47 0.000439247 +---------------- Step 180000 ----- CPU = 596.0401 (sec) ---------------- +TotEng = -3333.1916 KinEng = 643.5697 Temp = 297.1160 +PotEng = -3976.7613 E_bond = 1.9385 E_angle = 3.0059 +E_dihed = 1.0222 E_impro = 0.0000 E_vdwl = 771.5606 +E_coul = 14758.8353 E_long = -19513.1237 Press = 55.1479 +Volume = 11197.4867 +SHAKE stats (type/ave/delta) on step 185000 + 2 1.08989 2.0052e-06 + 4 0.944909 0 + 5 0.999904 7.59828e-06 + 6 109.47 0.000628969 +---------------- Step 185000 ----- CPU = 612.9252 (sec) ---------------- +TotEng = -3357.8358 KinEng = 643.1984 Temp = 296.9446 +PotEng = -4001.0342 E_bond = 0.0168 E_angle = 3.6566 +E_dihed = 0.6860 E_impro = 0.0000 E_vdwl = 806.7641 +E_coul = 14698.3534 E_long = -19510.5111 Press = 838.8344 +Volume = 10950.1690 +SHAKE stats (type/ave/delta) on step 190000 + 2 1.08991 9.32209e-07 + 4 0.94492 0 + 5 0.999916 5.60512e-06 + 6 109.47 0.000508052 +---------------- Step 190000 ----- CPU = 629.6683 (sec) ---------------- +TotEng = -3419.1495 KinEng = 612.8269 Temp = 282.9230 +PotEng = -4031.9763 E_bond = 0.3588 E_angle = 3.6487 +E_dihed = 0.2641 E_impro = 0.0000 E_vdwl = 756.5502 +E_coul = 14718.7316 E_long = -19511.5298 Press = -890.2534 +Volume = 11103.7764 +SHAKE stats (type/ave/delta) on step 195000 + 2 1.08991 3.07379e-07 4 0.944918 0 - 5 0.999912 9.48557e-06 - 6 109.47 0.00112953 ----------------- Step 2420000 ----- CPU = 6646.1040 (sec) ---------------- -TotEng = -3314.5590 KinEng = 665.6613 Temp = 307.3150 -PotEng = -3980.2203 E_bond = 0.4376 E_angle = 3.9316 -E_dihed = 1.0586 E_impro = 0.0000 E_vdwl = 708.6212 -E_coul = 14728.6159 E_long = -19422.8852 Press = -982.5112 -Volume = 10907.5629 -SHAKE stats (type/ave/delta) on step 2425000 - 2 1.08995 2.98548e-06 - 4 0.944953 0 - 5 0.999952 1.08285e-05 - 6 109.47 0.000901051 ----------------- Step 2425000 ----- CPU = 6659.8546 (sec) ---------------- -TotEng = -3290.8747 KinEng = 655.8713 Temp = 302.7953 -PotEng = -3946.7460 E_bond = 0.1685 E_angle = 6.3146 -E_dihed = 0.2044 E_impro = 0.0000 E_vdwl = 784.7728 -E_coul = 14685.7170 E_long = -19423.9234 Press = 819.1515 -Volume = 11010.9945 -SHAKE stats (type/ave/delta) on step 2430000 - 2 1.09 2.05953e-06 - 4 0.945001 0 - 5 1 9.45619e-06 - 6 109.47 0.000747006 ----------------- Step 2430000 ----- CPU = 6673.9245 (sec) ---------------- -TotEng = -3394.1807 KinEng = 657.6970 Temp = 303.6382 -PotEng = -4051.8778 E_bond = 0.5266 E_angle = 6.9015 -E_dihed = 2.1283 E_impro = 0.0000 E_vdwl = 810.8986 -E_coul = 14548.9181 E_long = -19421.2510 Press = 297.8319 -Volume = 10974.9943 -SHAKE stats (type/ave/delta) on step 2435000 - 2 1.08988 1.25623e-06 - 4 0.944898 0 - 5 0.999893 5.86155e-06 - 6 109.47 0.00046705 ----------------- Step 2435000 ----- CPU = 6688.0185 (sec) ---------------- -TotEng = -3341.4202 KinEng = 670.4814 Temp = 309.5403 -PotEng = -4011.9017 E_bond = 1.6073 E_angle = 5.7196 -E_dihed = 1.2866 E_impro = 0.0000 E_vdwl = 713.7500 -E_coul = 14690.9439 E_long = -19425.2091 Press = -1382.3209 -Volume = 11006.9211 -SHAKE stats (type/ave/delta) on step 2440000 - 2 1.09009 1.41602e-06 - 4 0.945078 0 - 5 1.00008 4.56267e-06 - 6 109.47 0.000610558 ----------------- Step 2440000 ----- CPU = 6702.0709 (sec) ---------------- -TotEng = -3230.4587 KinEng = 685.2121 Temp = 316.3410 -PotEng = -3915.6708 E_bond = 0.1760 E_angle = 3.3099 -E_dihed = 0.1790 E_impro = 0.0000 E_vdwl = 710.9823 -E_coul = 14795.3486 E_long = -19425.6665 Press = -508.5925 -Volume = 11144.6824 -SHAKE stats (type/ave/delta) on step 2445000 - 2 1.09003 1.69485e-06 - 4 0.945029 0 - 5 1.00003 7.053e-06 - 6 109.47 0.00061847 ----------------- Step 2445000 ----- CPU = 6715.6990 (sec) ---------------- -TotEng = -3361.3104 KinEng = 645.0763 Temp = 297.8116 -PotEng = -4006.3868 E_bond = 0.5290 E_angle = 2.8748 -E_dihed = 0.1315 E_impro = 0.0000 E_vdwl = 794.4595 -E_coul = 14619.7668 E_long = -19424.1484 Press = 444.3685 -Volume = 10890.4868 -SHAKE stats (type/ave/delta) on step 2450000 - 2 1.09012 8.38042e-07 - 4 0.945104 0 - 5 1.00011 5.54423e-06 - 6 109.47 0.00042168 ----------------- Step 2450000 ----- CPU = 6729.2854 (sec) ---------------- -TotEng = -3395.4433 KinEng = 610.4982 Temp = 281.8479 -PotEng = -4005.9415 E_bond = 0.5240 E_angle = 6.2299 -E_dihed = 0.0986 E_impro = 0.0000 E_vdwl = 807.6162 -E_coul = 14603.5988 E_long = -19424.0090 Press = 904.4746 -Volume = 10708.0410 -SHAKE stats (type/ave/delta) on step 2455000 - 2 1.09004 1.45235e-06 - 4 0.945036 0 - 5 1.00004 4.86132e-06 - 6 109.47 0.000592806 ----------------- Step 2455000 ----- CPU = 6743.0130 (sec) ---------------- -TotEng = -3309.9286 KinEng = 629.7923 Temp = 290.7554 -PotEng = -3939.7209 E_bond = 0.4842 E_angle = 4.3962 -E_dihed = 0.1769 E_impro = 0.0000 E_vdwl = 727.2508 -E_coul = 14751.3912 E_long = -19423.4201 Press = -365.6890 -Volume = 10974.8005 -SHAKE stats (type/ave/delta) on step 2460000 - 2 1.09007 2.77296e-07 - 4 0.945059 0 - 5 1.00006 3.83379e-06 - 6 109.47 0.000351101 ----------------- Step 2460000 ----- CPU = 6756.6881 (sec) ---------------- -TotEng = -3308.7409 KinEng = 643.6975 Temp = 297.1750 -PotEng = -3952.4384 E_bond = 0.4737 E_angle = 4.1122 -E_dihed = 0.2493 E_impro = 0.0000 E_vdwl = 770.3448 -E_coul = 14695.5009 E_long = -19423.1192 Press = 583.3914 -Volume = 10841.4128 -SHAKE stats (type/ave/delta) on step 2465000 - 2 1.08992 1.52035e-06 + 5 0.999914 4.13258e-06 + 6 109.47 0.000400219 +---------------- Step 195000 ----- CPU = 646.4967 (sec) ---------------- +TotEng = -3335.5009 KinEng = 675.3413 Temp = 311.7840 +PotEng = -4010.8422 E_bond = 0.0666 E_angle = 5.9266 +E_dihed = 2.0243 E_impro = 0.0000 E_vdwl = 815.0282 +E_coul = 14677.9432 E_long = -19511.8312 Press = 1196.1663 +Volume = 10726.2703 +SHAKE stats (type/ave/delta) on step 200000 + 2 1.08999 3.3115e-06 + 4 0.94499 0 + 5 0.999991 7.32347e-06 + 6 109.47 0.000647549 +---------------- Step 200000 ----- CPU = 663.3624 (sec) ---------------- +TotEng = -3300.6847 KinEng = 668.3190 Temp = 308.5420 +PotEng = -3969.0037 E_bond = 0.4844 E_angle = 5.5956 +E_dihed = 0.7765 E_impro = 0.0000 E_vdwl = 719.7492 +E_coul = 14815.9534 E_long = -19511.5628 Press = -596.0286 +Volume = 10919.5678 +SHAKE stats (type/ave/delta) on step 205000 + 2 1.09 2.81024e-06 + 4 0.944997 0 + 5 1 1.07654e-05 + 6 109.47 0.00121095 +---------------- Step 205000 ----- CPU = 680.3285 (sec) ---------------- +TotEng = -3312.0295 KinEng = 643.5258 Temp = 297.0957 +PotEng = -3955.5553 E_bond = 0.3085 E_angle = 4.3343 +E_dihed = 0.4721 E_impro = 0.0000 E_vdwl = 745.2796 +E_coul = 14808.1889 E_long = -19514.1386 Press = -79.6444 +Volume = 10916.2105 +SHAKE stats (type/ave/delta) on step 210000 + 2 1.09002 3.13349e-06 + 4 0.945019 0 + 5 1.00002 7.03549e-06 + 6 109.47 0.000638552 +---------------- Step 210000 ----- CPU = 697.3880 (sec) ---------------- +TotEng = -3346.1631 KinEng = 641.9804 Temp = 296.3823 +PotEng = -3988.1435 E_bond = 0.6268 E_angle = 3.9551 +E_dihed = 2.6175 E_impro = 0.0000 E_vdwl = 740.1601 +E_coul = 14775.0876 E_long = -19510.5907 Press = -309.3427 +Volume = 10937.2124 +SHAKE stats (type/ave/delta) on step 215000 + 2 1.08992 3.02027e-07 4 0.944927 0 - 5 0.999925 5.44276e-06 - 6 109.47 0.000470902 ----------------- Step 2465000 ----- CPU = 6771.1379 (sec) ---------------- -TotEng = -3383.0179 KinEng = 648.5830 Temp = 299.4305 -PotEng = -4031.6009 E_bond = 0.2230 E_angle = 4.9324 -E_dihed = 1.1486 E_impro = 0.0000 E_vdwl = 749.5942 -E_coul = 14637.4885 E_long = -19424.9876 Press = -801.1406 -Volume = 10963.1029 -SHAKE stats (type/ave/delta) on step 2470000 - 2 1.09003 6.37676e-07 - 4 0.945026 0 - 5 1.00003 4.77564e-06 - 6 109.47 0.000392248 ----------------- Step 2470000 ----- CPU = 6786.2290 (sec) ---------------- -TotEng = -3382.6447 KinEng = 653.4786 Temp = 301.6906 -PotEng = -4036.1233 E_bond = 0.6505 E_angle = 5.1499 -E_dihed = 0.4001 E_impro = 0.0000 E_vdwl = 744.0784 -E_coul = 14637.5871 E_long = -19423.9894 Press = -648.4745 -Volume = 10729.7872 -SHAKE stats (type/ave/delta) on step 2475000 - 2 1.0899 1.496e-06 - 4 0.94491 0 - 5 0.999906 4.02814e-06 - 6 109.47 0.000417309 ----------------- Step 2475000 ----- CPU = 6800.7611 (sec) ---------------- -TotEng = -3396.8588 KinEng = 616.9005 Temp = 284.8037 -PotEng = -4013.7593 E_bond = 2.2160 E_angle = 3.3598 -E_dihed = 0.0233 E_impro = 0.0000 E_vdwl = 748.7115 -E_coul = 14655.3202 E_long = -19423.3901 Press = -479.2047 -Volume = 10857.9403 -SHAKE stats (type/ave/delta) on step 2480000 - 2 1.09006 7.28273e-07 + 5 0.999924 4.92211e-06 + 6 109.47 0.000418437 +---------------- Step 215000 ----- CPU = 714.5373 (sec) ---------------- +TotEng = -3378.9223 KinEng = 618.6503 Temp = 285.6115 +PotEng = -3997.5725 E_bond = 0.3729 E_angle = 5.1600 +E_dihed = 0.1258 E_impro = 0.0000 E_vdwl = 800.6910 +E_coul = 14706.2526 E_long = -19510.1749 Press = 693.5429 +Volume = 11021.7680 +SHAKE stats (type/ave/delta) on step 220000 + 2 1.09003 4.36421e-07 + 4 0.945024 0 + 5 1.00003 5.19759e-06 + 6 109.47 0.000386422 +---------------- Step 220000 ----- CPU = 731.8926 (sec) ---------------- +TotEng = -3289.7780 KinEng = 686.1284 Temp = 316.7640 +PotEng = -3975.9064 E_bond = 0.2292 E_angle = 5.0022 +E_dihed = 1.4067 E_impro = 0.0000 E_vdwl = 730.9466 +E_coul = 14797.9823 E_long = -19511.4735 Press = -666.4237 +Volume = 11160.2184 +SHAKE stats (type/ave/delta) on step 225000 + 2 1.08991 1.71101e-06 + 4 0.94492 0 + 5 0.999916 7.25987e-06 + 6 109.47 0.000558929 +---------------- Step 225000 ----- CPU = 748.9705 (sec) ---------------- +TotEng = -3376.2788 KinEng = 657.2388 Temp = 303.4266 +PotEng = -4033.5177 E_bond = 0.1140 E_angle = 3.0364 +E_dihed = 0.1067 E_impro = 0.0000 E_vdwl = 846.6649 +E_coul = 14628.7095 E_long = -19512.1491 Press = 924.7643 +Volume = 11217.3270 +SHAKE stats (type/ave/delta) on step 230000 + 2 1.08994 2.83312e-07 + 4 0.944948 0 + 5 0.999946 4.97586e-06 + 6 109.47 0.000424647 +---------------- Step 230000 ----- CPU = 766.1984 (sec) ---------------- +TotEng = -3345.5506 KinEng = 668.9781 Temp = 308.8463 +PotEng = -4014.5287 E_bond = 0.1349 E_angle = 2.3630 +E_dihed = 0.1876 E_impro = 0.0000 E_vdwl = 731.2273 +E_coul = 14762.3999 E_long = -19510.8414 Press = -853.7569 +Volume = 10996.8828 +SHAKE stats (type/ave/delta) on step 235000 + 2 1.08994 8.5225e-07 + 4 0.944952 0 + 5 0.99995 8.39018e-06 + 6 109.47 0.00069453 +---------------- Step 235000 ----- CPU = 783.3973 (sec) ---------------- +TotEng = -3318.5746 KinEng = 673.0842 Temp = 310.7419 +PotEng = -3991.6589 E_bond = 1.1039 E_angle = 2.4564 +E_dihed = 0.2128 E_impro = 0.0000 E_vdwl = 721.9958 +E_coul = 14794.5584 E_long = -19511.9861 Press = -992.2632 +Volume = 11104.4920 +SHAKE stats (type/ave/delta) on step 240000 + 2 1.08998 1.90485e-06 + 4 0.944986 0 + 5 0.999986 7.70553e-06 + 6 109.47 0.000763395 +---------------- Step 240000 ----- CPU = 800.3143 (sec) ---------------- +TotEng = -3340.6692 KinEng = 636.8987 Temp = 294.0362 +PotEng = -3977.5680 E_bond = 0.5325 E_angle = 2.7338 +E_dihed = 0.2707 E_impro = 0.0000 E_vdwl = 710.6384 +E_coul = 14821.9437 E_long = -19513.6871 Press = -1078.6760 +Volume = 10935.4366 +SHAKE stats (type/ave/delta) on step 245000 + 2 1.09002 8.28487e-07 + 4 0.945018 0 + 5 1.00002 7.43569e-06 + 6 109.47 0.000672992 +---------------- Step 245000 ----- CPU = 817.8267 (sec) ---------------- +TotEng = -3359.0188 KinEng = 636.5906 Temp = 293.8940 +PotEng = -3995.6094 E_bond = 0.3770 E_angle = 2.4285 +E_dihed = 0.9541 E_impro = 0.0000 E_vdwl = 786.0912 +E_coul = 14723.0241 E_long = -19508.4843 Press = 146.3068 +Volume = 11000.2401 +SHAKE stats (type/ave/delta) on step 250000 + 2 1.09011 7.86841e-07 + 4 0.945097 0 + 5 1.0001 5.99079e-06 + 6 109.47 0.000599695 +---------------- Step 250000 ----- CPU = 834.6626 (sec) ---------------- +TotEng = -3306.1216 KinEng = 654.4601 Temp = 302.1438 +PotEng = -3960.5817 E_bond = 0.0652 E_angle = 2.7902 +E_dihed = 0.5687 E_impro = 0.0000 E_vdwl = 774.4579 +E_coul = 14771.5395 E_long = -19510.0031 Press = 614.4735 +Volume = 11044.7025 +SHAKE stats (type/ave/delta) on step 255000 + 2 1.09 1.98754e-06 + 4 0.945003 0 + 5 1 6.59113e-06 + 6 109.47 0.000661247 +---------------- Step 255000 ----- CPU = 850.2363 (sec) ---------------- +TotEng = -3323.0012 KinEng = 676.7354 Temp = 312.4276 +PotEng = -3999.7367 E_bond = 0.2865 E_angle = 3.0364 +E_dihed = 0.9528 E_impro = 0.0000 E_vdwl = 751.4255 +E_coul = 14755.4340 E_long = -19510.8719 Press = -428.1260 +Volume = 10900.7920 +SHAKE stats (type/ave/delta) on step 260000 + 2 1.09001 1.85913e-06 + 4 0.945007 0 + 5 1.00001 6.45621e-06 + 6 109.47 0.000713545 +---------------- Step 260000 ----- CPU = 866.0390 (sec) ---------------- +TotEng = -3351.2206 KinEng = 640.0097 Temp = 295.4724 +PotEng = -3991.2302 E_bond = 0.4156 E_angle = 5.3551 +E_dihed = 0.3383 E_impro = 0.0000 E_vdwl = 812.2610 +E_coul = 14703.3165 E_long = -19512.9167 Press = 1073.5822 +Volume = 10889.1580 +SHAKE stats (type/ave/delta) on step 265000 + 2 1.09002 2.9274e-06 + 4 0.945018 0 + 5 1.00002 8.46104e-06 + 6 109.47 0.000685486 +---------------- Step 265000 ----- CPU = 881.6759 (sec) ---------------- +TotEng = -3348.9054 KinEng = 657.0725 Temp = 303.3498 +PotEng = -4005.9779 E_bond = 1.0278 E_angle = 4.0307 +E_dihed = 0.6831 E_impro = 0.0000 E_vdwl = 783.0839 +E_coul = 14714.4843 E_long = -19509.2877 Press = 600.5071 +Volume = 10918.2729 +SHAKE stats (type/ave/delta) on step 270000 + 2 1.08999 5.70551e-07 + 4 0.94499 0 + 5 0.999991 4.13334e-06 + 6 109.47 0.000370824 +---------------- Step 270000 ----- CPU = 897.0224 (sec) ---------------- +TotEng = -3323.0789 KinEng = 646.3566 Temp = 298.4026 +PotEng = -3969.4355 E_bond = 0.2554 E_angle = 5.8283 +E_dihed = 0.6522 E_impro = 0.0000 E_vdwl = 748.7898 +E_coul = 14786.0243 E_long = -19510.9854 Press = -195.9490 +Volume = 11046.7120 +SHAKE stats (type/ave/delta) on step 275000 + 2 1.09007 5.2832e-07 + 4 0.945063 0 + 5 1.00007 4.83014e-06 + 6 109.47 0.000376957 +---------------- Step 275000 ----- CPU = 912.7092 (sec) ---------------- +TotEng = -3312.0526 KinEng = 658.1700 Temp = 303.8565 +PotEng = -3970.2226 E_bond = 0.2551 E_angle = 3.5246 +E_dihed = 0.8077 E_impro = 0.0000 E_vdwl = 785.6046 +E_coul = 14750.8115 E_long = -19511.2261 Press = 671.2462 +Volume = 11078.5899 +SHAKE stats (type/ave/delta) on step 280000 + 2 1.09006 3.10544e-06 + 4 0.945055 0 + 5 1.00006 1.08457e-05 + 6 109.47 0.000868875 +---------------- Step 280000 ----- CPU = 929.4502 (sec) ---------------- +TotEng = -3398.2937 KinEng = 609.1173 Temp = 281.2104 +PotEng = -4007.4110 E_bond = 0.3429 E_angle = 2.3868 +E_dihed = 0.2113 E_impro = 0.0000 E_vdwl = 820.6517 +E_coul = 14678.6638 E_long = -19509.6675 Press = 930.0138 +Volume = 10974.0804 +SHAKE stats (type/ave/delta) on step 285000 + 2 1.08987 2.6457e-06 + 4 0.944883 0 + 5 0.999878 8.03661e-06 + 6 109.47 0.000695007 +---------------- Step 285000 ----- CPU = 946.3440 (sec) ---------------- +TotEng = -3384.3120 KinEng = 651.3564 Temp = 300.7109 +PotEng = -4035.6684 E_bond = 0.1865 E_angle = 1.6615 +E_dihed = 0.5115 E_impro = 0.0000 E_vdwl = 736.9026 +E_coul = 14736.4632 E_long = -19511.3937 Press = -1034.5370 +Volume = 11022.3972 +SHAKE stats (type/ave/delta) on step 290000 + 2 1.09015 1.14126e-06 + 4 0.945127 0 + 5 1.00014 6.82178e-06 + 6 109.47 0.000698171 +---------------- Step 290000 ----- CPU = 962.8132 (sec) ---------------- +TotEng = -3332.2955 KinEng = 620.4546 Temp = 286.4445 +PotEng = -3952.7500 E_bond = 0.5937 E_angle = 4.1426 +E_dihed = 1.7007 E_impro = 0.0000 E_vdwl = 696.1062 +E_coul = 14855.9956 E_long = -19511.2887 Press = -1236.5855 +Volume = 11062.2758 +SHAKE stats (type/ave/delta) on step 295000 + 2 1.08997 3.67619e-06 + 4 0.944973 0 + 5 0.99997 1.04995e-05 + 6 109.47 0.000965328 +---------------- Step 295000 ----- CPU = 979.6948 (sec) ---------------- +TotEng = -3256.7481 KinEng = 661.4652 Temp = 305.3778 +PotEng = -3918.2132 E_bond = 1.0636 E_angle = 2.4867 +E_dihed = 1.1270 E_impro = 0.0000 E_vdwl = 730.3392 +E_coul = 14859.2909 E_long = -19512.5207 Press = -70.1528 +Volume = 11065.2333 +SHAKE stats (type/ave/delta) on step 300000 + 2 1.08998 8.09089e-07 + 4 0.944979 0 + 5 0.99998 5.70657e-06 + 6 109.47 0.000685174 +---------------- Step 300000 ----- CPU = 996.3067 (sec) ---------------- +TotEng = -3387.7020 KinEng = 635.4179 Temp = 293.3526 +PotEng = -4023.1199 E_bond = 0.2331 E_angle = 4.2294 +E_dihed = 0.3515 E_impro = 0.0000 E_vdwl = 800.0369 +E_coul = 14682.5561 E_long = -19510.5269 Press = 532.8735 +Volume = 10912.2964 +SHAKE stats (type/ave/delta) on step 305000 + 2 1.08994 1.50039e-06 + 4 0.944944 0 + 5 0.999942 4.6946e-06 + 6 109.47 0.000437557 +---------------- Step 305000 ----- CPU = 1013.0146 (sec) ---------------- +TotEng = -3325.7310 KinEng = 637.2271 Temp = 294.1878 +PotEng = -3962.9582 E_bond = 0.0255 E_angle = 4.2143 +E_dihed = 1.0860 E_impro = 0.0000 E_vdwl = 768.5151 +E_coul = 14772.2463 E_long = -19509.0454 Press = 274.0375 +Volume = 11012.2435 +SHAKE stats (type/ave/delta) on step 310000 + 2 1.09 9.51727e-07 + 4 0.944998 0 + 5 1 6.53716e-06 + 6 109.47 0.000653634 +---------------- Step 310000 ----- CPU = 1029.5112 (sec) ---------------- +TotEng = -3316.8573 KinEng = 659.4991 Temp = 304.4701 +PotEng = -3976.3564 E_bond = 0.7672 E_angle = 2.9512 +E_dihed = 0.0267 E_impro = 0.0000 E_vdwl = 736.2826 +E_coul = 14796.3645 E_long = -19512.7487 Press = -242.1177 +Volume = 10785.0379 +SHAKE stats (type/ave/delta) on step 315000 + 2 1.08996 3.65023e-06 + 4 0.944968 0 + 5 0.999967 1.06647e-05 + 6 109.47 0.000911396 +---------------- Step 315000 ----- CPU = 1045.5465 (sec) ---------------- +TotEng = -3405.1390 KinEng = 635.0359 Temp = 293.1762 +PotEng = -4040.1749 E_bond = 0.1821 E_angle = 3.0462 +E_dihed = 0.1545 E_impro = 0.0000 E_vdwl = 807.1509 +E_coul = 14660.8761 E_long = -19511.5847 Press = 668.9048 +Volume = 10867.8484 +SHAKE stats (type/ave/delta) on step 320000 + 2 1.09006 6.72442e-07 + 4 0.945055 0 + 5 1.00006 4.45972e-06 + 6 109.47 0.000437223 +---------------- Step 320000 ----- CPU = 1061.7528 (sec) ---------------- +TotEng = -3397.1039 KinEng = 623.8499 Temp = 288.0120 +PotEng = -4020.9538 E_bond = 0.4950 E_angle = 4.3228 +E_dihed = 0.2769 E_impro = 0.0000 E_vdwl = 750.7171 +E_coul = 14734.2640 E_long = -19511.0298 Press = -559.7701 +Volume = 10985.0244 +SHAKE stats (type/ave/delta) on step 325000 + 2 1.08992 2.70292e-06 + 4 0.944934 0 + 5 0.999931 1.52959e-05 + 6 109.47 0.00125836 +---------------- Step 325000 ----- CPU = 1078.6698 (sec) ---------------- +TotEng = -3308.5200 KinEng = 655.0608 Temp = 302.4211 +PotEng = -3963.5808 E_bond = 0.9290 E_angle = 3.3162 +E_dihed = 0.7250 E_impro = 0.0000 E_vdwl = 793.1479 +E_coul = 14750.3455 E_long = -19512.0443 Press = 682.1301 +Volume = 10992.3907 +SHAKE stats (type/ave/delta) on step 330000 + 2 1.09003 5.08815e-06 + 4 0.945035 0 + 5 1.00003 9.80196e-06 + 6 109.47 0.000961528 +---------------- Step 330000 ----- CPU = 1095.7075 (sec) ---------------- +TotEng = -3337.6762 KinEng = 686.9246 Temp = 317.1316 +PotEng = -4024.6008 E_bond = 0.7107 E_angle = 4.4856 +E_dihed = 0.8150 E_impro = 0.0000 E_vdwl = 777.4744 +E_coul = 14703.6730 E_long = -19511.7594 Press = 65.4497 +Volume = 10951.1988 +SHAKE stats (type/ave/delta) on step 335000 + 2 1.09002 4.75927e-07 + 4 0.945022 0 + 5 1.00002 6.28748e-06 + 6 109.47 0.000406518 +---------------- Step 335000 ----- CPU = 1113.2925 (sec) ---------------- +TotEng = -3349.0671 KinEng = 658.4231 Temp = 303.9734 +PotEng = -4007.4902 E_bond = 0.2111 E_angle = 3.0474 +E_dihed = 0.8635 E_impro = 0.0000 E_vdwl = 762.6000 +E_coul = 14736.4077 E_long = -19510.6199 Press = -170.9823 +Volume = 11015.7734 +SHAKE stats (type/ave/delta) on step 340000 + 2 1.09006 1.54529e-06 + 4 0.945053 0 + 5 1.00006 6.35565e-06 + 6 109.47 0.000585033 +---------------- Step 340000 ----- CPU = 1130.4057 (sec) ---------------- +TotEng = -3320.9854 KinEng = 664.7650 Temp = 306.9012 +PotEng = -3985.7504 E_bond = 1.2952 E_angle = 3.0863 +E_dihed = 0.6531 E_impro = 0.0000 E_vdwl = 751.6328 +E_coul = 14770.7251 E_long = -19513.1428 Press = -150.7061 +Volume = 10888.6457 +SHAKE stats (type/ave/delta) on step 345000 + 2 1.08998 1.25595e-06 + 4 0.944978 0 + 5 0.999978 1.26829e-05 + 6 109.47 0.00101169 +---------------- Step 345000 ----- CPU = 1147.3204 (sec) ---------------- +TotEng = -3369.0750 KinEng = 645.8961 Temp = 298.1900 +PotEng = -4014.9712 E_bond = 0.1772 E_angle = 4.0017 +E_dihed = 0.0749 E_impro = 0.0000 E_vdwl = 807.9206 +E_coul = 14683.1185 E_long = -19510.2641 Press = 898.8896 +Volume = 10796.4514 +SHAKE stats (type/ave/delta) on step 350000 + 2 1.09002 1.25205e-06 + 4 0.945017 0 + 5 1.00002 7.44259e-06 + 6 109.47 0.00082914 +---------------- Step 350000 ----- CPU = 1164.0879 (sec) ---------------- +TotEng = -3361.0942 KinEng = 647.0996 Temp = 298.7457 +PotEng = -4008.1938 E_bond = 0.1787 E_angle = 2.3733 +E_dihed = 0.2034 E_impro = 0.0000 E_vdwl = 742.3224 +E_coul = 14760.2329 E_long = -19513.5045 Press = -567.6537 +Volume = 11028.2807 +SHAKE stats (type/ave/delta) on step 355000 + 2 1.09 1.80629e-07 + 4 0.945 0 + 5 1 4.26634e-06 + 6 109.47 0.000376597 +---------------- Step 355000 ----- CPU = 1181.1096 (sec) ---------------- +TotEng = -3326.4099 KinEng = 627.3566 Temp = 289.6309 +PotEng = -3953.7666 E_bond = 0.4424 E_angle = 2.5909 +E_dihed = 0.2023 E_impro = 0.0000 E_vdwl = 717.9700 +E_coul = 14837.8167 E_long = -19512.7888 Press = -426.5091 +Volume = 10852.4519 +SHAKE stats (type/ave/delta) on step 360000 + 2 1.08985 2.82138e-07 + 4 0.944872 0 + 5 0.999865 4.91514e-06 + 6 109.47 0.000366172 +---------------- Step 360000 ----- CPU = 1197.6848 (sec) ---------------- +TotEng = -3285.9281 KinEng = 676.0248 Temp = 312.0995 +PotEng = -3961.9529 E_bond = 0.0323 E_angle = 4.3240 +E_dihed = 0.3361 E_impro = 0.0000 E_vdwl = 734.3053 +E_coul = 14809.5291 E_long = -19510.4797 Press = -584.8555 +Volume = 11246.5807 +SHAKE stats (type/ave/delta) on step 365000 + 2 1.08993 5.53595e-07 + 4 0.94494 0 + 5 0.999936 4.43332e-06 + 6 109.47 0.000426196 +---------------- Step 365000 ----- CPU = 1214.7114 (sec) ---------------- +TotEng = -3322.3216 KinEng = 634.5359 Temp = 292.9454 +PotEng = -3956.8575 E_bond = 0.6183 E_angle = 1.8394 +E_dihed = 0.0590 E_impro = 0.0000 E_vdwl = 766.0514 +E_coul = 14784.9985 E_long = -19510.4240 Press = 213.2169 +Volume = 11129.3278 +SHAKE stats (type/ave/delta) on step 370000 + 2 1.09001 1.86559e-08 + 4 0.945009 0 + 5 1.00001 3.63256e-06 + 6 109.47 0.000379764 +---------------- Step 370000 ----- CPU = 1231.8970 (sec) ---------------- +TotEng = -3417.2311 KinEng = 623.6989 Temp = 287.9423 +PotEng = -4040.9300 E_bond = 0.9286 E_angle = 3.5169 +E_dihed = 1.0799 E_impro = 0.0000 E_vdwl = 748.8815 +E_coul = 14716.3405 E_long = -19511.6775 Press = -1140.3436 +Volume = 11163.7208 +SHAKE stats (type/ave/delta) on step 375000 + 2 1.09012 5.37509e-06 + 4 0.945099 0 + 5 1.00011 1.5414e-05 + 6 109.47 0.00142692 +---------------- Step 375000 ----- CPU = 1249.0244 (sec) ---------------- +TotEng = -3411.8905 KinEng = 631.8413 Temp = 291.7014 +PotEng = -4043.7318 E_bond = 1.4021 E_angle = 2.6515 +E_dihed = 0.6806 E_impro = 0.0000 E_vdwl = 765.9086 +E_coul = 14693.6104 E_long = -19507.9849 Press = -238.9573 +Volume = 10935.1682 +SHAKE stats (type/ave/delta) on step 380000 + 2 1.09001 1.98723e-06 + 4 0.945012 0 + 5 1.00001 5.77043e-06 + 6 109.47 0.000567456 +---------------- Step 380000 ----- CPU = 1265.0488 (sec) ---------------- +TotEng = -3364.0226 KinEng = 631.3965 Temp = 291.4960 +PotEng = -3995.4190 E_bond = 0.1004 E_angle = 4.7678 +E_dihed = 0.1979 E_impro = 0.0000 E_vdwl = 757.8548 +E_coul = 14754.2878 E_long = -19512.6276 Press = -452.6607 +Volume = 11014.6187 +SHAKE stats (type/ave/delta) on step 385000 + 2 1.09006 5.6377e-07 + 4 0.945053 0 + 5 1.00006 4.21102e-06 + 6 109.47 0.000455656 +---------------- Step 385000 ----- CPU = 1281.0245 (sec) ---------------- +TotEng = -3426.5187 KinEng = 628.0758 Temp = 289.9629 +PotEng = -4054.5944 E_bond = 0.2897 E_angle = 5.7805 +E_dihed = 0.9449 E_impro = 0.0000 E_vdwl = 805.7324 +E_coul = 14645.0303 E_long = -19512.3723 Press = 479.5937 +Volume = 10816.3090 +SHAKE stats (type/ave/delta) on step 390000 + 2 1.09018 1.62122e-06 + 4 0.945156 0 + 5 1.00017 8.02257e-06 + 6 109.47 0.00063293 +---------------- Step 390000 ----- CPU = 1296.9506 (sec) ---------------- +TotEng = -3384.2044 KinEng = 650.0462 Temp = 300.1060 +PotEng = -4034.2506 E_bond = 0.7418 E_angle = 2.2910 +E_dihed = 0.3735 E_impro = 0.0000 E_vdwl = 809.7158 +E_coul = 14663.7319 E_long = -19511.1046 Press = 952.9703 +Volume = 10733.9477 +SHAKE stats (type/ave/delta) on step 395000 + 2 1.08998 1.24892e-06 + 4 0.944987 0 + 5 0.999987 8.4808e-06 + 6 109.47 0.000924938 +---------------- Step 395000 ----- CPU = 1312.9010 (sec) ---------------- +TotEng = -3346.6339 KinEng = 651.5578 Temp = 300.8038 +PotEng = -3998.1916 E_bond = 0.0875 E_angle = 6.1687 +E_dihed = 0.2102 E_impro = 0.0000 E_vdwl = 747.7042 +E_coul = 14762.3674 E_long = -19514.7297 Press = -100.2313 +Volume = 10783.0021 +SHAKE stats (type/ave/delta) on step 400000 + 2 1.08999 1.78232e-06 + 4 0.944986 0 + 5 0.99999 9.31467e-06 + 6 109.47 0.000717249 +---------------- Step 400000 ----- CPU = 1329.5125 (sec) ---------------- +TotEng = -3355.9189 KinEng = 622.1995 Temp = 287.2501 +PotEng = -3978.1184 E_bond = 0.2493 E_angle = 5.5637 +E_dihed = 0.1857 E_impro = 0.0000 E_vdwl = 808.1452 +E_coul = 14718.1421 E_long = -19510.4042 Press = 814.3963 +Volume = 11007.4781 +SHAKE stats (type/ave/delta) on step 405000 + 2 1.08995 7.86173e-07 + 4 0.944956 0 + 5 0.999953 6.1362e-06 + 6 109.47 0.000798528 +---------------- Step 405000 ----- CPU = 1346.9029 (sec) ---------------- +TotEng = -3303.9439 KinEng = 633.6242 Temp = 292.5245 +PotEng = -3937.5682 E_bond = 0.1657 E_angle = 6.2385 +E_dihed = 0.6648 E_impro = 0.0000 E_vdwl = 742.2244 +E_coul = 14821.1811 E_long = -19508.0427 Press = -36.9630 +Volume = 10921.8533 +SHAKE stats (type/ave/delta) on step 410000 + 2 1.09 2.94514e-06 + 4 0.945003 0 + 5 1 1.1498e-05 + 6 109.47 0.000884869 +---------------- Step 410000 ----- CPU = 1364.6592 (sec) ---------------- +TotEng = -3305.8197 KinEng = 676.9038 Temp = 312.5053 +PotEng = -3982.7235 E_bond = 1.2522 E_angle = 1.8813 +E_dihed = 0.9128 E_impro = 0.0000 E_vdwl = 754.1091 +E_coul = 14773.8707 E_long = -19514.7496 Press = -432.6304 +Volume = 11100.0668 +SHAKE stats (type/ave/delta) on step 415000 + 2 1.08999 2.70297e-07 + 4 0.944988 0 + 5 0.999989 5.57754e-06 + 6 109.47 0.000420682 +---------------- Step 415000 ----- CPU = 1381.5084 (sec) ---------------- +TotEng = -3346.5421 KinEng = 646.6656 Temp = 298.5453 +PotEng = -3993.2077 E_bond = 1.2806 E_angle = 4.1547 +E_dihed = 0.5660 E_impro = 0.0000 E_vdwl = 743.4027 +E_coul = 14769.2074 E_long = -19511.8191 Press = -318.9025 +Volume = 10974.4323 +SHAKE stats (type/ave/delta) on step 420000 + 2 1.08988 3.02825e-06 + 4 0.944897 0 + 5 0.999892 1.09295e-05 + 6 109.47 0.000688064 +---------------- Step 420000 ----- CPU = 1398.2366 (sec) ---------------- +TotEng = -3380.8079 KinEng = 644.6699 Temp = 297.6239 +PotEng = -4025.4778 E_bond = 1.0626 E_angle = 1.6351 +E_dihed = 2.0892 E_impro = 0.0000 E_vdwl = 747.3464 +E_coul = 14733.6928 E_long = -19511.3038 Press = -689.0774 +Volume = 10848.4871 +SHAKE stats (type/ave/delta) on step 425000 + 2 1.08992 9.23941e-07 + 4 0.944933 0 + 5 0.99993 3.60045e-06 + 6 109.47 0.000401773 +---------------- Step 425000 ----- CPU = 1415.0939 (sec) ---------------- +TotEng = -3356.9339 KinEng = 646.3137 Temp = 298.3828 +PotEng = -4003.2476 E_bond = 0.6580 E_angle = 4.0783 +E_dihed = 0.6506 E_impro = 0.0000 E_vdwl = 795.9981 +E_coul = 14707.9943 E_long = -19512.6269 Press = 575.6167 +Volume = 10954.0083 +SHAKE stats (type/ave/delta) on step 430000 + 2 1.08992 9.86634e-07 + 4 0.944929 0 + 5 0.999926 6.69255e-06 + 6 109.47 0.000753852 +---------------- Step 430000 ----- CPU = 1432.1677 (sec) ---------------- +TotEng = -3349.2030 KinEng = 642.4892 Temp = 296.6172 +PotEng = -3991.6922 E_bond = 1.0538 E_angle = 4.3189 +E_dihed = 0.5209 E_impro = 0.0000 E_vdwl = 787.5534 +E_coul = 14727.3691 E_long = -19512.5083 Press = 295.1233 +Volume = 11087.1366 +SHAKE stats (type/ave/delta) on step 435000 + 2 1.09005 9.22498e-07 4 0.945048 0 - 5 1.00005 6.97354e-06 - 6 109.47 0.000732675 ----------------- Step 2480000 ----- CPU = 6814.4268 (sec) ---------------- -TotEng = -3328.7333 KinEng = 646.2953 Temp = 298.3743 -PotEng = -3975.0286 E_bond = 2.9549 E_angle = 3.5633 -E_dihed = 0.3895 E_impro = 0.0000 E_vdwl = 781.9285 -E_coul = 14658.6349 E_long = -19422.4997 Press = 554.8637 -Volume = 10950.8006 -SHAKE stats (type/ave/delta) on step 2485000 - 2 1.09003 2.11806e-07 - 4 0.945027 0 - 5 1.00003 3.60205e-06 - 6 109.47 0.000367482 ----------------- Step 2485000 ----- CPU = 6828.2476 (sec) ---------------- -TotEng = -3354.6155 KinEng = 673.9827 Temp = 311.1567 -PotEng = -4028.5982 E_bond = 0.0361 E_angle = 4.3027 -E_dihed = 0.3020 E_impro = 0.0000 E_vdwl = 838.7679 -E_coul = 14552.8280 E_long = -19424.8349 Press = 1210.9086 -Volume = 10946.3653 -SHAKE stats (type/ave/delta) on step 2490000 - 2 1.09005 5.96414e-07 - 4 0.945046 0 - 5 1.00005 5.47831e-06 - 6 109.47 0.000450835 ----------------- Step 2490000 ----- CPU = 6842.2079 (sec) ---------------- -TotEng = -3397.9243 KinEng = 631.6536 Temp = 291.6147 -PotEng = -4029.5779 E_bond = 0.0371 E_angle = 3.3497 -E_dihed = 0.2935 E_impro = 0.0000 E_vdwl = 747.6126 -E_coul = 14640.7369 E_long = -19421.6077 Press = -413.1718 -Volume = 10782.5077 -SHAKE stats (type/ave/delta) on step 2495000 - 2 1.09 2.90146e-07 - 4 0.945004 0 - 5 1 4.25594e-06 - 6 109.47 0.000447014 ----------------- Step 2495000 ----- CPU = 6855.8390 (sec) ---------------- -TotEng = -3288.0275 KinEng = 662.8372 Temp = 306.0112 -PotEng = -3950.8647 E_bond = 0.1038 E_angle = 6.7147 -E_dihed = 1.3297 E_impro = 0.0000 E_vdwl = 728.9306 -E_coul = 14733.4059 E_long = -19421.3494 Press = -1001.7130 -Volume = 11187.4222 -SHAKE stats (type/ave/delta) on step 2500000 - 2 1.08998 3.62677e-07 + 5 1.00005 3.98188e-06 + 6 109.47 0.000378671 +---------------- Step 435000 ----- CPU = 1449.1121 (sec) ---------------- +TotEng = -3387.5863 KinEng = 637.9814 Temp = 294.5360 +PotEng = -4025.5677 E_bond = 0.2168 E_angle = 8.1476 +E_dihed = 0.2343 E_impro = 0.0000 E_vdwl = 796.8648 +E_coul = 14679.7372 E_long = -19510.7684 Press = 144.7863 +Volume = 11016.3614 +SHAKE stats (type/ave/delta) on step 440000 + 2 1.09007 1.92035e-06 + 4 0.94506 0 + 5 1.00006 5.73912e-06 + 6 109.47 0.000541836 +---------------- Step 440000 ----- CPU = 1466.1482 (sec) ---------------- +TotEng = -3325.8165 KinEng = 618.7033 Temp = 285.6360 +PotEng = -3944.5198 E_bond = 0.5013 E_angle = 6.4253 +E_dihed = 0.2615 E_impro = 0.0000 E_vdwl = 688.3450 +E_coul = 14869.7079 E_long = -19509.7608 Press = -1197.6688 +Volume = 10974.6134 +SHAKE stats (type/ave/delta) on step 445000 + 2 1.08999 6.86282e-07 + 4 0.944991 0 + 5 0.999991 4.84326e-06 + 6 109.47 0.000397279 +---------------- Step 445000 ----- CPU = 1483.2151 (sec) ---------------- +TotEng = -3367.5206 KinEng = 646.8274 Temp = 298.6200 +PotEng = -4014.3480 E_bond = 0.0104 E_angle = 3.9921 +E_dihed = 0.2874 E_impro = 0.0000 E_vdwl = 778.9642 +E_coul = 14716.2300 E_long = -19513.8321 Press = -113.8053 +Volume = 11032.1531 +SHAKE stats (type/ave/delta) on step 450000 + 2 1.09007 5.84743e-07 + 4 0.945057 0 + 5 1.00006 5.12926e-06 + 6 109.47 0.00041451 +---------------- Step 450000 ----- CPU = 1499.8680 (sec) ---------------- +TotEng = -3308.7047 KinEng = 638.5332 Temp = 294.7908 +PotEng = -3947.2379 E_bond = 0.8912 E_angle = 5.3794 +E_dihed = 0.3813 E_impro = 0.0000 E_vdwl = 683.7733 +E_coul = 14870.0349 E_long = -19507.6980 Press = -1481.5343 +Volume = 11302.2190 +SHAKE stats (type/ave/delta) on step 455000 + 2 1.09008 4.99408e-07 + 4 0.945072 0 + 5 1.00008 4.52796e-06 + 6 109.47 0.000388855 +---------------- Step 455000 ----- CPU = 1516.4611 (sec) ---------------- +TotEng = -3414.7051 KinEng = 609.0947 Temp = 281.2000 +PotEng = -4023.7998 E_bond = 0.9681 E_angle = 3.2717 +E_dihed = 0.3912 E_impro = 0.0000 E_vdwl = 809.3503 +E_coul = 14673.4449 E_long = -19511.2261 Press = 746.3732 +Volume = 10730.8503 +SHAKE stats (type/ave/delta) on step 460000 + 2 1.08992 2.80942e-06 + 4 0.944927 0 + 5 0.999923 5.28377e-06 + 6 109.47 0.000544064 +---------------- Step 460000 ----- CPU = 1533.3254 (sec) ---------------- +TotEng = -3345.4609 KinEng = 656.3927 Temp = 303.0360 +PotEng = -4001.8536 E_bond = 0.8212 E_angle = 3.8019 +E_dihed = 0.8941 E_impro = 0.0000 E_vdwl = 790.8988 +E_coul = 14713.9520 E_long = -19512.2216 Press = 861.7174 +Volume = 10847.1326 +SHAKE stats (type/ave/delta) on step 465000 + 2 1.08999 1.05813e-06 + 4 0.944993 0 + 5 0.999993 6.25213e-06 + 6 109.47 0.000608488 +---------------- Step 465000 ----- CPU = 1550.0561 (sec) ---------------- +TotEng = -3328.2686 KinEng = 640.1496 Temp = 295.5371 +PotEng = -3968.4182 E_bond = 0.4782 E_angle = 3.3460 +E_dihed = 0.2589 E_impro = 0.0000 E_vdwl = 707.7878 +E_coul = 14831.7890 E_long = -19512.0782 Press = -1018.2552 +Volume = 11050.3223 +SHAKE stats (type/ave/delta) on step 470000 + 2 1.09003 1.48534e-07 + 4 0.945028 0 + 5 1.00003 4.23722e-06 + 6 109.47 0.00036118 +---------------- Step 470000 ----- CPU = 1566.8551 (sec) ---------------- +TotEng = -3296.1367 KinEng = 673.6011 Temp = 310.9806 +PotEng = -3969.7378 E_bond = 1.0053 E_angle = 2.8537 +E_dihed = 0.4296 E_impro = 0.0000 E_vdwl = 756.9904 +E_coul = 14781.7229 E_long = -19512.7396 Press = -161.8494 +Volume = 11108.6487 +SHAKE stats (type/ave/delta) on step 475000 + 2 1.09012 1.55229e-06 + 4 0.945106 0 + 5 1.00011 6.98612e-06 + 6 109.47 0.000497148 +---------------- Step 475000 ----- CPU = 1583.2218 (sec) ---------------- +TotEng = -3336.9927 KinEng = 627.8224 Temp = 289.8460 +PotEng = -3964.8152 E_bond = 1.6183 E_angle = 2.3121 +E_dihed = 0.6167 E_impro = 0.0000 E_vdwl = 747.2181 +E_coul = 14798.1395 E_long = -19514.7198 Press = -136.2480 +Volume = 10983.3310 +SHAKE stats (type/ave/delta) on step 480000 + 2 1.08991 5.88478e-06 + 4 0.944918 0 + 5 0.999914 8.38446e-06 + 6 109.47 0.00121694 +---------------- Step 480000 ----- CPU = 1599.5517 (sec) ---------------- +TotEng = -3351.2976 KinEng = 661.6899 Temp = 305.4815 +PotEng = -4012.9875 E_bond = 0.3624 E_angle = 1.8930 +E_dihed = 0.4770 E_impro = 0.0000 E_vdwl = 833.5632 +E_coul = 14664.3355 E_long = -19513.6185 Press = 1616.1777 +Volume = 10704.6601 +SHAKE stats (type/ave/delta) on step 485000 + 2 1.08987 7.05395e-06 + 4 0.944885 0 + 5 0.999879 6.28554e-06 + 6 109.47 0.000553934 +---------------- Step 485000 ----- CPU = 1615.9816 (sec) ---------------- +TotEng = -3349.9888 KinEng = 646.9462 Temp = 298.6748 +PotEng = -3996.9349 E_bond = 0.1110 E_angle = 2.9480 +E_dihed = 0.5660 E_impro = 0.0000 E_vdwl = 763.7989 +E_coul = 14750.2604 E_long = -19514.6192 Press = 157.0911 +Volume = 10899.4396 +SHAKE stats (type/ave/delta) on step 490000 + 2 1.09002 2.62939e-06 + 4 0.945019 0 + 5 1.00002 1.36769e-05 + 6 109.47 0.00110471 +---------------- Step 490000 ----- CPU = 1632.4308 (sec) ---------------- +TotEng = -3399.9260 KinEng = 634.8831 Temp = 293.1057 +PotEng = -4034.8091 E_bond = 1.9484 E_angle = 5.0128 +E_dihed = 1.3551 E_impro = 0.0000 E_vdwl = 834.4540 +E_coul = 14634.7553 E_long = -19512.3348 Press = 1109.4295 +Volume = 10922.1603 +SHAKE stats (type/ave/delta) on step 495000 + 2 1.09014 2.30345e-06 + 4 0.945119 0 + 5 1.00013 5.64334e-06 + 6 109.47 0.000577606 +---------------- Step 495000 ----- CPU = 1648.9187 (sec) ---------------- +TotEng = -3350.0335 KinEng = 623.8490 Temp = 288.0116 +PotEng = -3973.8825 E_bond = 0.2721 E_angle = 6.5728 +E_dihed = 0.8448 E_impro = 0.0000 E_vdwl = 750.0767 +E_coul = 14777.9160 E_long = -19509.5649 Press = -228.6498 +Volume = 11020.7252 +SHAKE stats (type/ave/delta) on step 500000 + 2 1.09014 1.72575e-06 + 4 0.945126 0 + 5 1.00013 6.12432e-06 + 6 109.47 0.000534046 +---------------- Step 500000 ----- CPU = 1665.5599 (sec) ---------------- +TotEng = -3379.8614 KinEng = 642.4468 Temp = 296.5976 +PotEng = -4022.3082 E_bond = 0.2926 E_angle = 3.0088 +E_dihed = 0.8012 E_impro = 0.0000 E_vdwl = 792.5366 +E_coul = 14693.8792 E_long = -19512.8267 Press = 76.2930 +Volume = 10971.7476 +SHAKE stats (type/ave/delta) on step 505000 + 2 1.08995 1.44989e-06 + 4 0.94496 0 + 5 0.999958 5.10979e-06 + 6 109.47 0.000627294 +---------------- Step 505000 ----- CPU = 1680.7533 (sec) ---------------- +TotEng = -3387.3807 KinEng = 620.8979 Temp = 286.6492 +PotEng = -4008.2786 E_bond = 0.3281 E_angle = 3.6003 +E_dihed = 0.1356 E_impro = 0.0000 E_vdwl = 794.3050 +E_coul = 14704.1304 E_long = -19510.7779 Press = 120.8377 +Volume = 11016.8761 +SHAKE stats (type/ave/delta) on step 510000 + 2 1.09008 7.04274e-06 + 4 0.945065 0 + 5 1.00007 7.29948e-06 + 6 109.47 0.000620622 +---------------- Step 510000 ----- CPU = 1696.0428 (sec) ---------------- +TotEng = -3465.7752 KinEng = 650.5841 Temp = 300.3543 +PotEng = -4116.3593 E_bond = 0.7850 E_angle = 3.5966 +E_dihed = 0.3326 E_impro = 0.0000 E_vdwl = 816.6881 +E_coul = 14575.7190 E_long = -19513.4806 Press = -152.8554 +Volume = 11016.4046 +SHAKE stats (type/ave/delta) on step 515000 + 2 1.08984 2.14495e-06 + 4 0.94486 0 + 5 0.999854 6.97235e-06 + 6 109.47 0.000655629 +---------------- Step 515000 ----- CPU = 1711.8448 (sec) ---------------- +TotEng = -3390.1742 KinEng = 631.0507 Temp = 291.3364 +PotEng = -4021.2248 E_bond = 0.7114 E_angle = 6.0247 +E_dihed = 0.2509 E_impro = 0.0000 E_vdwl = 790.3832 +E_coul = 14695.3747 E_long = -19513.9698 Press = 401.8575 +Volume = 10775.1615 +SHAKE stats (type/ave/delta) on step 520000 + 2 1.08996 7.65966e-07 + 4 0.944964 0 + 5 0.999962 3.87196e-06 + 6 109.47 0.000382465 +---------------- Step 520000 ----- CPU = 1727.1745 (sec) ---------------- +TotEng = -3295.4511 KinEng = 648.3426 Temp = 299.3195 +PotEng = -3943.7936 E_bond = 0.5606 E_angle = 4.3234 +E_dihed = 0.3534 E_impro = 0.0000 E_vdwl = 700.7675 +E_coul = 14861.4205 E_long = -19511.2189 Press = -974.9133 +Volume = 11153.4514 +SHAKE stats (type/ave/delta) on step 525000 + 2 1.08996 8.8107e-06 + 4 0.944967 0 + 5 0.999968 1.10566e-05 + 6 109.47 0.00107087 +---------------- Step 525000 ----- CPU = 1742.5617 (sec) ---------------- +TotEng = -3309.0919 KinEng = 645.2583 Temp = 297.8956 +PotEng = -3954.3502 E_bond = 0.2439 E_angle = 7.1710 +E_dihed = 1.3014 E_impro = 0.0000 E_vdwl = 777.9490 +E_coul = 14767.4205 E_long = -19508.4360 Press = 980.7227 +Volume = 10860.4086 +SHAKE stats (type/ave/delta) on step 530000 + 2 1.09001 9.42784e-07 + 4 0.945012 0 + 5 1.00001 3.86236e-06 + 6 109.47 0.000364723 +---------------- Step 530000 ----- CPU = 1759.4526 (sec) ---------------- +TotEng = -3352.2777 KinEng = 648.3296 Temp = 299.3135 +PotEng = -4000.6072 E_bond = 1.3671 E_angle = 4.2170 +E_dihed = 1.5189 E_impro = 0.0000 E_vdwl = 781.2956 +E_coul = 14722.9995 E_long = -19512.0053 Press = 345.4581 +Volume = 10859.6920 +SHAKE stats (type/ave/delta) on step 535000 + 2 1.09002 2.82223e-07 + 4 0.945013 0 + 5 1.00001 3.97869e-06 + 6 109.47 0.000386516 +---------------- Step 535000 ----- CPU = 1776.0258 (sec) ---------------- +TotEng = -3398.1619 KinEng = 649.1152 Temp = 299.6762 +PotEng = -4047.2772 E_bond = 0.7826 E_angle = 3.6564 +E_dihed = 0.6755 E_impro = 0.0000 E_vdwl = 811.7550 +E_coul = 14648.7207 E_long = -19512.8674 Press = 326.7612 +Volume = 11184.5862 +SHAKE stats (type/ave/delta) on step 540000 + 2 1.08991 1.15242e-06 + 4 0.944922 0 + 5 0.999917 5.98759e-06 + 6 109.47 0.000499452 +---------------- Step 540000 ----- CPU = 1792.7181 (sec) ---------------- +TotEng = -3360.6194 KinEng = 630.9125 Temp = 291.2726 +PotEng = -3991.5320 E_bond = 1.8303 E_angle = 2.6492 +E_dihed = 0.4112 E_impro = 0.0000 E_vdwl = 805.5291 +E_coul = 14707.0897 E_long = -19509.0414 Press = 748.8061 +Volume = 10944.3089 +SHAKE stats (type/ave/delta) on step 545000 + 2 1.09006 1.86512e-06 + 4 0.945051 0 + 5 1.00006 4.85584e-06 + 6 109.47 0.00074338 +---------------- Step 545000 ----- CPU = 1809.4550 (sec) ---------------- +TotEng = -3336.2359 KinEng = 626.9543 Temp = 289.4452 +PotEng = -3963.1902 E_bond = 0.6323 E_angle = 2.9862 +E_dihed = 0.3125 E_impro = 0.0000 E_vdwl = 750.7621 +E_coul = 14794.5179 E_long = -19512.4012 Press = -47.5376 +Volume = 11013.2068 +SHAKE stats (type/ave/delta) on step 550000 + 2 1.08994 2.18159e-06 + 4 0.944949 0 + 5 0.999947 6.26787e-06 + 6 109.47 0.000681568 +---------------- Step 550000 ----- CPU = 1826.2853 (sec) ---------------- +TotEng = -3322.2810 KinEng = 631.5810 Temp = 291.5812 +PotEng = -3953.8620 E_bond = 0.0753 E_angle = 4.9893 +E_dihed = 0.3731 E_impro = 0.0000 E_vdwl = 786.7230 +E_coul = 14763.7673 E_long = -19509.7899 Press = 11.2220 +Volume = 11294.6714 +SHAKE stats (type/ave/delta) on step 555000 + 2 1.09002 1.38027e-07 + 4 0.945015 1.66533e-15 + 5 1.00002 3.85442e-06 + 6 109.47 0.000347532 +---------------- Step 555000 ----- CPU = 1842.8743 (sec) ---------------- +TotEng = -3298.2016 KinEng = 679.4392 Temp = 313.6758 +PotEng = -3977.6408 E_bond = 0.7280 E_angle = 2.8456 +E_dihed = 0.6956 E_impro = 0.0000 E_vdwl = 723.8394 +E_coul = 14804.0404 E_long = -19509.7898 Press = -154.0221 +Volume = 10632.4726 +SHAKE stats (type/ave/delta) on step 560000 + 2 1.09006 8.63682e-08 + 4 0.945054 0 + 5 1.00006 3.72221e-06 + 6 109.47 0.000382442 +---------------- Step 560000 ----- CPU = 1859.6713 (sec) ---------------- +TotEng = -3388.8058 KinEng = 596.8976 Temp = 275.5690 +PotEng = -3985.7035 E_bond = 0.2378 E_angle = 3.3068 +E_dihed = 0.6182 E_impro = 0.0000 E_vdwl = 703.6019 +E_coul = 14816.6649 E_long = -19510.1331 Press = -1120.3412 +Volume = 10905.1748 +SHAKE stats (type/ave/delta) on step 565000 + 2 1.09007 9.01196e-07 + 4 0.945057 0 + 5 1.00006 5.6266e-06 + 6 109.47 0.000442345 +---------------- Step 565000 ----- CPU = 1876.5708 (sec) ---------------- +TotEng = -3293.1093 KinEng = 655.1954 Temp = 302.4832 +PotEng = -3948.3048 E_bond = 0.3335 E_angle = 5.0447 +E_dihed = 0.5775 E_impro = 0.0000 E_vdwl = 712.5188 +E_coul = 14845.5543 E_long = -19512.3335 Press = -1184.1331 +Volume = 11301.1493 +SHAKE stats (type/ave/delta) on step 570000 + 2 1.09 1.60328e-06 + 4 0.944999 0 + 5 0.999999 8.6465e-06 + 6 109.47 0.000854162 +---------------- Step 570000 ----- CPU = 1893.3041 (sec) ---------------- +TotEng = -3289.4864 KinEng = 682.0314 Temp = 314.8726 +PotEng = -3971.5177 E_bond = 0.5907 E_angle = 2.9297 +E_dihed = 0.4350 E_impro = 0.0000 E_vdwl = 755.1681 +E_coul = 14781.2548 E_long = -19511.8962 Press = 51.3913 +Volume = 11040.4377 +SHAKE stats (type/ave/delta) on step 575000 + 2 1.09009 1.67772e-06 + 4 0.945082 0 + 5 1.00009 4.23413e-06 + 6 109.47 0.000507334 +---------------- Step 575000 ----- CPU = 1910.2941 (sec) ---------------- +TotEng = -3390.8658 KinEng = 642.8947 Temp = 296.8044 +PotEng = -4033.7605 E_bond = 1.2138 E_angle = 5.8848 +E_dihed = 1.2302 E_impro = 0.0000 E_vdwl = 799.0931 +E_coul = 14669.1485 E_long = -19510.3309 Press = 757.0579 +Volume = 10739.2278 +SHAKE stats (type/ave/delta) on step 580000 + 2 1.09 1.15274e-06 + 4 0.945002 0 + 5 1 4.91842e-06 + 6 109.47 0.000440754 +---------------- Step 580000 ----- CPU = 1927.4132 (sec) ---------------- +TotEng = -3405.1464 KinEng = 636.1459 Temp = 293.6887 +PotEng = -4041.2923 E_bond = 0.5369 E_angle = 4.9860 +E_dihed = 0.6461 E_impro = 0.0000 E_vdwl = 730.4405 +E_coul = 14731.0256 E_long = -19508.9275 Press = -1425.2107 +Volume = 11149.4207 +SHAKE stats (type/ave/delta) on step 585000 + 2 1.09002 5.89092e-07 + 4 0.945018 0 + 5 1.00002 4.02459e-06 + 6 109.47 0.000404058 +---------------- Step 585000 ----- CPU = 1944.1119 (sec) ---------------- +TotEng = -3389.3734 KinEng = 606.3754 Temp = 279.9446 +PotEng = -3995.7488 E_bond = 0.2748 E_angle = 3.0965 +E_dihed = 1.5121 E_impro = 0.0000 E_vdwl = 786.6295 +E_coul = 14724.9535 E_long = -19512.2153 Press = 206.7507 +Volume = 11127.8278 +SHAKE stats (type/ave/delta) on step 590000 + 2 1.09012 1.16495e-06 + 4 0.945106 0 + 5 1.00011 7.42468e-06 + 6 109.47 0.00059536 +---------------- Step 590000 ----- CPU = 1960.5548 (sec) ---------------- +TotEng = -3308.5757 KinEng = 648.1827 Temp = 299.2457 +PotEng = -3956.7585 E_bond = 1.1371 E_angle = 5.2972 +E_dihed = 0.5491 E_impro = 0.0000 E_vdwl = 757.8299 +E_coul = 14790.4269 E_long = -19511.9987 Press = 72.5632 +Volume = 10906.5269 +SHAKE stats (type/ave/delta) on step 595000 + 2 1.08999 1.34276e-06 + 4 0.944994 0 + 5 0.999992 6.84692e-06 + 6 109.47 0.00070671 +---------------- Step 595000 ----- CPU = 1976.7317 (sec) ---------------- +TotEng = -3318.2997 KinEng = 642.6943 Temp = 296.7119 +PotEng = -3960.9940 E_bond = 0.7637 E_angle = 4.6222 +E_dihed = 0.7457 E_impro = 0.0000 E_vdwl = 756.2850 +E_coul = 14790.3605 E_long = -19513.7711 Press = -229.2713 +Volume = 11022.9089 +SHAKE stats (type/ave/delta) on step 600000 + 2 1.09001 5.4051e-07 + 4 0.945013 0 + 5 1.00001 4.84105e-06 + 6 109.47 0.000457057 +---------------- Step 600000 ----- CPU = 1993.5461 (sec) ---------------- +TotEng = -3381.8875 KinEng = 640.2967 Temp = 295.6050 +PotEng = -4022.1842 E_bond = 0.4901 E_angle = 4.8234 +E_dihed = 2.4721 E_impro = 0.0000 E_vdwl = 747.0620 +E_coul = 14733.1857 E_long = -19510.2175 Press = -804.8711 +Volume = 10994.4991 +SHAKE stats (type/ave/delta) on step 605000 + 2 1.08986 3.38982e-06 + 4 0.944874 0 + 5 0.999869 1.33411e-05 + 6 109.47 0.00131959 +---------------- Step 605000 ----- CPU = 2010.3074 (sec) ---------------- +TotEng = -3372.7448 KinEng = 645.1659 Temp = 297.8529 +PotEng = -4017.9107 E_bond = 0.1815 E_angle = 4.7835 +E_dihed = 0.1086 E_impro = 0.0000 E_vdwl = 720.0435 +E_coul = 14769.3520 E_long = -19512.3797 Press = -1125.4227 +Volume = 10975.7907 +SHAKE stats (type/ave/delta) on step 610000 + 2 1.08991 4.3544e-07 + 4 0.944922 0 + 5 0.999919 3.80426e-06 + 6 109.47 0.000365861 +---------------- Step 610000 ----- CPU = 2026.5838 (sec) ---------------- +TotEng = -3390.2963 KinEng = 657.4091 Temp = 303.5052 +PotEng = -4047.7055 E_bond = 1.0040 E_angle = 4.9449 +E_dihed = 0.3407 E_impro = 0.0000 E_vdwl = 770.6283 +E_coul = 14687.4417 E_long = -19512.0650 Press = -802.9389 +Volume = 11062.5388 +SHAKE stats (type/ave/delta) on step 615000 + 2 1.09006 1.00385e-06 + 4 0.945055 0 + 5 1.00006 5.11953e-06 + 6 109.47 0.000533167 +---------------- Step 615000 ----- CPU = 2043.2249 (sec) ---------------- +TotEng = -3331.3736 KinEng = 661.1101 Temp = 305.2139 +PotEng = -3992.4837 E_bond = 0.1516 E_angle = 7.6810 +E_dihed = 0.7704 E_impro = 0.0000 E_vdwl = 723.8838 +E_coul = 14789.1305 E_long = -19514.1010 Press = -1013.0399 +Volume = 10998.0283 +SHAKE stats (type/ave/delta) on step 620000 + 2 1.09004 8.02663e-07 + 4 0.945033 0 + 5 1.00004 4.96564e-06 + 6 109.47 0.00046422 +---------------- Step 620000 ----- CPU = 2059.3897 (sec) ---------------- +TotEng = -3359.2318 KinEng = 630.9976 Temp = 291.3119 +PotEng = -3990.2294 E_bond = 0.7151 E_angle = 3.0356 +E_dihed = 0.2656 E_impro = 0.0000 E_vdwl = 769.1653 +E_coul = 14748.8092 E_long = -19512.2202 Press = 215.9206 +Volume = 10866.0196 +SHAKE stats (type/ave/delta) on step 625000 + 2 1.09002 4.94435e-07 + 4 0.945021 0 + 5 1.00002 4.63035e-06 + 6 109.47 0.000465526 +---------------- Step 625000 ----- CPU = 2075.3916 (sec) ---------------- +TotEng = -3317.4193 KinEng = 670.7380 Temp = 309.6588 +PotEng = -3988.1573 E_bond = 0.8711 E_angle = 4.0669 +E_dihed = 0.7475 E_impro = 0.0000 E_vdwl = 752.9287 +E_coul = 14763.7218 E_long = -19510.4934 Press = 173.8376 +Volume = 10898.3183 +SHAKE stats (type/ave/delta) on step 630000 + 2 1.08998 5.88532e-07 + 4 0.944979 0 + 5 0.999979 4.42574e-06 + 6 109.47 0.000375057 +---------------- Step 630000 ----- CPU = 2090.6342 (sec) ---------------- +TotEng = -3331.8623 KinEng = 632.2787 Temp = 291.9033 +PotEng = -3964.1411 E_bond = 0.5095 E_angle = 3.2354 +E_dihed = 0.9793 E_impro = 0.0000 E_vdwl = 722.7219 +E_coul = 14817.6266 E_long = -19509.2137 Press = -743.3779 +Volume = 11034.5514 +SHAKE stats (type/ave/delta) on step 635000 + 2 1.09007 1.50891e-06 + 4 0.945062 0 + 5 1.00007 7.35374e-06 + 6 109.47 0.000639975 +---------------- Step 635000 ----- CPU = 2105.8794 (sec) ---------------- +TotEng = -3316.0062 KinEng = 658.6350 Temp = 304.0712 +PotEng = -3974.6412 E_bond = 0.0639 E_angle = 4.4499 +E_dihed = 0.0711 E_impro = 0.0000 E_vdwl = 737.3087 +E_coul = 14793.1050 E_long = -19509.6399 Press = -287.1022 +Volume = 10873.4225 +SHAKE stats (type/ave/delta) on step 640000 + 2 1.09014 1.05858e-06 + 4 0.945122 0 + 5 1.00013 4.55709e-06 + 6 109.47 0.000403816 +---------------- Step 640000 ----- CPU = 2120.9685 (sec) ---------------- +TotEng = -3279.7177 KinEng = 657.0528 Temp = 303.3407 +PotEng = -3936.7705 E_bond = 0.2133 E_angle = 4.3351 +E_dihed = 1.0277 E_impro = 0.0000 E_vdwl = 719.5524 +E_coul = 14850.4088 E_long = -19512.3079 Press = -640.5654 +Volume = 11023.2367 +SHAKE stats (type/ave/delta) on step 645000 + 2 1.08993 1.26886e-06 + 4 0.94494 0 + 5 0.99994 7.19256e-06 + 6 109.47 0.000609348 +---------------- Step 645000 ----- CPU = 2136.6084 (sec) ---------------- +TotEng = -3302.7110 KinEng = 682.8570 Temp = 315.2537 +PotEng = -3985.5679 E_bond = 0.0372 E_angle = 3.7804 +E_dihed = 0.1804 E_impro = 0.0000 E_vdwl = 735.7855 +E_coul = 14783.2915 E_long = -19508.6430 Press = -395.2596 +Volume = 10917.7972 +SHAKE stats (type/ave/delta) on step 650000 + 2 1.08993 4.47463e-06 + 4 0.944939 0 + 5 0.999935 8.46541e-06 + 6 109.47 0.00126777 +---------------- Step 650000 ----- CPU = 2151.8576 (sec) ---------------- +TotEng = -3391.2406 KinEng = 655.9161 Temp = 302.8159 +PotEng = -4047.1567 E_bond = 0.7349 E_angle = 3.5503 +E_dihed = 1.4355 E_impro = 0.0000 E_vdwl = 820.4389 +E_coul = 14639.0967 E_long = -19512.4130 Press = 936.1543 +Volume = 10833.9707 +SHAKE stats (type/ave/delta) on step 655000 + 2 1.08983 1.31745e-06 + 4 0.944851 0 + 5 0.999843 5.00301e-06 + 6 109.47 0.000401618 +---------------- Step 655000 ----- CPU = 2168.3456 (sec) ---------------- +TotEng = -3296.9343 KinEng = 692.4131 Temp = 319.6655 +PotEng = -3989.3474 E_bond = 0.6215 E_angle = 7.0148 +E_dihed = 0.9912 E_impro = 0.0000 E_vdwl = 734.5424 +E_coul = 14779.8423 E_long = -19512.3596 Press = -503.4820 +Volume = 10834.4589 +SHAKE stats (type/ave/delta) on step 660000 + 2 1.09 1.57144e-06 + 4 0.945002 0 + 5 1 1.01156e-05 + 6 109.47 0.000608034 +---------------- Step 660000 ----- CPU = 2185.0189 (sec) ---------------- +TotEng = -3368.0153 KinEng = 654.8490 Temp = 302.3233 +PotEng = -4022.8643 E_bond = 0.0440 E_angle = 5.3146 +E_dihed = 0.2416 E_impro = 0.0000 E_vdwl = 833.8730 +E_coul = 14648.3455 E_long = -19510.6829 Press = 607.4825 +Volume = 11229.7422 +SHAKE stats (type/ave/delta) on step 665000 + 2 1.08993 7.57358e-07 + 4 0.944943 0 + 5 0.999941 3.76452e-06 + 6 109.47 0.000372715 +---------------- Step 665000 ----- CPU = 2202.0030 (sec) ---------------- +TotEng = -3373.5224 KinEng = 642.4949 Temp = 296.6198 +PotEng = -4016.0173 E_bond = 0.1890 E_angle = 4.0993 +E_dihed = 0.9266 E_impro = 0.0000 E_vdwl = 772.2226 +E_coul = 14718.1981 E_long = -19511.6529 Press = -337.9830 +Volume = 11097.7491 +SHAKE stats (type/ave/delta) on step 670000 + 2 1.0899 2.64071e-06 + 4 0.944914 0 + 5 0.999909 6.2131e-06 + 6 109.47 0.000627937 +---------------- Step 670000 ----- CPU = 2219.0427 (sec) ---------------- +TotEng = -3319.0970 KinEng = 635.7548 Temp = 293.5081 +PotEng = -3954.8518 E_bond = 0.1762 E_angle = 5.1062 +E_dihed = 0.1371 E_impro = 0.0000 E_vdwl = 739.7343 +E_coul = 14813.8992 E_long = -19513.9048 Press = -430.7662 +Volume = 11007.3521 +SHAKE stats (type/ave/delta) on step 675000 + 2 1.09003 2.31699e-07 + 4 0.945023 0 + 5 1.00003 3.9079e-06 + 6 109.47 0.000361694 +---------------- Step 675000 ----- CPU = 2236.9299 (sec) ---------------- +TotEng = -3368.0673 KinEng = 649.9940 Temp = 300.0819 +PotEng = -4018.0613 E_bond = 1.3253 E_angle = 3.2472 +E_dihed = 0.2604 E_impro = 0.0000 E_vdwl = 769.8140 +E_coul = 14717.8217 E_long = -19510.5297 Press = -250.2360 +Volume = 10867.3897 +SHAKE stats (type/ave/delta) on step 680000 + 2 1.09 6.52624e-07 + 4 0.945001 0 + 5 1 3.73153e-06 + 6 109.47 0.000338212 +---------------- Step 680000 ----- CPU = 2253.8031 (sec) ---------------- +TotEng = -3337.1203 KinEng = 645.6969 Temp = 298.0981 +PotEng = -3982.8172 E_bond = 0.0021 E_angle = 4.7730 +E_dihed = 0.3170 E_impro = 0.0000 E_vdwl = 793.0648 +E_coul = 14728.1759 E_long = -19509.1500 Press = 714.8781 +Volume = 10889.8077 +SHAKE stats (type/ave/delta) on step 685000 + 2 1.08992 3.9449e-08 + 4 0.944928 0 + 5 0.999925 3.51801e-06 + 6 109.47 0.000347556 +---------------- Step 685000 ----- CPU = 2271.2355 (sec) ---------------- +TotEng = -3340.5763 KinEng = 646.7275 Temp = 298.5738 +PotEng = -3987.3037 E_bond = 0.3741 E_angle = 1.9598 +E_dihed = 0.0250 E_impro = 0.0000 E_vdwl = 763.9155 +E_coul = 14759.2495 E_long = -19512.8277 Press = 85.1101 +Volume = 10862.0226 +SHAKE stats (type/ave/delta) on step 690000 + 2 1.08997 1.41546e-06 + 4 0.944976 0 + 5 0.999977 1.07463e-05 + 6 109.47 0.000909326 +---------------- Step 690000 ----- CPU = 2288.6185 (sec) ---------------- +TotEng = -3328.2494 KinEng = 664.4115 Temp = 306.7380 +PotEng = -3992.6609 E_bond = 1.7411 E_angle = 2.6232 +E_dihed = 1.6178 E_impro = 0.0000 E_vdwl = 721.2357 +E_coul = 14793.4986 E_long = -19513.3773 Press = -821.6515 +Volume = 10974.5990 +SHAKE stats (type/ave/delta) on step 695000 + 2 1.09 9.41634e-07 + 4 0.944999 0 + 5 1 5.1528e-06 + 6 109.47 0.000515286 +---------------- Step 695000 ----- CPU = 2306.1931 (sec) ---------------- +TotEng = -3332.7387 KinEng = 642.3934 Temp = 296.5729 +PotEng = -3975.1321 E_bond = 0.0881 E_angle = 3.5054 +E_dihed = 1.5244 E_impro = 0.0000 E_vdwl = 718.9446 +E_coul = 14813.4511 E_long = -19512.6457 Press = -709.6340 +Volume = 11011.3306 +SHAKE stats (type/ave/delta) on step 700000 + 2 1.09001 1.6043e-06 + 4 0.945008 0 + 5 1.00001 1.47202e-05 + 6 109.47 0.00187717 +---------------- Step 700000 ----- CPU = 2322.8632 (sec) ---------------- +TotEng = -3299.4698 KinEng = 646.2787 Temp = 298.3666 +PotEng = -3945.7485 E_bond = 0.5926 E_angle = 2.1513 +E_dihed = 0.1965 E_impro = 0.0000 E_vdwl = 729.9609 +E_coul = 14833.7119 E_long = -19512.3617 Press = -447.2285 +Volume = 11092.6070 +SHAKE stats (type/ave/delta) on step 705000 + 2 1.09007 1.15759e-07 + 4 0.94506 0 + 5 1.00006 4.68331e-06 + 6 109.47 0.000395489 +---------------- Step 705000 ----- CPU = 2340.6294 (sec) ---------------- +TotEng = -3370.4289 KinEng = 656.0439 Temp = 302.8750 +PotEng = -4026.4728 E_bond = 0.7659 E_angle = 3.8427 +E_dihed = 0.7904 E_impro = 0.0000 E_vdwl = 793.8834 +E_coul = 14686.1890 E_long = -19511.9440 Press = 137.5538 +Volume = 10865.9034 +SHAKE stats (type/ave/delta) on step 710000 + 2 1.09005 9.08465e-07 + 4 0.945047 0 + 5 1.00005 4.5704e-06 + 6 109.47 0.000396592 +---------------- Step 710000 ----- CPU = 2357.8269 (sec) ---------------- +TotEng = -3364.0465 KinEng = 593.1120 Temp = 273.8213 +PotEng = -3957.1586 E_bond = 0.3551 E_angle = 2.5764 +E_dihed = 0.3287 E_impro = 0.0000 E_vdwl = 790.9759 +E_coul = 14761.9445 E_long = -19513.3392 Press = 264.0083 +Volume = 11203.0317 +SHAKE stats (type/ave/delta) on step 715000 + 2 1.08998 6.78621e-07 + 4 0.944978 0 + 5 0.999978 3.94602e-06 + 6 109.47 0.000414975 +---------------- Step 715000 ----- CPU = 2374.8279 (sec) ---------------- +TotEng = -3400.8998 KinEng = 624.4058 Temp = 288.2686 +PotEng = -4025.3056 E_bond = 0.5658 E_angle = 3.6743 +E_dihed = 1.0385 E_impro = 0.0000 E_vdwl = 764.8902 +E_coul = 14717.4841 E_long = -19512.9584 Press = -428.3133 +Volume = 10907.3571 +SHAKE stats (type/ave/delta) on step 720000 + 2 1.09001 1.51298e-06 + 4 0.945009 0 + 5 1.00001 7.22233e-06 + 6 109.47 0.000727019 +---------------- Step 720000 ----- CPU = 2392.0025 (sec) ---------------- +TotEng = -3384.5747 KinEng = 646.4758 Temp = 298.4577 +PotEng = -4031.0504 E_bond = 0.1498 E_angle = 5.0492 +E_dihed = 1.3531 E_impro = 0.0000 E_vdwl = 810.5526 +E_coul = 14664.3841 E_long = -19512.5393 Press = 913.4755 +Volume = 10729.0265 +SHAKE stats (type/ave/delta) on step 725000 + 2 1.09004 1.63793e-07 + 4 0.945033 0 + 5 1.00004 3.92376e-06 + 6 109.47 0.000382857 +---------------- Step 725000 ----- CPU = 2409.6520 (sec) ---------------- +TotEng = -3397.8623 KinEng = 659.0294 Temp = 304.2533 +PotEng = -4056.8917 E_bond = 0.1036 E_angle = 2.6418 +E_dihed = 0.3056 E_impro = 0.0000 E_vdwl = 856.2588 +E_coul = 14596.7363 E_long = -19512.9379 Press = 1250.8007 +Volume = 10933.7686 +SHAKE stats (type/ave/delta) on step 730000 + 2 1.09 6.87713e-08 + 4 0.944996 0 + 5 0.999996 3.37523e-06 + 6 109.47 0.000359369 +---------------- Step 730000 ----- CPU = 2426.6846 (sec) ---------------- +TotEng = -3268.8540 KinEng = 674.3295 Temp = 311.3169 +PotEng = -3943.1835 E_bond = 0.1443 E_angle = 3.2241 +E_dihed = 1.7509 E_impro = 0.0000 E_vdwl = 690.9829 +E_coul = 14873.0196 E_long = -19512.3053 Press = -962.8847 +Volume = 11128.5301 +SHAKE stats (type/ave/delta) on step 735000 + 2 1.09005 8.12586e-07 + 4 0.945048 0 + 5 1.00005 5.98904e-06 + 6 109.47 0.000677708 +---------------- Step 735000 ----- CPU = 2443.5596 (sec) ---------------- +TotEng = -3301.4787 KinEng = 659.7152 Temp = 304.5699 +PotEng = -3961.1939 E_bond = 0.8136 E_angle = 2.9836 +E_dihed = 0.6262 E_impro = 0.0000 E_vdwl = 774.3274 +E_coul = 14768.8976 E_long = -19508.8423 Press = 238.5646 +Volume = 11039.3417 +SHAKE stats (type/ave/delta) on step 740000 + 2 1.08995 1.1374e-06 + 4 0.944959 0 + 5 0.999957 7.40453e-06 + 6 109.47 0.000594286 +---------------- Step 740000 ----- CPU = 2460.5493 (sec) ---------------- +TotEng = -3303.5379 KinEng = 641.0251 Temp = 295.9412 +PotEng = -3944.5630 E_bond = 0.6875 E_angle = 4.9340 +E_dihed = 0.5018 E_impro = 0.0000 E_vdwl = 736.5085 +E_coul = 14824.4866 E_long = -19511.6815 Press = -746.2599 +Volume = 11369.9111 +SHAKE stats (type/ave/delta) on step 745000 + 2 1.08995 1.73178e-06 + 4 0.944954 0 + 5 0.999951 5.87327e-06 + 6 109.47 0.000580155 +---------------- Step 745000 ----- CPU = 2477.8029 (sec) ---------------- +TotEng = -3380.9943 KinEng = 648.6434 Temp = 299.4584 +PotEng = -4029.6376 E_bond = 0.5946 E_angle = 5.8289 +E_dihed = 0.8826 E_impro = 0.0000 E_vdwl = 792.8024 +E_coul = 14684.1589 E_long = -19513.9050 Press = 222.3009 +Volume = 10817.7974 +SHAKE stats (type/ave/delta) on step 750000 + 2 1.09001 1.35671e-06 + 4 0.945014 0 + 5 1.00001 8.03904e-06 + 6 109.47 0.000933044 +---------------- Step 750000 ----- CPU = 2495.0790 (sec) ---------------- +TotEng = -3316.5166 KinEng = 675.7358 Temp = 311.9661 +PotEng = -3992.2525 E_bond = 0.9607 E_angle = 2.4583 +E_dihed = 0.5990 E_impro = 0.0000 E_vdwl = 749.7112 +E_coul = 14766.8939 E_long = -19512.8755 Press = -466.6989 +Volume = 11034.6913 +SHAKE stats (type/ave/delta) on step 755000 + 2 1.09003 3.07666e-06 + 4 0.945026 0 + 5 1.00003 5.21931e-06 + 6 109.47 0.000465758 +---------------- Step 755000 ----- CPU = 2510.8416 (sec) ---------------- +TotEng = -3337.5102 KinEng = 690.7891 Temp = 318.9157 +PotEng = -4028.2993 E_bond = 0.4094 E_angle = 2.5615 +E_dihed = 0.2281 E_impro = 0.0000 E_vdwl = 828.7340 +E_coul = 14650.6008 E_long = -19510.8330 Press = 484.8669 +Volume = 11295.0763 +SHAKE stats (type/ave/delta) on step 760000 + 2 1.09003 1.48053e-06 + 4 0.945022 0 + 5 1.00002 1.0816e-05 + 6 109.47 0.000752112 +---------------- Step 760000 ----- CPU = 2526.4686 (sec) ---------------- +TotEng = -3427.8264 KinEng = 609.8720 Temp = 281.5588 +PotEng = -4037.6984 E_bond = 0.4534 E_angle = 2.5869 +E_dihed = 0.0999 E_impro = 0.0000 E_vdwl = 738.8067 +E_coul = 14733.5477 E_long = -19513.1930 Press = -749.8233 +Volume = 10996.5660 +SHAKE stats (type/ave/delta) on step 765000 + 2 1.0901 1.05674e-06 + 4 0.94509 0 + 5 1.0001 7.41385e-06 + 6 109.47 0.000573533 +---------------- Step 765000 ----- CPU = 2541.8821 (sec) ---------------- +TotEng = -3399.3032 KinEng = 625.3625 Temp = 288.7103 +PotEng = -4024.6657 E_bond = 0.1579 E_angle = 3.4720 +E_dihed = 1.1388 E_impro = 0.0000 E_vdwl = 761.6370 +E_coul = 14719.7538 E_long = -19510.8253 Press = -577.3093 +Volume = 11189.7670 +SHAKE stats (type/ave/delta) on step 770000 + 2 1.08998 9.65989e-07 + 4 0.944979 0 + 5 0.999978 5.46148e-06 + 6 109.47 0.000520313 +---------------- Step 770000 ----- CPU = 2557.2804 (sec) ---------------- +TotEng = -3303.0997 KinEng = 686.8938 Temp = 317.1174 +PotEng = -3989.9935 E_bond = 0.3176 E_angle = 6.0181 +E_dihed = 0.6440 E_impro = 0.0000 E_vdwl = 718.0080 +E_coul = 14797.8705 E_long = -19512.8518 Press = -592.1673 +Volume = 10786.0831 +SHAKE stats (type/ave/delta) on step 775000 + 2 1.08989 4.81468e-07 + 4 0.944905 0 + 5 0.999901 3.99088e-06 + 6 109.47 0.000378314 +---------------- Step 775000 ----- CPU = 2572.9456 (sec) ---------------- +TotEng = -3446.1204 KinEng = 627.2982 Temp = 289.6040 +PotEng = -4073.4187 E_bond = 0.0798 E_angle = 2.6781 +E_dihed = 0.8494 E_impro = 0.0000 E_vdwl = 788.5196 +E_coul = 14648.8185 E_long = -19514.3640 Press = 105.0855 +Volume = 10794.6966 +SHAKE stats (type/ave/delta) on step 780000 + 2 1.09005 5.50779e-07 + 4 0.945043 0 + 5 1.00005 5.61473e-06 + 6 109.47 0.000549909 +---------------- Step 780000 ----- CPU = 2589.6696 (sec) ---------------- +TotEng = -3329.4885 KinEng = 657.3955 Temp = 303.4990 +PotEng = -3986.8840 E_bond = 0.1514 E_angle = 6.2145 +E_dihed = 0.1097 E_impro = 0.0000 E_vdwl = 793.2367 +E_coul = 14726.5894 E_long = -19513.1858 Press = 231.4813 +Volume = 11193.7836 +SHAKE stats (type/ave/delta) on step 785000 + 2 1.08988 1.26505e-06 + 4 0.944899 0 + 5 0.999894 4.59534e-06 + 6 109.47 0.00044268 +---------------- Step 785000 ----- CPU = 2606.5578 (sec) ---------------- +TotEng = -3298.7965 KinEng = 658.2442 Temp = 303.8908 +PotEng = -3957.0407 E_bond = 0.0164 E_angle = 3.1728 +E_dihed = 0.6118 E_impro = 0.0000 E_vdwl = 777.9277 +E_coul = 14772.1874 E_long = -19510.9569 Press = 689.9447 +Volume = 10967.6021 +SHAKE stats (type/ave/delta) on step 790000 + 2 1.08999 3.31294e-07 + 4 0.944995 0 + 5 0.999995 4.17145e-06 + 6 109.47 0.000410847 +---------------- Step 790000 ----- CPU = 2624.7412 (sec) ---------------- +TotEng = -3364.7510 KinEng = 644.9928 Temp = 297.7730 +PotEng = -4009.7438 E_bond = 0.9704 E_angle = 3.4794 +E_dihed = 0.7273 E_impro = 0.0000 E_vdwl = 753.8344 +E_coul = 14740.5586 E_long = -19509.3138 Press = -347.6725 +Volume = 10854.6081 +SHAKE stats (type/ave/delta) on step 795000 + 2 1.08993 3.01532e-07 + 4 0.944941 0 + 5 0.999939 5.72528e-06 + 6 109.47 0.000471864 +---------------- Step 795000 ----- CPU = 2641.6397 (sec) ---------------- +TotEng = -3330.1584 KinEng = 651.5829 Temp = 300.8154 +PotEng = -3981.7412 E_bond = 0.3352 E_angle = 1.3391 +E_dihed = 0.2466 E_impro = 0.0000 E_vdwl = 736.2932 +E_coul = 14790.3160 E_long = -19510.2713 Press = -552.5015 +Volume = 11094.5246 +SHAKE stats (type/ave/delta) on step 800000 + 2 1.09014 1.28871e-06 + 4 0.945121 0 + 5 1.00013 5.46071e-06 + 6 109.47 0.000456658 +---------------- Step 800000 ----- CPU = 2658.7208 (sec) ---------------- +TotEng = -3343.4011 KinEng = 647.5960 Temp = 298.9748 +PotEng = -3990.9972 E_bond = 0.2231 E_angle = 1.8418 +E_dihed = 1.3925 E_impro = 0.0000 E_vdwl = 761.6570 +E_coul = 14752.5780 E_long = -19508.6896 Press = 194.6748 +Volume = 10658.7625 +SHAKE stats (type/ave/delta) on step 805000 + 2 1.08996 8.32091e-08 + 4 0.944965 0 + 5 0.999964 4.26077e-06 + 6 109.47 0.000356195 +---------------- Step 805000 ----- CPU = 2675.8990 (sec) ---------------- +TotEng = -3301.7761 KinEng = 653.3069 Temp = 301.6114 +PotEng = -3955.0830 E_bond = 1.0403 E_angle = 4.0260 +E_dihed = 0.4826 E_impro = 0.0000 E_vdwl = 739.2142 +E_coul = 14810.3421 E_long = -19510.1883 Press = -338.6480 +Volume = 11081.3224 +SHAKE stats (type/ave/delta) on step 810000 + 2 1.08992 7.9878e-07 + 4 0.944929 0 + 5 0.999925 5.73848e-06 + 6 109.47 0.000558535 +---------------- Step 810000 ----- CPU = 2692.9435 (sec) ---------------- +TotEng = -3325.1998 KinEng = 660.6689 Temp = 305.0102 +PotEng = -3985.8687 E_bond = 0.2097 E_angle = 3.9176 +E_dihed = 0.7014 E_impro = 0.0000 E_vdwl = 738.8092 +E_coul = 14783.4794 E_long = -19512.9859 Press = -123.0521 +Volume = 10888.6677 +SHAKE stats (type/ave/delta) on step 815000 + 2 1.09004 1.14559e-06 + 4 0.945034 0 + 5 1.00004 6.16133e-06 + 6 109.47 0.000537153 +---------------- Step 815000 ----- CPU = 2710.0615 (sec) ---------------- +TotEng = -3308.0094 KinEng = 654.8734 Temp = 302.3346 +PotEng = -3962.8827 E_bond = 0.9274 E_angle = 3.5432 +E_dihed = 1.1982 E_impro = 0.0000 E_vdwl = 757.4790 +E_coul = 14784.2952 E_long = -19510.3258 Press = 15.3616 +Volume = 11313.9846 +SHAKE stats (type/ave/delta) on step 820000 + 2 1.09 9.6519e-07 + 4 0.945003 0 + 5 1 9.39541e-06 + 6 109.47 0.000804458 +---------------- Step 820000 ----- CPU = 2727.0870 (sec) ---------------- +TotEng = -3381.4558 KinEng = 631.8358 Temp = 291.6988 +PotEng = -4013.2916 E_bond = 0.5561 E_angle = 2.9797 +E_dihed = 0.3120 E_impro = 0.0000 E_vdwl = 750.1410 +E_coul = 14746.5346 E_long = -19513.8150 Press = -731.1339 +Volume = 11112.6620 +SHAKE stats (type/ave/delta) on step 825000 + 2 1.08997 1.33259e-06 + 4 0.944974 0 + 5 0.999974 8.13997e-06 + 6 109.47 0.000635567 +---------------- Step 825000 ----- CPU = 2743.6752 (sec) ---------------- +TotEng = -3321.3911 KinEng = 637.8557 Temp = 294.4780 +PotEng = -3959.2468 E_bond = 1.5724 E_angle = 4.7031 +E_dihed = 1.8032 E_impro = 0.0000 E_vdwl = 786.5010 +E_coul = 14754.9369 E_long = -19508.7634 Press = 465.6949 +Volume = 10984.1727 +SHAKE stats (type/ave/delta) on step 830000 + 2 1.09004 8.25151e-07 + 4 0.945038 0 + 5 1.00004 5.08278e-06 + 6 109.47 0.000568101 +---------------- Step 830000 ----- CPU = 2760.3540 (sec) ---------------- +TotEng = -3381.8018 KinEng = 636.2063 Temp = 293.7166 +PotEng = -4018.0081 E_bond = 0.2614 E_angle = 2.8888 +E_dihed = 1.4160 E_impro = 0.0000 E_vdwl = 803.3265 +E_coul = 14686.6869 E_long = -19512.5876 Press = 280.2756 +Volume = 11077.8449 +SHAKE stats (type/ave/delta) on step 835000 + 2 1.09009 6.72695e-07 + 4 0.945075 0 + 5 1.00008 3.92523e-06 + 6 109.47 0.000389242 +---------------- Step 835000 ----- CPU = 2777.0722 (sec) ---------------- +TotEng = -3393.7217 KinEng = 607.9322 Temp = 280.6633 +PotEng = -4001.6539 E_bond = 0.1104 E_angle = 4.0519 +E_dihed = 0.5856 E_impro = 0.0000 E_vdwl = 777.3811 +E_coul = 14728.3093 E_long = -19512.0921 Press = -386.8175 +Volume = 11161.9530 +SHAKE stats (type/ave/delta) on step 840000 + 2 1.08996 6.37921e-07 + 4 0.944964 0 + 5 0.999963 6.14692e-06 + 6 109.47 0.000624342 +---------------- Step 840000 ----- CPU = 2793.6890 (sec) ---------------- +TotEng = -3323.6709 KinEng = 648.2519 Temp = 299.2776 +PotEng = -3971.9228 E_bond = 1.4477 E_angle = 4.2466 +E_dihed = 0.3156 E_impro = 0.0000 E_vdwl = 745.1425 +E_coul = 14786.9238 E_long = -19509.9990 Press = -341.3041 +Volume = 10931.9102 +SHAKE stats (type/ave/delta) on step 845000 + 2 1.09012 3.41314e-06 + 4 0.9451 0 + 5 1.00011 8.49163e-06 + 6 109.47 0.000991899 +---------------- Step 845000 ----- CPU = 2810.3176 (sec) ---------------- +TotEng = -3354.3761 KinEng = 670.6813 Temp = 309.6326 +PotEng = -4025.0574 E_bond = 0.0559 E_angle = 4.4902 +E_dihed = 1.5608 E_impro = 0.0000 E_vdwl = 771.0057 +E_coul = 14709.8358 E_long = -19512.0058 Press = -261.6454 +Volume = 10924.0603 +SHAKE stats (type/ave/delta) on step 850000 + 2 1.09002 1.87892e-06 + 4 0.945018 0 + 5 1.00002 6.5771e-06 + 6 109.47 0.000452768 +---------------- Step 850000 ----- CPU = 2826.6074 (sec) ---------------- +TotEng = -3300.8884 KinEng = 663.4141 Temp = 306.2776 +PotEng = -3964.3025 E_bond = 0.4602 E_angle = 6.4986 +E_dihed = 1.2331 E_impro = 0.0000 E_vdwl = 682.1820 +E_coul = 14855.4489 E_long = -19510.1253 Press = -1462.0800 +Volume = 11026.5530 +SHAKE stats (type/ave/delta) on step 855000 + 2 1.09014 3.91321e-07 + 4 0.945121 0 + 5 1.00013 3.77811e-06 + 6 109.47 0.000387475 +---------------- Step 855000 ----- CPU = 2843.1513 (sec) ---------------- +TotEng = -3374.0659 KinEng = 638.9958 Temp = 295.0044 +PotEng = -4013.0616 E_bond = 2.4529 E_angle = 3.1393 +E_dihed = 0.0974 E_impro = 0.0000 E_vdwl = 778.9816 +E_coul = 14714.1321 E_long = -19511.8650 Press = -492.6520 +Volume = 11116.6788 +SHAKE stats (type/ave/delta) on step 860000 + 2 1.09011 1.31253e-07 + 4 0.945097 0 + 5 1.0001 3.66662e-06 + 6 109.47 0.000364998 +---------------- Step 860000 ----- CPU = 2859.6109 (sec) ---------------- +TotEng = -3379.0430 KinEng = 653.8005 Temp = 301.8393 +PotEng = -4032.8435 E_bond = 0.2901 E_angle = 3.6302 +E_dihed = 0.6245 E_impro = 0.0000 E_vdwl = 756.2875 +E_coul = 14717.7243 E_long = -19511.4000 Press = -819.6541 +Volume = 11068.4446 +SHAKE stats (type/ave/delta) on step 865000 + 2 1.08998 2.61601e-06 + 4 0.944981 0 + 5 0.999986 1.78694e-05 + 6 109.47 0.0012249 +---------------- Step 865000 ----- CPU = 2876.0824 (sec) ---------------- +TotEng = -3328.0034 KinEng = 639.6009 Temp = 295.2838 +PotEng = -3967.6043 E_bond = 0.9916 E_angle = 2.5769 +E_dihed = 0.4350 E_impro = 0.0000 E_vdwl = 752.3117 +E_coul = 14785.8201 E_long = -19509.7397 Press = -196.0546 +Volume = 10868.7308 +SHAKE stats (type/ave/delta) on step 870000 + 2 1.09018 9.72272e-07 + 4 0.945155 0 + 5 1.00017 5.95727e-06 + 6 109.47 0.000553727 +---------------- Step 870000 ----- CPU = 2892.6924 (sec) ---------------- +TotEng = -3313.0121 KinEng = 662.4914 Temp = 305.8516 +PotEng = -3975.5035 E_bond = 1.2660 E_angle = 3.4546 +E_dihed = 2.2485 E_impro = 0.0000 E_vdwl = 737.1580 +E_coul = 14791.8299 E_long = -19511.4607 Press = -235.4781 +Volume = 11048.1079 +SHAKE stats (type/ave/delta) on step 875000 + 2 1.09005 4.24751e-07 + 4 0.94504 0 + 5 1.00004 4.51354e-06 + 6 109.47 0.000387749 +---------------- Step 875000 ----- CPU = 2909.7383 (sec) ---------------- +TotEng = -3381.2335 KinEng = 650.4381 Temp = 300.2869 +PotEng = -4031.6716 E_bond = 0.2032 E_angle = 4.3493 +E_dihed = 0.2037 E_impro = 0.0000 E_vdwl = 775.0705 +E_coul = 14700.3316 E_long = -19511.8300 Press = -63.4381 +Volume = 10922.3055 +SHAKE stats (type/ave/delta) on step 880000 + 2 1.09004 6.66402e-07 + 4 0.945037 0 + 5 1.00004 7.08637e-06 + 6 109.47 0.00061856 +---------------- Step 880000 ----- CPU = 2925.2897 (sec) ---------------- +TotEng = -3329.4865 KinEng = 657.0367 Temp = 303.3333 +PotEng = -3986.5232 E_bond = 0.0032 E_angle = 1.5068 +E_dihed = 0.7630 E_impro = 0.0000 E_vdwl = 778.2405 +E_coul = 14743.8030 E_long = -19510.8397 Press = 144.1842 +Volume = 10998.6463 +SHAKE stats (type/ave/delta) on step 885000 + 2 1.09003 6.07662e-06 + 4 0.945025 0 + 5 1.00003 2.14229e-05 + 6 109.47 0.00141326 +---------------- Step 885000 ----- CPU = 2940.8989 (sec) ---------------- +TotEng = -3343.4419 KinEng = 658.2462 Temp = 303.8917 +PotEng = -4001.6881 E_bond = 0.3037 E_angle = 2.6339 +E_dihed = 0.2485 E_impro = 0.0000 E_vdwl = 746.2407 +E_coul = 14758.9394 E_long = -19510.0544 Press = -236.6757 +Volume = 10787.0088 +SHAKE stats (type/ave/delta) on step 890000 + 2 1.09004 6.89178e-07 + 4 0.945037 0 + 5 1.00004 5.36652e-06 + 6 109.47 0.000437015 +---------------- Step 890000 ----- CPU = 2956.3351 (sec) ---------------- +TotEng = -3390.6461 KinEng = 654.4713 Temp = 302.1489 +PotEng = -4045.1174 E_bond = 0.4853 E_angle = 2.7868 +E_dihed = 0.6242 E_impro = 0.0000 E_vdwl = 781.2754 +E_coul = 14682.5046 E_long = -19512.7937 Press = 176.6224 +Volume = 10786.8344 +SHAKE stats (type/ave/delta) on step 895000 + 2 1.09009 1.20702e-06 + 4 0.94508 0 + 5 1.00009 5.8308e-06 + 6 109.47 0.000539271 +---------------- Step 895000 ----- CPU = 2971.8505 (sec) ---------------- +TotEng = -3359.8999 KinEng = 643.7465 Temp = 297.1976 +PotEng = -4003.6463 E_bond = 0.4729 E_angle = 5.7794 +E_dihed = 0.1750 E_impro = 0.0000 E_vdwl = 795.1252 +E_coul = 14705.4291 E_long = -19510.6280 Press = 589.1233 +Volume = 10822.4583 +SHAKE stats (type/ave/delta) on step 900000 + 2 1.08996 6.92541e-07 + 4 0.944969 0 + 5 0.999967 4.55819e-06 + 6 109.47 0.000448175 +---------------- Step 900000 ----- CPU = 2987.3177 (sec) ---------------- +TotEng = -3239.5736 KinEng = 659.5700 Temp = 304.5028 +PotEng = -3899.1436 E_bond = 1.3543 E_angle = 5.0846 +E_dihed = 0.4576 E_impro = 0.0000 E_vdwl = 683.6070 +E_coul = 14919.5089 E_long = -19509.1561 Press = -1380.9196 +Volume = 11245.8365 +SHAKE stats (type/ave/delta) on step 905000 + 2 1.09001 1.20467e-06 + 4 0.945006 0 + 5 1.00001 4.57933e-06 + 6 109.47 0.000463549 +---------------- Step 905000 ----- CPU = 3003.8286 (sec) ---------------- +TotEng = -3346.5911 KinEng = 667.4339 Temp = 308.1334 +PotEng = -4014.0250 E_bond = 0.0010 E_angle = 4.0854 +E_dihed = 0.9148 E_impro = 0.0000 E_vdwl = 759.0503 +E_coul = 14732.8539 E_long = -19510.9305 Press = -296.5650 +Volume = 10858.8362 +SHAKE stats (type/ave/delta) on step 910000 + 2 1.09001 3.15402e-06 + 4 0.945008 0 + 5 1.00001 9.67979e-06 + 6 109.47 0.00087448 +---------------- Step 910000 ----- CPU = 3020.4903 (sec) ---------------- +TotEng = -3324.9552 KinEng = 667.3666 Temp = 308.1023 +PotEng = -3992.3218 E_bond = 0.0666 E_angle = 3.8735 +E_dihed = 0.3661 E_impro = 0.0000 E_vdwl = 763.5794 +E_coul = 14750.7111 E_long = -19510.9184 Press = -17.0999 +Volume = 10885.1470 +SHAKE stats (type/ave/delta) on step 915000 + 2 1.09005 1.33545e-06 + 4 0.945042 0 + 5 1.00005 7.8457e-06 + 6 109.47 0.000671826 +---------------- Step 915000 ----- CPU = 3037.2396 (sec) ---------------- +TotEng = -3318.0832 KinEng = 671.7951 Temp = 310.1468 +PotEng = -3989.8783 E_bond = 0.1843 E_angle = 1.7379 +E_dihed = 0.5837 E_impro = 0.0000 E_vdwl = 792.3810 +E_coul = 14724.2670 E_long = -19509.0321 Press = 498.2176 +Volume = 11054.5685 +SHAKE stats (type/ave/delta) on step 920000 + 2 1.08996 1.30211e-06 + 4 0.944966 0 + 5 0.999965 5.48726e-06 + 6 109.47 0.000478001 +---------------- Step 920000 ----- CPU = 3054.5190 (sec) ---------------- +TotEng = -3294.0060 KinEng = 637.3581 Temp = 294.2483 +PotEng = -3931.3641 E_bond = 0.8568 E_angle = 5.5062 +E_dihed = 0.6436 E_impro = 0.0000 E_vdwl = 700.3101 +E_coul = 14873.8653 E_long = -19512.5461 Press = -1069.7110 +Volume = 11145.1478 +SHAKE stats (type/ave/delta) on step 925000 + 2 1.08995 9.62051e-07 + 4 0.944955 0 + 5 0.999953 5.408e-06 + 6 109.47 0.000448488 +---------------- Step 925000 ----- CPU = 3071.4145 (sec) ---------------- +TotEng = -3394.5181 KinEng = 656.0685 Temp = 302.8863 +PotEng = -4050.5866 E_bond = 1.3402 E_angle = 4.0531 +E_dihed = 0.3941 E_impro = 0.0000 E_vdwl = 735.8985 +E_coul = 14719.3163 E_long = -19511.5888 Press = -1024.6744 +Volume = 10975.0798 +SHAKE stats (type/ave/delta) on step 930000 + 2 1.08999 6.35903e-06 + 4 0.944988 0 + 5 0.999989 1.02991e-05 + 6 109.47 0.00134573 +---------------- Step 930000 ----- CPU = 3088.3089 (sec) ---------------- +TotEng = -3363.4796 KinEng = 664.3469 Temp = 306.7082 +PotEng = -4027.8265 E_bond = 1.0543 E_angle = 2.5532 +E_dihed = 1.1893 E_impro = 0.0000 E_vdwl = 787.2449 +E_coul = 14692.6859 E_long = -19512.5541 Press = 119.8746 +Volume = 10965.2734 +SHAKE stats (type/ave/delta) on step 935000 + 2 1.09009 3.05308e-06 + 4 0.945075 0 + 5 1.00008 6.02111e-06 + 6 109.47 0.000560746 +---------------- Step 935000 ----- CPU = 3104.9832 (sec) ---------------- +TotEng = -3352.6394 KinEng = 652.8304 Temp = 301.3914 +PotEng = -4005.4698 E_bond = 0.5567 E_angle = 3.4195 +E_dihed = 0.2133 E_impro = 0.0000 E_vdwl = 802.1003 +E_coul = 14698.4079 E_long = -19510.1675 Press = 730.6445 +Volume = 11000.7196 +SHAKE stats (type/ave/delta) on step 940000 + 2 1.09013 5.63319e-07 + 4 0.945111 0 + 5 1.00012 4.25133e-06 + 6 109.47 0.000385104 +---------------- Step 940000 ----- CPU = 3121.8178 (sec) ---------------- +TotEng = -3329.0387 KinEng = 638.5600 Temp = 294.8032 +PotEng = -3967.5987 E_bond = 0.7614 E_angle = 2.1450 +E_dihed = 1.6383 E_impro = 0.0000 E_vdwl = 793.4990 +E_coul = 14747.9064 E_long = -19513.5486 Press = 624.1066 +Volume = 10957.7794 +SHAKE stats (type/ave/delta) on step 945000 + 2 1.08991 5.51751e-06 + 4 0.944923 0 + 5 0.999916 1.1235e-05 + 6 109.47 0.000974432 +---------------- Step 945000 ----- CPU = 3138.6554 (sec) ---------------- +TotEng = -3309.8402 KinEng = 656.1259 Temp = 302.9128 +PotEng = -3965.9661 E_bond = 0.1849 E_angle = 4.3097 +E_dihed = 0.3007 E_impro = 0.0000 E_vdwl = 759.3747 +E_coul = 14779.7193 E_long = -19509.8553 Press = 364.2006 +Volume = 10793.0768 +SHAKE stats (type/ave/delta) on step 950000 + 2 1.08998 3.61363e-07 + 4 0.944986 0 + 5 0.999987 1.05739e-05 + 6 109.47 0.000989447 +---------------- Step 950000 ----- CPU = 3155.3409 (sec) ---------------- +TotEng = -3351.2767 KinEng = 655.8142 Temp = 302.7689 +PotEng = -4007.0910 E_bond = 0.2082 E_angle = 3.9011 +E_dihed = 0.2295 E_impro = 0.0000 E_vdwl = 770.6484 +E_coul = 14729.6274 E_long = -19511.7056 Press = -358.4941 +Volume = 11162.4856 +SHAKE stats (type/ave/delta) on step 955000 + 2 1.09007 4.42654e-07 + 4 0.945063 0 + 5 1.00007 4.20563e-06 + 6 109.47 0.000380381 +---------------- Step 955000 ----- CPU = 3171.9857 (sec) ---------------- +TotEng = -3362.7681 KinEng = 664.9850 Temp = 307.0028 +PotEng = -4027.7531 E_bond = 0.5640 E_angle = 4.3209 +E_dihed = 2.1196 E_impro = 0.0000 E_vdwl = 743.3462 +E_coul = 14733.4064 E_long = -19511.5101 Press = -756.3689 +Volume = 11054.3217 +SHAKE stats (type/ave/delta) on step 960000 + 2 1.09017 6.31934e-06 + 4 0.945144 0 + 5 1.00015 1.22543e-05 + 6 109.47 0.000863707 +---------------- Step 960000 ----- CPU = 3188.6642 (sec) ---------------- +TotEng = -3340.1483 KinEng = 653.2364 Temp = 301.5788 +PotEng = -3993.3848 E_bond = 0.8700 E_angle = 3.5836 +E_dihed = 1.3487 E_impro = 0.0000 E_vdwl = 773.0632 +E_coul = 14740.3944 E_long = -19512.6447 Press = 291.7607 +Volume = 10798.1674 +SHAKE stats (type/ave/delta) on step 965000 + 2 1.09002 1.35616e-06 + 4 0.945017 0 + 5 1.00002 8.00784e-06 + 6 109.47 0.00079341 +---------------- Step 965000 ----- CPU = 3205.7704 (sec) ---------------- +TotEng = -3352.0316 KinEng = 644.8462 Temp = 297.7053 +PotEng = -3996.8777 E_bond = 1.0588 E_angle = 3.7404 +E_dihed = 0.2386 E_impro = 0.0000 E_vdwl = 787.0244 +E_coul = 14721.4909 E_long = -19510.4309 Press = 347.4004 +Volume = 11116.1567 +SHAKE stats (type/ave/delta) on step 970000 + 2 1.08987 2.27803e-06 + 4 0.944884 0 + 5 0.999878 7.15192e-06 + 6 109.47 0.000604062 +---------------- Step 970000 ----- CPU = 3222.3724 (sec) ---------------- +TotEng = -3370.5410 KinEng = 652.9396 Temp = 301.4418 +PotEng = -4023.4806 E_bond = 0.8018 E_angle = 3.9432 +E_dihed = 1.4638 E_impro = 0.0000 E_vdwl = 800.7589 +E_coul = 14681.3066 E_long = -19511.7549 Press = 198.2128 +Volume = 11061.7005 +SHAKE stats (type/ave/delta) on step 975000 + 2 1.09004 2.29205e-06 + 4 0.945036 0 + 5 1.00004 6.24793e-06 + 6 109.47 0.000625121 +---------------- Step 975000 ----- CPU = 3239.4251 (sec) ---------------- +TotEng = -3424.1536 KinEng = 636.2088 Temp = 293.7177 +PotEng = -4060.3624 E_bond = 0.6497 E_angle = 3.0695 +E_dihed = 1.2150 E_impro = 0.0000 E_vdwl = 813.6467 +E_coul = 14632.2815 E_long = -19511.2248 Press = 140.5843 +Volume = 11004.0436 +SHAKE stats (type/ave/delta) on step 980000 + 2 1.08993 3.67059e-07 + 4 0.944937 0 + 5 0.999934 4.56506e-06 + 6 109.47 0.000415944 +---------------- Step 980000 ----- CPU = 3256.1600 (sec) ---------------- +TotEng = -3364.6904 KinEng = 652.3340 Temp = 301.1622 +PotEng = -4017.0244 E_bond = 2.4155 E_angle = 6.7744 +E_dihed = 0.7526 E_impro = 0.0000 E_vdwl = 769.8230 +E_coul = 14716.1565 E_long = -19512.9465 Press = -166.0083 +Volume = 10982.1944 +SHAKE stats (type/ave/delta) on step 985000 + 2 1.09 1.68639e-06 + 4 0.945 0 + 5 1 6.01847e-06 + 6 109.47 0.000452902 +---------------- Step 985000 ----- CPU = 3273.1540 (sec) ---------------- +TotEng = -3365.1046 KinEng = 662.5096 Temp = 305.8600 +PotEng = -4027.6142 E_bond = 0.0640 E_angle = 4.8491 +E_dihed = 0.2100 E_impro = 0.0000 E_vdwl = 804.1532 +E_coul = 14672.4012 E_long = -19509.2917 Press = 717.2987 +Volume = 10765.8438 +SHAKE stats (type/ave/delta) on step 990000 + 2 1.09004 1.77432e-06 + 4 0.945039 0 + 5 1.00004 6.79276e-06 + 6 109.47 0.000592054 +---------------- Step 990000 ----- CPU = 3290.5656 (sec) ---------------- +TotEng = -3294.5564 KinEng = 659.7627 Temp = 304.5918 +PotEng = -3954.3191 E_bond = 0.5266 E_angle = 9.8801 +E_dihed = 0.1395 E_impro = 0.0000 E_vdwl = 738.7344 +E_coul = 14806.1865 E_long = -19509.7862 Press = -98.3892 +Volume = 10852.6056 +SHAKE stats (type/ave/delta) on step 995000 + 2 1.09018 1.00763e-06 + 4 0.945153 0 + 5 1.00016 7.08303e-06 + 6 109.47 0.00063335 +---------------- Step 995000 ----- CPU = 3307.3461 (sec) ---------------- +TotEng = -3346.0623 KinEng = 664.6994 Temp = 306.8709 +PotEng = -4010.7617 E_bond = 0.1569 E_angle = 6.2747 +E_dihed = 1.0554 E_impro = 0.0000 E_vdwl = 768.9541 +E_coul = 14727.3294 E_long = -19514.5321 Press = -68.1230 +Volume = 10937.1449 +SHAKE stats (type/ave/delta) on step 1000000 + 2 1.0899 1.06987e-06 + 4 0.944908 0 + 5 0.999905 6.50027e-06 + 6 109.47 0.000567866 +---------------- Step 1000000 ----- CPU = 3324.0803 (sec) ---------------- +TotEng = -3335.9345 KinEng = 670.0452 Temp = 309.3389 +PotEng = -4005.9797 E_bond = 0.7607 E_angle = 6.9787 +E_dihed = 0.4365 E_impro = 0.0000 E_vdwl = 740.0505 +E_coul = 14758.8310 E_long = -19513.0371 Press = -864.8037 +Volume = 11030.5007 +SHAKE stats (type/ave/delta) on step 1005000 + 2 1.09 1.96515e-06 + 4 0.945001 0 + 5 1 7.21264e-06 + 6 109.47 0.000839253 +---------------- Step 1005000 ----- CPU = 3339.6294 (sec) ---------------- +TotEng = -3405.6036 KinEng = 626.4152 Temp = 289.1963 +PotEng = -4032.0189 E_bond = 2.3026 E_angle = 6.6380 +E_dihed = 1.3000 E_impro = 0.0000 E_vdwl = 795.7986 +E_coul = 14672.2611 E_long = -19510.3192 Press = -207.0952 +Volume = 10974.0796 +SHAKE stats (type/ave/delta) on step 1010000 + 2 1.08992 2.30232e-07 + 4 0.944928 0 + 5 0.999925 3.49164e-06 + 6 109.47 0.000375796 +---------------- Step 1010000 ----- CPU = 3355.1045 (sec) ---------------- +TotEng = -3392.8127 KinEng = 651.9684 Temp = 300.9934 +PotEng = -4044.7811 E_bond = 0.7304 E_angle = 3.7503 +E_dihed = 1.0138 E_impro = 0.0000 E_vdwl = 812.3095 +E_coul = 14650.4680 E_long = -19513.0532 Press = 523.0659 +Volume = 10945.1316 +SHAKE stats (type/ave/delta) on step 1015000 + 2 1.09008 5.32276e-07 + 4 0.945072 0 + 5 1.00008 4.35967e-06 + 6 109.47 0.000436439 +---------------- Step 1015000 ----- CPU = 3370.5008 (sec) ---------------- +TotEng = -3360.9202 KinEng = 663.7846 Temp = 306.4486 +PotEng = -4024.7048 E_bond = 0.0446 E_angle = 5.2158 +E_dihed = 0.3144 E_impro = 0.0000 E_vdwl = 763.6391 +E_coul = 14715.5888 E_long = -19509.5075 Press = -574.3922 +Volume = 11146.0095 +SHAKE stats (type/ave/delta) on step 1020000 + 2 1.09007 1.99796e-07 + 4 0.945063 0 + 5 1.00007 4.21883e-06 + 6 109.47 0.000365174 +---------------- Step 1020000 ----- CPU = 3386.1100 (sec) ---------------- +TotEng = -3350.5375 KinEng = 662.9614 Temp = 306.0685 +PotEng = -4013.4988 E_bond = 0.5463 E_angle = 6.3435 +E_dihed = 0.1099 E_impro = 0.0000 E_vdwl = 731.6794 +E_coul = 14758.8129 E_long = -19510.9908 Press = -734.9811 +Volume = 10855.2749 +SHAKE stats (type/ave/delta) on step 1025000 + 2 1.09005 2.31076e-07 + 4 0.945044 0 + 5 1.00005 3.80861e-06 + 6 109.47 0.000393231 +---------------- Step 1025000 ----- CPU = 3401.6039 (sec) ---------------- +TotEng = -3395.3307 KinEng = 628.6265 Temp = 290.2172 +PotEng = -4023.9572 E_bond = 0.7472 E_angle = 4.9851 +E_dihed = 0.4958 E_impro = 0.0000 E_vdwl = 786.7499 +E_coul = 14697.2491 E_long = -19514.1843 Press = -10.5951 +Volume = 10927.9264 +SHAKE stats (type/ave/delta) on step 1030000 + 2 1.08987 2.42999e-06 + 4 0.944886 0 + 5 0.99988 9.00768e-06 + 6 109.47 0.000771016 +---------------- Step 1030000 ----- CPU = 3418.2726 (sec) ---------------- +TotEng = -3385.1096 KinEng = 634.9682 Temp = 293.1450 +PotEng = -4020.0778 E_bond = 4.0160 E_angle = 3.7214 +E_dihed = 0.3793 E_impro = 0.0000 E_vdwl = 808.5473 +E_coul = 14674.9403 E_long = -19511.6820 Press = 874.8254 +Volume = 10827.0301 +SHAKE stats (type/ave/delta) on step 1035000 + 2 1.08997 1.5781e-07 + 4 0.944977 0 + 5 0.999977 3.45976e-06 + 6 109.47 0.000379373 +---------------- Step 1035000 ----- CPU = 3434.9707 (sec) ---------------- +TotEng = -3370.4042 KinEng = 637.6589 Temp = 294.3872 +PotEng = -4008.0630 E_bond = 0.0328 E_angle = 4.9668 +E_dihed = 1.1785 E_impro = 0.0000 E_vdwl = 811.8652 +E_coul = 14687.1655 E_long = -19513.2720 Press = 825.7880 +Volume = 10991.5196 +SHAKE stats (type/ave/delta) on step 1040000 + 2 1.08997 1.60545e-06 + 4 0.94497 0 + 5 0.999969 8.94629e-06 + 6 109.47 0.000773668 +---------------- Step 1040000 ----- CPU = 3451.7768 (sec) ---------------- +TotEng = -3273.3047 KinEng = 651.1038 Temp = 300.5943 +PotEng = -3924.4085 E_bond = 0.5453 E_angle = 4.5052 +E_dihed = 0.5444 E_impro = 0.0000 E_vdwl = 749.6801 +E_coul = 14833.3043 E_long = -19512.9878 Press = 297.9410 +Volume = 10906.3162 +SHAKE stats (type/ave/delta) on step 1045000 + 2 1.09001 2.19349e-06 + 4 0.945008 0 + 5 1.00001 7.50987e-06 + 6 109.47 0.000579381 +---------------- Step 1045000 ----- CPU = 3468.5544 (sec) ---------------- +TotEng = -3384.9927 KinEng = 668.3864 Temp = 308.5731 +PotEng = -4053.3791 E_bond = 0.1935 E_angle = 4.7901 +E_dihed = 0.4507 E_impro = 0.0000 E_vdwl = 808.6593 +E_coul = 14644.8784 E_long = -19512.3511 Press = 567.8995 +Volume = 10785.0702 +SHAKE stats (type/ave/delta) on step 1050000 + 2 1.08994 4.58257e-07 + 4 0.944945 0 + 5 0.999943 4.57333e-06 + 6 109.47 0.000389319 +---------------- Step 1050000 ----- CPU = 3485.4475 (sec) ---------------- +TotEng = -3290.7460 KinEng = 668.7356 Temp = 308.7343 +PotEng = -3959.4816 E_bond = 0.0012 E_angle = 4.7030 +E_dihed = 1.6461 E_impro = 0.0000 E_vdwl = 756.1983 +E_coul = 14789.1549 E_long = -19511.1851 Press = 369.2330 +Volume = 10841.7662 +SHAKE stats (type/ave/delta) on step 1055000 + 2 1.09002 1.4991e-06 + 4 0.945018 0 + 5 1.00002 1.4464e-05 + 6 109.47 0.000959715 +---------------- Step 1055000 ----- CPU = 3502.3405 (sec) ---------------- +TotEng = -3404.7707 KinEng = 605.0359 Temp = 279.3261 +PotEng = -4009.8066 E_bond = 1.6947 E_angle = 3.4620 +E_dihed = 2.1345 E_impro = 0.0000 E_vdwl = 715.0401 +E_coul = 14779.8242 E_long = -19511.9621 Press = -1290.5563 +Volume = 11092.7701 +SHAKE stats (type/ave/delta) on step 1060000 + 2 1.09005 4.12738e-06 + 4 0.945045 0 + 5 1.00005 1.21373e-05 + 6 109.47 0.00098713 +---------------- Step 1060000 ----- CPU = 3518.9431 (sec) ---------------- +TotEng = -3329.1773 KinEng = 677.6316 Temp = 312.8413 +PotEng = -4006.8089 E_bond = 0.3649 E_angle = 2.1006 +E_dihed = 1.2618 E_impro = 0.0000 E_vdwl = 725.8102 +E_coul = 14773.6722 E_long = -19510.0186 Press = -906.7476 +Volume = 11011.4284 +SHAKE stats (type/ave/delta) on step 1065000 + 2 1.09006 1.03187e-06 + 4 0.945048 0 + 5 1.00005 3.31028e-06 + 6 109.47 0.000355844 +---------------- Step 1065000 ----- CPU = 3535.9057 (sec) ---------------- +TotEng = -3292.6828 KinEng = 650.6679 Temp = 300.3930 +PotEng = -3943.3507 E_bond = 0.4625 E_angle = 4.2768 +E_dihed = 0.8814 E_impro = 0.0000 E_vdwl = 716.3830 +E_coul = 14846.3369 E_long = -19511.6912 Press = -853.1994 +Volume = 11202.1432 +SHAKE stats (type/ave/delta) on step 1070000 + 2 1.09003 3.37427e-06 + 4 0.945024 0 + 5 1.00003 7.6831e-06 + 6 109.47 0.000731212 +---------------- Step 1070000 ----- CPU = 3552.9009 (sec) ---------------- +TotEng = -3319.7073 KinEng = 668.9811 Temp = 308.8476 +PotEng = -3988.6884 E_bond = 1.9548 E_angle = 2.7634 +E_dihed = 0.1550 E_impro = 0.0000 E_vdwl = 733.9441 +E_coul = 14783.3397 E_long = -19510.8454 Press = -1187.6705 +Volume = 11383.7823 +SHAKE stats (type/ave/delta) on step 1075000 + 2 1.09006 1.07642e-06 + 4 0.945051 0 + 5 1.00006 8.48088e-06 + 6 109.47 0.000714341 +---------------- Step 1075000 ----- CPU = 3569.8687 (sec) ---------------- +TotEng = -3348.8589 KinEng = 638.1409 Temp = 294.6097 +PotEng = -3986.9998 E_bond = 2.0618 E_angle = 3.2974 +E_dihed = 1.1527 E_impro = 0.0000 E_vdwl = 803.1858 +E_coul = 14715.3468 E_long = -19512.0444 Press = 1470.7082 +Volume = 10618.7968 +SHAKE stats (type/ave/delta) on step 1080000 + 2 1.0899 6.19231e-07 + 4 0.944915 0 + 5 0.999911 5.20514e-06 + 6 109.47 0.000425038 +---------------- Step 1080000 ----- CPU = 3587.0023 (sec) ---------------- +TotEng = -3401.3303 KinEng = 620.9604 Temp = 286.6780 +PotEng = -4022.2907 E_bond = 1.1706 E_angle = 2.9925 +E_dihed = 0.7511 E_impro = 0.0000 E_vdwl = 795.6886 +E_coul = 14690.2436 E_long = -19513.1370 Press = 105.1777 +Volume = 10996.2246 +SHAKE stats (type/ave/delta) on step 1085000 + 2 1.09004 3.33896e-07 + 4 0.945038 0 + 5 1.00004 5.11649e-06 + 6 109.47 0.000400455 +---------------- Step 1085000 ----- CPU = 3604.0217 (sec) ---------------- +TotEng = -3335.0161 KinEng = 666.3077 Temp = 307.6135 +PotEng = -4001.3239 E_bond = 0.3554 E_angle = 4.0872 +E_dihed = 1.3659 E_impro = 0.0000 E_vdwl = 812.2099 +E_coul = 14692.6965 E_long = -19512.0389 Press = 1247.2647 +Volume = 10769.9253 +SHAKE stats (type/ave/delta) on step 1090000 + 2 1.08987 1.09507e-06 + 4 0.94489 0 + 5 0.999884 7.73473e-06 + 6 109.47 0.000528111 +---------------- Step 1090000 ----- CPU = 3620.8152 (sec) ---------------- +TotEng = -3331.5335 KinEng = 651.2197 Temp = 300.6478 +PotEng = -3982.7532 E_bond = 0.0576 E_angle = 7.6170 +E_dihed = 0.0793 E_impro = 0.0000 E_vdwl = 784.1530 +E_coul = 14738.3369 E_long = -19512.9970 Press = 882.2250 +Volume = 10737.9327 +SHAKE stats (type/ave/delta) on step 1095000 + 2 1.08998 1.93255e-07 4 0.944984 0 - 5 0.999984 5.57084e-06 - 6 109.47 0.000347641 ----------------- Step 2500000 ----- CPU = 6870.0429 (sec) ---------------- -TotEng = -3355.9425 KinEng = 679.4473 Temp = 313.6796 -PotEng = -4035.3898 E_bond = 0.0618 E_angle = 4.6781 -E_dihed = 1.2120 E_impro = 0.0000 E_vdwl = 810.4631 -E_coul = 14573.1158 E_long = -19424.9206 Press = 516.1140 -Volume = 10899.9759 -Loop time of 6870.04 on 8 procs for 2500000 steps with 1090 atoms + 5 0.999984 4.84094e-06 + 6 109.47 0.000366625 +---------------- Step 1095000 ----- CPU = 3637.5849 (sec) ---------------- +TotEng = -3364.2957 KinEng = 627.1892 Temp = 289.5536 +PotEng = -3991.4848 E_bond = 0.0046 E_angle = 4.8962 +E_dihed = 0.2278 E_impro = 0.0000 E_vdwl = 709.5685 +E_coul = 14805.4921 E_long = -19511.6740 Press = -1181.7805 +Volume = 11016.1607 +SHAKE stats (type/ave/delta) on step 1100000 + 2 1.09 4.43377e-07 + 4 0.944999 0 + 5 1 4.89195e-06 + 6 109.47 0.000452464 +---------------- Step 1100000 ----- CPU = 3654.1992 (sec) ---------------- +TotEng = -3348.3353 KinEng = 669.7173 Temp = 309.1875 +PotEng = -4018.0526 E_bond = 0.1335 E_angle = 4.0270 +E_dihed = 1.3650 E_impro = 0.0000 E_vdwl = 862.9679 +E_coul = 14622.5341 E_long = -19509.0801 Press = 2033.3815 +Volume = 10776.6881 +SHAKE stats (type/ave/delta) on step 1105000 + 2 1.08995 1.79439e-07 + 4 0.944955 0 + 5 0.999954 3.76963e-06 + 6 109.47 0.000369681 +---------------- Step 1105000 ----- CPU = 3670.9045 (sec) ---------------- +TotEng = -3369.9315 KinEng = 638.0375 Temp = 294.5620 +PotEng = -4007.9690 E_bond = 0.9001 E_angle = 2.9934 +E_dihed = 1.7704 E_impro = 0.0000 E_vdwl = 777.1987 +E_coul = 14719.4595 E_long = -19510.2910 Press = -26.5930 +Volume = 10954.1201 +SHAKE stats (type/ave/delta) on step 1110000 + 2 1.08991 1.66546e-06 + 4 0.944924 0 + 5 0.99992 7.54965e-06 + 6 109.47 0.00113139 +---------------- Step 1110000 ----- CPU = 3687.4875 (sec) ---------------- +TotEng = -3368.1646 KinEng = 642.9638 Temp = 296.8363 +PotEng = -4011.1284 E_bond = 0.2098 E_angle = 3.3205 +E_dihed = 0.0687 E_impro = 0.0000 E_vdwl = 813.6299 +E_coul = 14684.9848 E_long = -19513.3421 Press = 931.7420 +Volume = 10917.7804 +SHAKE stats (type/ave/delta) on step 1115000 + 2 1.08995 4.6271e-07 + 4 0.944957 0 + 5 0.999956 3.65242e-06 + 6 109.47 0.000342351 +---------------- Step 1115000 ----- CPU = 3704.4654 (sec) ---------------- +TotEng = -3288.3560 KinEng = 693.0133 Temp = 319.9426 +PotEng = -3981.3693 E_bond = 1.6834 E_angle = 3.2836 +E_dihed = 0.5437 E_impro = 0.0000 E_vdwl = 778.0980 +E_coul = 14745.3961 E_long = -19510.3742 Press = 406.3824 +Volume = 10990.9635 +SHAKE stats (type/ave/delta) on step 1120000 + 2 1.08989 3.1009e-06 + 4 0.944904 0 + 5 0.999899 6.58029e-06 + 6 109.47 0.000524954 +---------------- Step 1120000 ----- CPU = 3721.4808 (sec) ---------------- +TotEng = -3333.3587 KinEng = 644.3053 Temp = 297.4556 +PotEng = -3977.6640 E_bond = 0.6004 E_angle = 3.2146 +E_dihed = 0.8077 E_impro = 0.0000 E_vdwl = 733.2917 +E_coul = 14797.7046 E_long = -19513.2830 Press = -623.4898 +Volume = 11089.1623 +SHAKE stats (type/ave/delta) on step 1125000 + 2 1.08997 7.76801e-07 + 4 0.944976 0 + 5 0.999975 5.2992e-06 + 6 109.47 0.000779213 +---------------- Step 1125000 ----- CPU = 3738.4739 (sec) ---------------- +TotEng = -3345.5193 KinEng = 647.6602 Temp = 299.0044 +PotEng = -3993.1794 E_bond = 0.2498 E_angle = 3.7415 +E_dihed = 0.2248 E_impro = 0.0000 E_vdwl = 698.9968 +E_coul = 14814.8534 E_long = -19511.2457 Press = -1534.5977 +Volume = 11077.3247 +SHAKE stats (type/ave/delta) on step 1130000 + 2 1.08993 1.16445e-06 + 4 0.944942 0 + 5 0.999939 5.37528e-06 + 6 109.47 0.000633395 +---------------- Step 1130000 ----- CPU = 3753.7358 (sec) ---------------- +TotEng = -3372.4132 KinEng = 635.0673 Temp = 293.1907 +PotEng = -4007.4805 E_bond = 0.0849 E_angle = 4.4872 +E_dihed = 0.6838 E_impro = 0.0000 E_vdwl = 781.5163 +E_coul = 14717.9534 E_long = -19512.2060 Press = 33.2022 +Volume = 10933.4002 +SHAKE stats (type/ave/delta) on step 1135000 + 2 1.08996 7.34625e-07 + 4 0.944962 8.88178e-16 + 5 0.999961 4.34625e-06 + 6 109.47 0.000392335 +---------------- Step 1135000 ----- CPU = 3769.0756 (sec) ---------------- +TotEng = -3341.8544 KinEng = 616.9470 Temp = 284.8252 +PotEng = -3958.8015 E_bond = 0.9916 E_angle = 2.4229 +E_dihed = 0.0135 E_impro = 0.0000 E_vdwl = 760.8255 +E_coul = 14786.3417 E_long = -19509.3967 Press = -608.2269 +Volume = 11360.6386 +SHAKE stats (type/ave/delta) on step 1140000 + 2 1.09 1.05523e-06 + 4 0.945001 0 + 5 1 9.23361e-06 + 6 109.47 0.000869654 +---------------- Step 1140000 ----- CPU = 3784.1045 (sec) ---------------- +TotEng = -3368.3961 KinEng = 617.4675 Temp = 285.0654 +PotEng = -3985.8636 E_bond = 0.0983 E_angle = 2.0778 +E_dihed = 0.6955 E_impro = 0.0000 E_vdwl = 801.9431 +E_coul = 14720.4052 E_long = -19511.0834 Press = 571.3322 +Volume = 11045.5558 +SHAKE stats (type/ave/delta) on step 1145000 + 2 1.08994 9.65497e-07 + 4 0.944945 0 + 5 0.999942 6.25808e-06 + 6 109.47 0.000438534 +---------------- Step 1145000 ----- CPU = 3799.1805 (sec) ---------------- +TotEng = -3373.0419 KinEng = 632.0667 Temp = 291.8054 +PotEng = -4005.1086 E_bond = 0.3375 E_angle = 3.9502 +E_dihed = 1.0084 E_impro = 0.0000 E_vdwl = 771.4400 +E_coul = 14732.3274 E_long = -19514.1721 Press = -158.2400 +Volume = 11107.7545 +SHAKE stats (type/ave/delta) on step 1150000 + 2 1.08999 5.131e-07 + 4 0.944992 1.88738e-15 + 5 0.999994 8.2536e-06 + 6 109.47 0.000709164 +---------------- Step 1150000 ----- CPU = 3814.5104 (sec) ---------------- +TotEng = -3373.7755 KinEng = 619.1284 Temp = 285.8322 +PotEng = -3992.9039 E_bond = 1.0400 E_angle = 5.6397 +E_dihed = 1.8905 E_impro = 0.0000 E_vdwl = 832.5430 +E_coul = 14679.2841 E_long = -19513.3012 Press = 1300.7369 +Volume = 10896.3282 +SHAKE stats (type/ave/delta) on step 1155000 + 2 1.08998 2.81731e-07 + 4 0.944983 0 + 5 0.999983 4.55541e-06 + 6 109.47 0.000406449 +---------------- Step 1155000 ----- CPU = 3831.3486 (sec) ---------------- +TotEng = -3320.4402 KinEng = 677.7773 Temp = 312.9086 +PotEng = -3998.2176 E_bond = 0.0796 E_angle = 4.4925 +E_dihed = 1.4804 E_impro = 0.0000 E_vdwl = 742.2807 +E_coul = 14765.2557 E_long = -19511.8065 Press = -378.9208 +Volume = 11024.5726 +SHAKE stats (type/ave/delta) on step 1160000 + 2 1.08995 1.94504e-07 + 4 0.944956 0 + 5 0.999954 6.03031e-06 + 6 109.47 0.000557431 +---------------- Step 1160000 ----- CPU = 3848.0473 (sec) ---------------- +TotEng = -3384.1420 KinEng = 646.7366 Temp = 298.5781 +PotEng = -4030.8787 E_bond = 1.2922 E_angle = 3.6336 +E_dihed = 0.6642 E_impro = 0.0000 E_vdwl = 774.0262 +E_coul = 14703.1859 E_long = -19513.6807 Press = -449.3731 +Volume = 10984.3956 +SHAKE stats (type/ave/delta) on step 1165000 + 2 1.09005 6.77899e-07 + 4 0.945047 0 + 5 1.00005 4.91017e-06 + 6 109.47 0.000419245 +---------------- Step 1165000 ----- CPU = 3864.7027 (sec) ---------------- +TotEng = -3382.5485 KinEng = 631.6326 Temp = 291.6050 +PotEng = -4014.1811 E_bond = 0.8381 E_angle = 3.4383 +E_dihed = 1.5109 E_impro = 0.0000 E_vdwl = 781.6965 +E_coul = 14706.9612 E_long = -19508.6261 Press = 278.8786 +Volume = 10834.3641 +SHAKE stats (type/ave/delta) on step 1170000 + 2 1.09004 4.84051e-06 + 4 0.945037 0 + 5 1.00004 1.02316e-05 + 6 109.47 0.00105991 +---------------- Step 1170000 ----- CPU = 3881.4180 (sec) ---------------- +TotEng = -3311.9874 KinEng = 686.2488 Temp = 316.8196 +PotEng = -3998.2361 E_bond = 0.2613 E_angle = 3.6137 +E_dihed = 0.1075 E_impro = 0.0000 E_vdwl = 806.5755 +E_coul = 14702.2188 E_long = -19511.0129 Press = 761.1371 +Volume = 11144.5268 +SHAKE stats (type/ave/delta) on step 1175000 + 2 1.08988 1.10829e-07 + 4 0.944897 0 + 5 0.999892 3.83384e-06 + 6 109.47 0.000410323 +---------------- Step 1175000 ----- CPU = 3898.4202 (sec) ---------------- +TotEng = -3397.6386 KinEng = 646.0376 Temp = 298.2553 +PotEng = -4043.6761 E_bond = 0.9357 E_angle = 3.4710 +E_dihed = 1.1700 E_impro = 0.0000 E_vdwl = 826.5833 +E_coul = 14635.1816 E_long = -19511.0179 Press = 895.7734 +Volume = 10954.2095 +SHAKE stats (type/ave/delta) on step 1180000 + 2 1.09002 7.4665e-08 + 4 0.945019 0 + 5 1.00002 3.60447e-06 + 6 109.47 0.00035227 +---------------- Step 1180000 ----- CPU = 3914.9005 (sec) ---------------- +TotEng = -3392.0756 KinEng = 624.6864 Temp = 288.3982 +PotEng = -4016.7620 E_bond = 1.4624 E_angle = 6.5574 +E_dihed = 0.5544 E_impro = 0.0000 E_vdwl = 789.9243 +E_coul = 14696.2613 E_long = -19511.5219 Press = 240.8995 +Volume = 10941.4643 +SHAKE stats (type/ave/delta) on step 1185000 + 2 1.08989 5.39783e-07 + 4 0.944907 0 + 5 0.999902 5.24482e-06 + 6 109.47 0.000510786 +---------------- Step 1185000 ----- CPU = 3931.8123 (sec) ---------------- +TotEng = -3345.1798 KinEng = 659.4803 Temp = 304.4614 +PotEng = -4004.6600 E_bond = 2.3729 E_angle = 3.0451 +E_dihed = 0.7623 E_impro = 0.0000 E_vdwl = 778.3638 +E_coul = 14718.5805 E_long = -19507.7847 Press = -246.8744 +Volume = 11054.9352 +SHAKE stats (type/ave/delta) on step 1190000 + 2 1.09002 1.72864e-06 + 4 0.945016 0 + 5 1.00002 9.68487e-06 + 6 109.47 0.000661467 +---------------- Step 1190000 ----- CPU = 3949.2462 (sec) ---------------- +TotEng = -3405.1588 KinEng = 644.6273 Temp = 297.6043 +PotEng = -4049.7861 E_bond = 1.2120 E_angle = 4.0080 +E_dihed = 0.1205 E_impro = 0.0000 E_vdwl = 798.0915 +E_coul = 14661.4507 E_long = -19514.6688 Press = 616.8582 +Volume = 10728.1553 +SHAKE stats (type/ave/delta) on step 1195000 + 2 1.08994 1.49423e-08 + 4 0.944949 0 + 5 0.999947 3.33822e-06 + 6 109.47 0.000347507 +---------------- Step 1195000 ----- CPU = 3966.2544 (sec) ---------------- +TotEng = -3283.1730 KinEng = 690.2987 Temp = 318.6893 +PotEng = -3973.4717 E_bond = 0.2421 E_angle = 3.4023 +E_dihed = 0.2471 E_impro = 0.0000 E_vdwl = 716.8168 +E_coul = 14815.2863 E_long = -19509.4663 Press = -636.6806 +Volume = 10989.3255 +SHAKE stats (type/ave/delta) on step 1200000 + 2 1.09 5.62928e-06 + 4 0.945 0 + 5 1 1.01931e-05 + 6 109.47 0.000924627 +---------------- Step 1200000 ----- CPU = 3982.9274 (sec) ---------------- +TotEng = -3308.8549 KinEng = 661.0150 Temp = 305.1699 +PotEng = -3969.8698 E_bond = 0.2198 E_angle = 3.3275 +E_dihed = 2.8080 E_impro = 0.0000 E_vdwl = 773.2927 +E_coul = 14761.0371 E_long = -19510.5549 Press = 193.1085 +Volume = 10918.9355 +SHAKE stats (type/ave/delta) on step 1205000 + 2 1.09 4.30655e-06 + 4 0.944999 0 + 5 0.999999 9.95687e-06 + 6 109.47 0.000722258 +---------------- Step 1205000 ----- CPU = 3999.7566 (sec) ---------------- +TotEng = -3380.6383 KinEng = 639.6126 Temp = 295.2891 +PotEng = -4020.2509 E_bond = 0.1324 E_angle = 1.5035 +E_dihed = 0.2375 E_impro = 0.0000 E_vdwl = 752.1792 +E_coul = 14738.3974 E_long = -19512.7009 Press = -862.2393 +Volume = 11148.9961 +SHAKE stats (type/ave/delta) on step 1210000 + 2 1.09005 2.94467e-06 + 4 0.945046 0 + 5 1.00005 7.21542e-06 + 6 109.47 0.000662178 +---------------- Step 1210000 ----- CPU = 4016.6558 (sec) ---------------- +TotEng = -3364.2416 KinEng = 625.1513 Temp = 288.6128 +PotEng = -3989.3929 E_bond = 1.0165 E_angle = 2.4118 +E_dihed = 0.1444 E_impro = 0.0000 E_vdwl = 758.9397 +E_coul = 14760.5767 E_long = -19512.4820 Press = -239.7055 +Volume = 11008.1937 +SHAKE stats (type/ave/delta) on step 1215000 + 2 1.08983 2.39807e-07 + 4 0.944849 0 + 5 0.999841 5.0137e-06 + 6 109.47 0.000436183 +---------------- Step 1215000 ----- CPU = 4033.6234 (sec) ---------------- +TotEng = -3408.1003 KinEng = 657.8813 Temp = 303.7232 +PotEng = -4065.9816 E_bond = 0.6003 E_angle = 2.9213 +E_dihed = 1.1005 E_impro = 0.0000 E_vdwl = 729.6357 +E_coul = 14712.1585 E_long = -19512.3980 Press = -1390.3027 +Volume = 11051.8268 +SHAKE stats (type/ave/delta) on step 1220000 + 2 1.09003 1.83882e-06 + 4 0.945024 0 + 5 1.00003 1.06825e-05 + 6 109.47 0.00117741 +---------------- Step 1220000 ----- CPU = 4050.6162 (sec) ---------------- +TotEng = -3328.7190 KinEng = 683.9196 Temp = 315.7443 +PotEng = -4012.6386 E_bond = 0.2421 E_angle = 1.7851 +E_dihed = 0.2643 E_impro = 0.0000 E_vdwl = 772.6352 +E_coul = 14724.5487 E_long = -19512.1141 Press = 285.2872 +Volume = 10856.8285 +SHAKE stats (type/ave/delta) on step 1225000 + 2 1.08993 1.168e-06 + 4 0.944943 0 + 5 0.999941 5.14157e-06 + 6 109.47 0.000586277 +---------------- Step 1225000 ----- CPU = 4067.5323 (sec) ---------------- +TotEng = -3305.1207 KinEng = 665.0008 Temp = 307.0101 +PotEng = -3970.1215 E_bond = 0.8073 E_angle = 3.2496 +E_dihed = 0.8047 E_impro = 0.0000 E_vdwl = 715.2011 +E_coul = 14824.3346 E_long = -19514.5188 Press = -878.0762 +Volume = 10967.0153 +SHAKE stats (type/ave/delta) on step 1230000 + 2 1.0899 5.26142e-07 + 4 0.944912 0 + 5 0.999908 4.20872e-06 + 6 109.47 0.000425138 +---------------- Step 1230000 ----- CPU = 4084.7170 (sec) ---------------- +TotEng = -3352.9715 KinEng = 655.9245 Temp = 302.8198 +PotEng = -4008.8959 E_bond = 0.1280 E_angle = 4.6325 +E_dihed = 0.3735 E_impro = 0.0000 E_vdwl = 783.6233 +E_coul = 14713.8541 E_long = -19511.5073 Press = 392.2416 +Volume = 10901.1386 +SHAKE stats (type/ave/delta) on step 1235000 + 2 1.09007 1.09587e-06 + 4 0.94506 1.22125e-15 + 5 1.00006 6.34984e-06 + 6 109.47 0.00055815 +---------------- Step 1235000 ----- CPU = 4101.8286 (sec) ---------------- +TotEng = -3375.5771 KinEng = 638.6807 Temp = 294.8589 +PotEng = -4014.2578 E_bond = 0.9128 E_angle = 2.4461 +E_dihed = 0.1050 E_impro = 0.0000 E_vdwl = 746.4149 +E_coul = 14745.2348 E_long = -19509.3714 Press = -753.5233 +Volume = 10922.3051 +SHAKE stats (type/ave/delta) on step 1240000 + 2 1.09008 5.31575e-06 + 4 0.945068 0 + 5 1.00007 9.03351e-06 + 6 109.47 0.000771018 +---------------- Step 1240000 ----- CPU = 4118.8085 (sec) ---------------- +TotEng = -3307.3720 KinEng = 673.3710 Temp = 310.8744 +PotEng = -3980.7430 E_bond = 0.5832 E_angle = 1.3126 +E_dihed = 0.0459 E_impro = 0.0000 E_vdwl = 812.4842 +E_coul = 14713.9100 E_long = -19509.0790 Press = 940.8002 +Volume = 11038.6618 +SHAKE stats (type/ave/delta) on step 1245000 + 2 1.09005 2.22863e-06 + 4 0.945041 0 + 5 1.00004 1.08672e-05 + 6 109.47 0.000607471 +---------------- Step 1245000 ----- CPU = 4135.3744 (sec) ---------------- +TotEng = -3329.2929 KinEng = 650.1761 Temp = 300.1660 +PotEng = -3979.4690 E_bond = 0.1792 E_angle = 2.9720 +E_dihed = 1.2032 E_impro = 0.0000 E_vdwl = 782.8168 +E_coul = 14745.3584 E_long = -19511.9986 Press = 357.8996 +Volume = 11034.5208 +SHAKE stats (type/ave/delta) on step 1250000 + 2 1.09003 1.75233e-06 + 4 0.945026 0 + 5 1.00003 1.87382e-05 + 6 109.47 0.00240497 +---------------- Step 1250000 ----- CPU = 4151.6819 (sec) ---------------- +TotEng = -3377.1064 KinEng = 642.1419 Temp = 296.4568 +PotEng = -4019.2483 E_bond = 0.2348 E_angle = 2.6435 +E_dihed = 0.0900 E_impro = 0.0000 E_vdwl = 805.1487 +E_coul = 14686.0317 E_long = -19513.3970 Press = 397.5666 +Volume = 11006.9292 +SHAKE stats (type/ave/delta) on step 1255000 + 2 1.09014 3.96723e-08 + 4 0.945124 0 + 5 1.00013 3.76994e-06 + 6 109.47 0.000346836 +---------------- Step 1255000 ----- CPU = 4166.5620 (sec) ---------------- +TotEng = -3330.0573 KinEng = 650.1238 Temp = 300.1418 +PotEng = -3980.1811 E_bond = 0.9421 E_angle = 2.8057 +E_dihed = 1.9481 E_impro = 0.0000 E_vdwl = 794.8077 +E_coul = 14729.4919 E_long = -19510.1766 Press = 369.7460 +Volume = 11173.8471 +SHAKE stats (type/ave/delta) on step 1260000 + 2 1.08992 2.19627e-06 + 4 0.944927 0 + 5 0.999925 7.15442e-06 + 6 109.47 0.000713246 +---------------- Step 1260000 ----- CPU = 4181.6751 (sec) ---------------- +TotEng = -3340.0391 KinEng = 656.3663 Temp = 303.0238 +PotEng = -3996.4055 E_bond = 0.3397 E_angle = 4.7720 +E_dihed = 0.7802 E_impro = 0.0000 E_vdwl = 799.5178 +E_coul = 14712.6268 E_long = -19514.4420 Press = 858.6152 +Volume = 10824.5699 +SHAKE stats (type/ave/delta) on step 1265000 + 2 1.09001 6.50018e-07 + 4 0.945006 0 + 5 1.00001 8.16393e-06 + 6 109.47 0.000631302 +---------------- Step 1265000 ----- CPU = 4196.9885 (sec) ---------------- +TotEng = -3317.4314 KinEng = 692.5194 Temp = 319.7145 +PotEng = -4009.9507 E_bond = 0.0599 E_angle = 5.8964 +E_dihed = 1.5204 E_impro = 0.0000 E_vdwl = 696.2283 +E_coul = 14797.1459 E_long = -19510.8016 Press = -1180.5719 +Volume = 10843.3225 +SHAKE stats (type/ave/delta) on step 1270000 + 2 1.09005 3.32452e-06 + 4 0.945041 0 + 5 1.00004 1.23018e-05 + 6 109.47 0.00132588 +---------------- Step 1270000 ----- CPU = 4212.2533 (sec) ---------------- +TotEng = -3354.0268 KinEng = 644.7746 Temp = 297.6723 +PotEng = -3998.8014 E_bond = 0.2350 E_angle = 3.7200 +E_dihed = 0.1696 E_impro = 0.0000 E_vdwl = 795.9048 +E_coul = 14713.7330 E_long = -19512.5638 Press = 755.5971 +Volume = 10779.9053 +SHAKE stats (type/ave/delta) on step 1275000 + 2 1.09012 1.22915e-06 + 4 0.945106 0 + 5 1.00011 4.27305e-06 + 6 109.47 0.000381594 +---------------- Step 1275000 ----- CPU = 4227.4729 (sec) ---------------- +TotEng = -3339.5825 KinEng = 663.3894 Temp = 306.2662 +PotEng = -4002.9719 E_bond = 0.2896 E_angle = 1.4150 +E_dihed = 0.1048 E_impro = 0.0000 E_vdwl = 762.9918 +E_coul = 14744.6096 E_long = -19512.3827 Press = 51.3486 +Volume = 10876.8331 +SHAKE stats (type/ave/delta) on step 1280000 + 2 1.08993 1.10275e-07 + 4 0.944938 0 + 5 0.999935 3.61685e-06 + 6 109.47 0.000349043 +---------------- Step 1280000 ----- CPU = 4244.5302 (sec) ---------------- +TotEng = -3327.3115 KinEng = 639.4149 Temp = 295.1979 +PotEng = -3966.7264 E_bond = 0.8477 E_angle = 4.1561 +E_dihed = 0.2279 E_impro = 0.0000 E_vdwl = 727.7035 +E_coul = 14809.3814 E_long = -19509.0429 Press = -539.7441 +Volume = 10932.8841 +SHAKE stats (type/ave/delta) on step 1285000 + 2 1.08998 1.33599e-07 + 4 0.94498 0 + 5 0.999979 3.53295e-06 + 6 109.47 0.000381119 +---------------- Step 1285000 ----- CPU = 4261.8270 (sec) ---------------- +TotEng = -3309.7965 KinEng = 681.8449 Temp = 314.7865 +PotEng = -3991.6414 E_bond = 0.4160 E_angle = 3.3326 +E_dihed = 0.3573 E_impro = 0.0000 E_vdwl = 699.4438 +E_coul = 14815.9830 E_long = -19511.1742 Press = -1412.7923 +Volume = 11013.2291 +SHAKE stats (type/ave/delta) on step 1290000 + 2 1.09007 5.1326e-07 + 4 0.94506 0 + 5 1.00006 8.5538e-06 + 6 109.47 0.000485333 +---------------- Step 1290000 ----- CPU = 4279.0419 (sec) ---------------- +TotEng = -3286.5769 KinEng = 651.0955 Temp = 300.5905 +PotEng = -3937.6724 E_bond = 0.5045 E_angle = 2.5481 +E_dihed = 1.2859 E_impro = 0.0000 E_vdwl = 744.1147 +E_coul = 14825.3852 E_long = -19511.5109 Press = -115.0227 +Volume = 11103.2531 +SHAKE stats (type/ave/delta) on step 1295000 + 2 1.08984 9.5923e-07 + 4 0.94486 0 + 5 0.999851 4.201e-06 + 6 109.47 0.000424283 +---------------- Step 1295000 ----- CPU = 4295.9445 (sec) ---------------- +TotEng = -3360.6946 KinEng = 607.9673 Temp = 280.6795 +PotEng = -3968.6618 E_bond = 0.0711 E_angle = 2.1179 +E_dihed = 1.3436 E_impro = 0.0000 E_vdwl = 782.3572 +E_coul = 14757.2147 E_long = -19511.7664 Press = 237.2891 +Volume = 10939.0622 +SHAKE stats (type/ave/delta) on step 1300000 + 2 1.09 8.10765e-08 + 4 0.945 0 + 5 1 3.46997e-06 + 6 109.47 0.000328789 +---------------- Step 1300000 ----- CPU = 4313.0608 (sec) ---------------- +TotEng = -3292.9692 KinEng = 652.6199 Temp = 301.2942 +PotEng = -3945.5891 E_bond = 0.0114 E_angle = 4.0290 +E_dihed = 0.3009 E_impro = 0.0000 E_vdwl = 711.2669 +E_coul = 14847.0658 E_long = -19508.2631 Press = -937.9886 +Volume = 11111.8658 +SHAKE stats (type/ave/delta) on step 1305000 + 2 1.08992 1.99337e-07 + 4 0.944929 1.55431e-15 + 5 0.999925 4.63987e-06 + 6 109.47 0.000447061 +---------------- Step 1305000 ----- CPU = 4330.3516 (sec) ---------------- +TotEng = -3329.5120 KinEng = 639.3403 Temp = 295.1634 +PotEng = -3968.8523 E_bond = 0.5207 E_angle = 3.2695 +E_dihed = 0.0771 E_impro = 0.0000 E_vdwl = 773.8483 +E_coul = 14766.5800 E_long = -19513.1478 Press = -62.8292 +Volume = 11190.0635 +SHAKE stats (type/ave/delta) on step 1310000 + 2 1.08996 2.7475e-07 + 4 0.944966 0 + 5 0.999964 4.62268e-06 + 6 109.47 0.0003615 +---------------- Step 1310000 ----- CPU = 4347.7385 (sec) ---------------- +TotEng = -3345.9710 KinEng = 635.8105 Temp = 293.5338 +PotEng = -3981.7815 E_bond = 0.0958 E_angle = 6.7976 +E_dihed = 0.1157 E_impro = 0.0000 E_vdwl = 792.7906 +E_coul = 14731.6454 E_long = -19513.2265 Press = 538.5291 +Volume = 11018.6303 +SHAKE stats (type/ave/delta) on step 1315000 + 2 1.08994 8.09638e-07 + 4 0.944946 0 + 5 0.999944 4.06715e-06 + 6 109.47 0.000408182 +---------------- Step 1315000 ----- CPU = 4364.7805 (sec) ---------------- +TotEng = -3249.2563 KinEng = 667.4977 Temp = 308.1628 +PotEng = -3916.7540 E_bond = 0.2753 E_angle = 5.4248 +E_dihed = 0.1912 E_impro = 0.0000 E_vdwl = 743.4788 +E_coul = 14845.3627 E_long = -19511.4869 Press = 398.7626 +Volume = 10941.3865 +SHAKE stats (type/ave/delta) on step 1320000 + 2 1.09 2.49049e-07 + 4 0.945002 0 + 5 1 4.61368e-06 + 6 109.47 0.000476868 +---------------- Step 1320000 ----- CPU = 4381.5448 (sec) ---------------- +TotEng = -3341.9017 KinEng = 639.8268 Temp = 295.3880 +PotEng = -3981.7285 E_bond = 1.4238 E_angle = 4.5686 +E_dihed = 1.5789 E_impro = 0.0000 E_vdwl = 703.0048 +E_coul = 14820.1874 E_long = -19512.4919 Press = -1583.4236 +Volume = 11164.2960 +SHAKE stats (type/ave/delta) on step 1325000 + 2 1.08996 1.64601e-06 + 4 0.944969 0 + 5 0.999969 1.19193e-05 + 6 109.47 0.000934042 +---------------- Step 1325000 ----- CPU = 4398.0755 (sec) ---------------- +TotEng = -3312.6059 KinEng = 680.6177 Temp = 314.2199 +PotEng = -3993.2236 E_bond = 0.5983 E_angle = 3.6581 +E_dihed = 1.3102 E_impro = 0.0000 E_vdwl = 810.0835 +E_coul = 14702.6151 E_long = -19511.4888 Press = 542.9704 +Volume = 11001.0002 +SHAKE stats (type/ave/delta) on step 1330000 + 2 1.09009 2.15071e-06 + 4 0.945078 0 + 5 1.00008 6.44079e-06 + 6 109.47 0.000484171 +---------------- Step 1330000 ----- CPU = 4414.7991 (sec) ---------------- +TotEng = -3320.0241 KinEng = 678.9788 Temp = 313.4633 +PotEng = -3999.0028 E_bond = 0.4529 E_angle = 1.6625 +E_dihed = 0.0884 E_impro = 0.0000 E_vdwl = 785.8691 +E_coul = 14725.7948 E_long = -19512.8705 Press = 497.8118 +Volume = 10810.0197 +SHAKE stats (type/ave/delta) on step 1335000 + 2 1.09002 5.11293e-07 + 4 0.945017 0 + 5 1.00002 7.00015e-06 + 6 109.47 0.000701367 +---------------- Step 1335000 ----- CPU = 4431.5764 (sec) ---------------- +TotEng = -3346.6344 KinEng = 628.6727 Temp = 290.2385 +PotEng = -3975.3071 E_bond = 0.5108 E_angle = 4.2151 +E_dihed = 1.5910 E_impro = 0.0000 E_vdwl = 765.2717 +E_coul = 14766.7463 E_long = -19513.6421 Press = -187.2133 +Volume = 11058.6043 +SHAKE stats (type/ave/delta) on step 1340000 + 2 1.09013 2.01836e-07 + 4 0.945115 0 + 5 1.00012 4.20579e-06 + 6 109.47 0.000384135 +---------------- Step 1340000 ----- CPU = 4447.9709 (sec) ---------------- +TotEng = -3379.6473 KinEng = 667.1140 Temp = 307.9857 +PotEng = -4046.7613 E_bond = 0.5782 E_angle = 5.1320 +E_dihed = 0.3365 E_impro = 0.0000 E_vdwl = 746.0514 +E_coul = 14713.8993 E_long = -19512.7587 Press = -1040.7709 +Volume = 11032.1502 +SHAKE stats (type/ave/delta) on step 1345000 + 2 1.09007 1.28196e-06 + 4 0.945057 0 + 5 1.00006 1.67316e-05 + 6 109.47 0.00133545 +---------------- Step 1345000 ----- CPU = 4465.2698 (sec) ---------------- +TotEng = -3343.7795 KinEng = 648.6506 Temp = 299.4617 +PotEng = -3992.4301 E_bond = 0.1684 E_angle = 1.6593 +E_dihed = 0.4351 E_impro = 0.0000 E_vdwl = 737.0015 +E_coul = 14778.8537 E_long = -19510.5481 Press = -648.6633 +Volume = 11012.2338 +SHAKE stats (type/ave/delta) on step 1350000 + 2 1.08994 1.49856e-06 + 4 0.944946 0 + 5 0.999943 7.90197e-06 + 6 109.47 0.000648912 +---------------- Step 1350000 ----- CPU = 4481.8588 (sec) ---------------- +TotEng = -3335.5277 KinEng = 656.5740 Temp = 303.1197 +PotEng = -3992.1016 E_bond = 0.4678 E_angle = 3.2575 +E_dihed = 0.6200 E_impro = 0.0000 E_vdwl = 804.2716 +E_coul = 14711.4991 E_long = -19512.2175 Press = 887.8891 +Volume = 10938.6673 +SHAKE stats (type/ave/delta) on step 1355000 + 2 1.08988 1.26019e-07 + 4 0.944895 0 + 5 0.99989 4.2558e-06 + 6 109.47 0.000375147 +---------------- Step 1355000 ----- CPU = 4498.5783 (sec) ---------------- +TotEng = -3274.7270 KinEng = 645.3893 Temp = 297.9560 +PotEng = -3920.1163 E_bond = 0.5614 E_angle = 1.7896 +E_dihed = 1.1020 E_impro = 0.0000 E_vdwl = 762.4661 +E_coul = 14826.1755 E_long = -19512.2109 Press = 475.7372 +Volume = 10999.0791 +SHAKE stats (type/ave/delta) on step 1360000 + 2 1.09002 2.07039e-06 + 4 0.945014 0 + 5 1.00002 5.22601e-06 + 6 109.47 0.000569496 +---------------- Step 1360000 ----- CPU = 4515.5054 (sec) ---------------- +TotEng = -3336.4621 KinEng = 630.7791 Temp = 291.2110 +PotEng = -3967.2412 E_bond = 0.5600 E_angle = 2.6657 +E_dihed = 0.6278 E_impro = 0.0000 E_vdwl = 750.9996 +E_coul = 14790.6575 E_long = -19512.7517 Press = -529.0266 +Volume = 11257.8501 +SHAKE stats (type/ave/delta) on step 1365000 + 2 1.08991 2.37986e-06 + 4 0.944919 0 + 5 0.999916 6.11161e-06 + 6 109.47 0.000629377 +---------------- Step 1365000 ----- CPU = 4532.4707 (sec) ---------------- +TotEng = -3371.2948 KinEng = 640.6440 Temp = 295.7653 +PotEng = -4011.9389 E_bond = 0.2083 E_angle = 2.2509 +E_dihed = 0.6433 E_impro = 0.0000 E_vdwl = 771.5768 +E_coul = 14724.9144 E_long = -19511.5326 Press = -163.9446 +Volume = 11037.3395 +SHAKE stats (type/ave/delta) on step 1370000 + 2 1.09004 2.09123e-07 + 4 0.945033 0 + 5 1.00004 3.72823e-06 + 6 109.47 0.000395174 +---------------- Step 1370000 ----- CPU = 4549.3568 (sec) ---------------- +TotEng = -3371.1083 KinEng = 637.4177 Temp = 294.2758 +PotEng = -4008.5260 E_bond = 0.5209 E_angle = 2.5176 +E_dihed = 1.7553 E_impro = 0.0000 E_vdwl = 787.5859 +E_coul = 14709.7804 E_long = -19510.6861 Press = 473.6130 +Volume = 10909.3442 +SHAKE stats (type/ave/delta) on step 1375000 + 2 1.08993 2.94153e-06 + 4 0.94494 0 + 5 0.999938 1.03332e-05 + 6 109.47 0.00128791 +---------------- Step 1375000 ----- CPU = 4566.1073 (sec) ---------------- +TotEng = -3376.3117 KinEng = 627.3979 Temp = 289.6500 +PotEng = -4003.7095 E_bond = 1.0980 E_angle = 2.8043 +E_dihed = 2.1035 E_impro = 0.0000 E_vdwl = 724.4394 +E_coul = 14777.4704 E_long = -19511.6251 Press = -573.2851 +Volume = 10849.4711 +SHAKE stats (type/ave/delta) on step 1380000 + 2 1.09002 1.07135e-06 + 4 0.945018 0 + 5 1.00002 8.43701e-06 + 6 109.47 0.000660947 +---------------- Step 1380000 ----- CPU = 4581.5782 (sec) ---------------- +TotEng = -3305.0042 KinEng = 664.6208 Temp = 306.8346 +PotEng = -3969.6249 E_bond = 0.2277 E_angle = 3.5079 +E_dihed = 1.9744 E_impro = 0.0000 E_vdwl = 798.6114 +E_coul = 14739.7758 E_long = -19513.7221 Press = 633.0909 +Volume = 11138.7893 +SHAKE stats (type/ave/delta) on step 1385000 + 2 1.09011 1.81331e-08 + 4 0.945095 0 + 5 1.0001 3.51298e-06 + 6 109.47 0.000352294 +---------------- Step 1385000 ----- CPU = 4597.6372 (sec) ---------------- +TotEng = -3336.5212 KinEng = 655.6242 Temp = 302.6812 +PotEng = -3992.1453 E_bond = 0.1235 E_angle = 4.9787 +E_dihed = 0.4289 E_impro = 0.0000 E_vdwl = 722.7586 +E_coul = 14791.9395 E_long = -19512.3745 Press = -976.7929 +Volume = 11060.4769 +SHAKE stats (type/ave/delta) on step 1390000 + 2 1.08994 5.10765e-07 + 4 0.94495 0 + 5 0.999948 4.40646e-06 + 6 109.47 0.00037591 +---------------- Step 1390000 ----- CPU = 4613.3327 (sec) ---------------- +TotEng = -3360.9543 KinEng = 637.1477 Temp = 294.1512 +PotEng = -3998.1020 E_bond = 1.1549 E_angle = 3.1026 +E_dihed = 0.5695 E_impro = 0.0000 E_vdwl = 845.1154 +E_coul = 14663.3461 E_long = -19511.3905 Press = 1001.8318 +Volume = 11140.8267 +SHAKE stats (type/ave/delta) on step 1395000 + 2 1.09004 1.0946e-06 + 4 0.945035 0 + 5 1.00004 5.15001e-06 + 6 109.47 0.000470357 +---------------- Step 1395000 ----- CPU = 4629.4712 (sec) ---------------- +TotEng = -3419.0157 KinEng = 617.7439 Temp = 285.1931 +PotEng = -4036.7597 E_bond = 2.0720 E_angle = 3.3480 +E_dihed = 0.6107 E_impro = 0.0000 E_vdwl = 805.6505 +E_coul = 14658.9929 E_long = -19507.4339 Press = 34.8216 +Volume = 11276.8955 +SHAKE stats (type/ave/delta) on step 1400000 + 2 1.08997 2.28824e-06 + 4 0.944976 0 + 5 0.999974 8.33078e-06 + 6 109.47 0.000972715 +---------------- Step 1400000 ----- CPU = 4644.8923 (sec) ---------------- +TotEng = -3363.0783 KinEng = 640.6159 Temp = 295.7523 +PotEng = -4003.6942 E_bond = 0.1921 E_angle = 6.4768 +E_dihed = 0.4797 E_impro = 0.0000 E_vdwl = 821.9320 +E_coul = 14679.4333 E_long = -19512.2081 Press = 1241.4700 +Volume = 10854.3208 +SHAKE stats (type/ave/delta) on step 1405000 + 2 1.08997 1.04288e-06 + 4 0.94497 0 + 5 0.999969 4.28725e-06 + 6 109.47 0.000412047 +---------------- Step 1405000 ----- CPU = 4661.2498 (sec) ---------------- +TotEng = -3315.5194 KinEng = 684.1495 Temp = 315.8504 +PotEng = -3999.6689 E_bond = 0.3572 E_angle = 4.6211 +E_dihed = 1.3301 E_impro = 0.0000 E_vdwl = 798.0987 +E_coul = 14707.4291 E_long = -19511.5052 Press = 859.0172 +Volume = 10826.2554 +SHAKE stats (type/ave/delta) on step 1410000 + 2 1.09003 2.00879e-06 + 4 0.945026 0 + 5 1.00003 4.59575e-06 + 6 109.47 0.000519838 +---------------- Step 1410000 ----- CPU = 4678.3209 (sec) ---------------- +TotEng = -3404.7531 KinEng = 642.6307 Temp = 296.6825 +PotEng = -4047.3838 E_bond = 0.4631 E_angle = 3.1914 +E_dihed = 0.2133 E_impro = 0.0000 E_vdwl = 794.9710 +E_coul = 14666.2760 E_long = -19512.4986 Press = 100.5795 +Volume = 10968.4983 +SHAKE stats (type/ave/delta) on step 1415000 + 2 1.08999 1.64442e-06 + 4 0.944993 0 + 5 0.999993 5.80841e-06 + 6 109.47 0.00038092 +---------------- Step 1415000 ----- CPU = 4695.4253 (sec) ---------------- +TotEng = -3345.7258 KinEng = 632.4381 Temp = 291.9769 +PotEng = -3978.1639 E_bond = 1.0650 E_angle = 2.9360 +E_dihed = 1.5773 E_impro = 0.0000 E_vdwl = 685.8524 +E_coul = 14841.6432 E_long = -19511.2378 Press = -1706.1382 +Volume = 11079.7242 +SHAKE stats (type/ave/delta) on step 1420000 + 2 1.09001 5.50219e-07 + 4 0.945009 0 + 5 1.00001 4.98462e-06 + 6 109.47 0.000451165 +---------------- Step 1420000 ----- CPU = 4712.6024 (sec) ---------------- +TotEng = -3344.9999 KinEng = 647.7443 Temp = 299.0433 +PotEng = -3992.7442 E_bond = 0.0642 E_angle = 4.6223 +E_dihed = 0.2127 E_impro = 0.0000 E_vdwl = 753.9884 +E_coul = 14758.5738 E_long = -19510.2056 Press = -289.0799 +Volume = 11004.3737 +SHAKE stats (type/ave/delta) on step 1425000 + 2 1.09003 1.80726e-06 + 4 0.945025 0 + 5 1.00003 6.13671e-06 + 6 109.47 0.000527727 +---------------- Step 1425000 ----- CPU = 4729.7382 (sec) ---------------- +TotEng = -3398.5093 KinEng = 620.2411 Temp = 286.3459 +PotEng = -4018.7505 E_bond = 0.0324 E_angle = 2.8965 +E_dihed = 0.3318 E_impro = 0.0000 E_vdwl = 770.5055 +E_coul = 14718.5696 E_long = -19511.0862 Press = -561.3880 +Volume = 11186.0265 +SHAKE stats (type/ave/delta) on step 1430000 + 2 1.09003 8.6165e-07 + 4 0.945029 7.77156e-16 + 5 1.00003 5.7192e-06 + 6 109.47 0.000526035 +---------------- Step 1430000 ----- CPU = 4746.8009 (sec) ---------------- +TotEng = -3356.6903 KinEng = 669.6625 Temp = 309.1622 +PotEng = -4026.3527 E_bond = 0.0916 E_angle = 2.4124 +E_dihed = 0.2874 E_impro = 0.0000 E_vdwl = 732.1952 +E_coul = 14748.5595 E_long = -19509.8988 Press = -595.0717 +Volume = 10785.5005 +SHAKE stats (type/ave/delta) on step 1435000 + 2 1.09 1.42764e-06 + 4 0.944999 0 + 5 0.999999 6.64548e-06 + 6 109.47 0.000503661 +---------------- Step 1435000 ----- CPU = 4763.6879 (sec) ---------------- +TotEng = -3345.4282 KinEng = 670.1845 Temp = 309.4032 +PotEng = -4015.6127 E_bond = 0.0599 E_angle = 3.5726 +E_dihed = 1.4346 E_impro = 0.0000 E_vdwl = 760.5222 +E_coul = 14729.8810 E_long = -19511.0831 Press = -600.7473 +Volume = 11189.1967 +SHAKE stats (type/ave/delta) on step 1440000 + 2 1.09004 3.7609e-06 + 4 0.945031 0 + 5 1.00003 1.47746e-05 + 6 109.47 0.001204 +---------------- Step 1440000 ----- CPU = 4780.8780 (sec) ---------------- +TotEng = -3341.7076 KinEng = 656.7635 Temp = 303.2072 +PotEng = -3998.4711 E_bond = 0.1697 E_angle = 4.2483 +E_dihed = 0.1342 E_impro = 0.0000 E_vdwl = 771.6964 +E_coul = 14735.6977 E_long = -19510.4174 Press = -191.5527 +Volume = 11119.0557 +SHAKE stats (type/ave/delta) on step 1445000 + 2 1.08999 1.07887e-06 + 4 0.944994 0 + 5 0.999994 5.31636e-06 + 6 109.47 0.000479929 +---------------- Step 1445000 ----- CPU = 4798.0940 (sec) ---------------- +TotEng = -3371.1122 KinEng = 665.2115 Temp = 307.1074 +PotEng = -4036.3237 E_bond = 0.3103 E_angle = 4.5777 +E_dihed = 0.9364 E_impro = 0.0000 E_vdwl = 762.2858 +E_coul = 14708.5166 E_long = -19512.9506 Press = -828.3593 +Volume = 11248.2110 +SHAKE stats (type/ave/delta) on step 1450000 + 2 1.09 2.67007e-06 + 4 0.945005 0 + 5 1.00001 6.90451e-06 + 6 109.47 0.000819737 +---------------- Step 1450000 ----- CPU = 4815.4791 (sec) ---------------- +TotEng = -3308.0790 KinEng = 665.5100 Temp = 307.2452 +PotEng = -3973.5891 E_bond = 0.3670 E_angle = 4.5005 +E_dihed = 0.3938 E_impro = 0.0000 E_vdwl = 764.8526 +E_coul = 14766.5780 E_long = -19510.2810 Press = 533.9428 +Volume = 10839.2006 +SHAKE stats (type/ave/delta) on step 1455000 + 2 1.09003 5.61628e-07 + 4 0.945028 0 + 5 1.00003 5.76872e-06 + 6 109.47 0.000836016 +---------------- Step 1455000 ----- CPU = 4832.8040 (sec) ---------------- +TotEng = -3297.2017 KinEng = 653.9874 Temp = 301.9255 +PotEng = -3951.1890 E_bond = 0.6270 E_angle = 3.4857 +E_dihed = 0.3373 E_impro = 0.0000 E_vdwl = 792.5570 +E_coul = 14763.6925 E_long = -19511.8885 Press = 951.0951 +Volume = 10953.7259 +SHAKE stats (type/ave/delta) on step 1460000 + 2 1.08993 2.94603e-07 + 4 0.944936 0 + 5 0.999933 6.06437e-06 + 6 109.47 0.000530265 +---------------- Step 1460000 ----- CPU = 4849.6527 (sec) ---------------- +TotEng = -3331.7842 KinEng = 661.7823 Temp = 305.5242 +PotEng = -3993.5664 E_bond = 0.6018 E_angle = 5.2940 +E_dihed = 0.8517 E_impro = 0.0000 E_vdwl = 735.2476 +E_coul = 14774.7236 E_long = -19510.2851 Press = -562.3979 +Volume = 10970.4133 +SHAKE stats (type/ave/delta) on step 1465000 + 2 1.09004 3.18131e-06 + 4 0.945036 0 + 5 1.00004 1.80921e-05 + 6 109.47 0.00120323 +---------------- Step 1465000 ----- CPU = 4867.3160 (sec) ---------------- +TotEng = -3298.3576 KinEng = 668.0210 Temp = 308.4044 +PotEng = -3966.3786 E_bond = 0.4990 E_angle = 2.6659 +E_dihed = 0.0362 E_impro = 0.0000 E_vdwl = 707.4518 +E_coul = 14835.8719 E_long = -19512.9033 Press = -435.1963 +Volume = 10795.1483 +SHAKE stats (type/ave/delta) on step 1470000 + 2 1.09004 2.53524e-07 + 4 0.945034 0 + 5 1.00004 4.38356e-06 + 6 109.47 0.00035154 +---------------- Step 1470000 ----- CPU = 4884.6512 (sec) ---------------- +TotEng = -3364.9706 KinEng = 678.2042 Temp = 313.1057 +PotEng = -4043.1749 E_bond = 0.1380 E_angle = 3.3396 +E_dihed = 3.6290 E_impro = 0.0000 E_vdwl = 785.3865 +E_coul = 14676.1706 E_long = -19511.8387 Press = 23.5872 +Volume = 10886.5849 +SHAKE stats (type/ave/delta) on step 1475000 + 2 1.08999 1.77067e-06 + 4 0.944989 0 + 5 0.99999 8.82264e-06 + 6 109.47 0.000814072 +---------------- Step 1475000 ----- CPU = 4902.0756 (sec) ---------------- +TotEng = -3330.0737 KinEng = 661.5195 Temp = 305.4029 +PotEng = -3991.5932 E_bond = 1.3434 E_angle = 4.5130 +E_dihed = 1.0185 E_impro = 0.0000 E_vdwl = 776.5688 +E_coul = 14735.4676 E_long = -19510.5045 Press = 354.3796 +Volume = 11018.4910 +SHAKE stats (type/ave/delta) on step 1480000 + 2 1.09002 2.23011e-06 + 4 0.945016 0 + 5 1.00002 1.10681e-05 + 6 109.47 0.00106556 +---------------- Step 1480000 ----- CPU = 4919.1346 (sec) ---------------- +TotEng = -3387.1743 KinEng = 644.1622 Temp = 297.3896 +PotEng = -4031.3365 E_bond = 0.5999 E_angle = 4.7436 +E_dihed = 0.1400 E_impro = 0.0000 E_vdwl = 766.0203 +E_coul = 14706.2320 E_long = -19509.0722 Press = -100.0568 +Volume = 10844.5646 +SHAKE stats (type/ave/delta) on step 1485000 + 2 1.09004 3.32366e-06 + 4 0.945036 0 + 5 1.00004 8.15329e-06 + 6 109.47 0.000672061 +---------------- Step 1485000 ----- CPU = 4936.2411 (sec) ---------------- +TotEng = -3347.3696 KinEng = 652.9891 Temp = 301.4647 +PotEng = -4000.3587 E_bond = 0.5612 E_angle = 3.6763 +E_dihed = 0.7914 E_impro = 0.0000 E_vdwl = 800.8070 +E_coul = 14705.1478 E_long = -19511.3424 Press = 711.9240 +Volume = 10890.2181 +SHAKE stats (type/ave/delta) on step 1490000 + 2 1.09008 1.10374e-06 + 4 0.945069 0 + 5 1.00007 8.40975e-06 + 6 109.47 0.000710973 +---------------- Step 1490000 ----- CPU = 4953.6271 (sec) ---------------- +TotEng = -3330.0096 KinEng = 673.4195 Temp = 310.8967 +PotEng = -4003.4291 E_bond = 0.7807 E_angle = 5.7890 +E_dihed = 1.2407 E_impro = 0.0000 E_vdwl = 717.7929 +E_coul = 14782.8979 E_long = -19511.9303 Press = -1124.5857 +Volume = 11019.9101 +SHAKE stats (type/ave/delta) on step 1495000 + 2 1.09 1.27613e-06 + 4 0.945004 0 + 5 1 8.03862e-06 + 6 109.47 0.000478975 +---------------- Step 1495000 ----- CPU = 4971.0772 (sec) ---------------- +TotEng = -3340.4628 KinEng = 689.0498 Temp = 318.1127 +PotEng = -4029.5126 E_bond = 1.4426 E_angle = 1.7661 +E_dihed = 0.4919 E_impro = 0.0000 E_vdwl = 807.7765 +E_coul = 14669.8743 E_long = -19510.8641 Press = 705.7548 +Volume = 10785.2964 +SHAKE stats (type/ave/delta) on step 1500000 + 2 1.09 2.6619e-07 + 4 0.945004 0 + 5 1 6.70489e-06 + 6 109.47 0.000606729 +---------------- Step 1500000 ----- CPU = 4988.0746 (sec) ---------------- +TotEng = -3357.5716 KinEng = 658.0766 Temp = 303.8134 +PotEng = -4015.6482 E_bond = 0.0480 E_angle = 4.5279 +E_dihed = 1.3284 E_impro = 0.0000 E_vdwl = 705.8331 +E_coul = 14784.2653 E_long = -19511.6509 Press = -1481.5557 +Volume = 11123.9014 +SHAKE stats (type/ave/delta) on step 1505000 + 2 1.08993 4.56309e-07 + 4 0.944938 0 + 5 0.999935 3.86808e-06 + 6 109.47 0.000390133 +---------------- Step 1505000 ----- CPU = 5004.1950 (sec) ---------------- +TotEng = -3326.6485 KinEng = 624.5387 Temp = 288.3300 +PotEng = -3951.1873 E_bond = 0.1192 E_angle = 5.8887 +E_dihed = 1.4379 E_impro = 0.0000 E_vdwl = 762.2533 +E_coul = 14791.0006 E_long = -19511.8869 Press = 138.7611 +Volume = 10956.6247 +SHAKE stats (type/ave/delta) on step 1510000 + 2 1.09003 3.89446e-07 + 4 0.945024 0 + 5 1.00003 5.38752e-06 + 6 109.47 0.000575378 +---------------- Step 1510000 ----- CPU = 5020.3084 (sec) ---------------- +TotEng = -3356.5624 KinEng = 649.6104 Temp = 299.9048 +PotEng = -4006.1728 E_bond = 0.4267 E_angle = 3.2960 +E_dihed = 0.1167 E_impro = 0.0000 E_vdwl = 784.7261 +E_coul = 14717.7689 E_long = -19512.5072 Press = 383.1598 +Volume = 10920.8748 +SHAKE stats (type/ave/delta) on step 1515000 + 2 1.08986 5.79269e-07 + 4 0.944878 0 + 5 0.999872 4.34952e-06 + 6 109.47 0.000371935 +---------------- Step 1515000 ----- CPU = 5036.3683 (sec) ---------------- +TotEng = -3311.4013 KinEng = 672.9869 Temp = 310.6970 +PotEng = -3984.3882 E_bond = 0.8598 E_angle = 5.3212 +E_dihed = 1.3753 E_impro = 0.0000 E_vdwl = 771.2639 +E_coul = 14750.1950 E_long = -19513.4033 Press = 354.2624 +Volume = 10826.0797 +SHAKE stats (type/ave/delta) on step 1520000 + 2 1.08996 6.15353e-07 + 4 0.944965 0 + 5 0.999964 5.63646e-06 + 6 109.47 0.000490335 +---------------- Step 1520000 ----- CPU = 5052.5286 (sec) ---------------- +TotEng = -3362.1391 KinEng = 659.1127 Temp = 304.2917 +PotEng = -4021.2518 E_bond = 0.1670 E_angle = 4.4238 +E_dihed = 1.4245 E_impro = 0.0000 E_vdwl = 812.7367 +E_coul = 14670.8368 E_long = -19510.8406 Press = 1038.5509 +Volume = 10805.5770 +SHAKE stats (type/ave/delta) on step 1525000 + 2 1.08999 1.77472e-06 + 4 0.944992 0 + 5 0.999991 5.68833e-06 + 6 109.47 0.000519422 +---------------- Step 1525000 ----- CPU = 5068.1042 (sec) ---------------- +TotEng = -3352.3694 KinEng = 649.5328 Temp = 299.8690 +PotEng = -4001.9022 E_bond = 0.3882 E_angle = 7.2478 +E_dihed = 0.9159 E_impro = 0.0000 E_vdwl = 747.2542 +E_coul = 14752.7180 E_long = -19510.4263 Press = -258.7759 +Volume = 10896.2845 +SHAKE stats (type/ave/delta) on step 1530000 + 2 1.08999 2.44445e-06 + 4 0.944992 0 + 5 0.999993 4.08206e-06 + 6 109.47 0.000514576 +---------------- Step 1530000 ----- CPU = 5084.9562 (sec) ---------------- +TotEng = -3359.0809 KinEng = 631.7198 Temp = 291.6453 +PotEng = -3990.8007 E_bond = 0.3683 E_angle = 4.5633 +E_dihed = 1.1730 E_impro = 0.0000 E_vdwl = 744.4486 +E_coul = 14769.6772 E_long = -19511.0311 Press = -499.9561 +Volume = 11140.8415 +SHAKE stats (type/ave/delta) on step 1535000 + 2 1.08999 4.12738e-07 + 4 0.944994 0 + 5 0.999995 3.84578e-06 + 6 109.47 0.00036088 +---------------- Step 1535000 ----- CPU = 5101.9893 (sec) ---------------- +TotEng = -3347.3954 KinEng = 636.7839 Temp = 293.9832 +PotEng = -3984.1793 E_bond = 2.2573 E_angle = 2.3546 +E_dihed = 2.2874 E_impro = 0.0000 E_vdwl = 789.3181 +E_coul = 14731.6054 E_long = -19512.0021 Press = 215.8477 +Volume = 10959.7521 +SHAKE stats (type/ave/delta) on step 1540000 + 2 1.09005 2.12023e-06 + 4 0.945044 0 + 5 1.00005 8.88747e-06 + 6 109.47 0.000822795 +---------------- Step 1540000 ----- CPU = 5118.5530 (sec) ---------------- +TotEng = -3321.0530 KinEng = 668.9883 Temp = 308.8510 +PotEng = -3990.0412 E_bond = 0.5671 E_angle = 2.9386 +E_dihed = 0.1711 E_impro = 0.0000 E_vdwl = 776.9020 +E_coul = 14740.9206 E_long = -19511.5406 Press = 159.0924 +Volume = 11096.1847 +SHAKE stats (type/ave/delta) on step 1545000 + 2 1.08988 1.89029e-06 + 4 0.944895 0 + 5 0.99989 6.67236e-06 + 6 109.47 0.000724623 +---------------- Step 1545000 ----- CPU = 5135.5796 (sec) ---------------- +TotEng = -3349.7184 KinEng = 653.9314 Temp = 301.8997 +PotEng = -4003.6498 E_bond = 0.0282 E_angle = 2.3169 +E_dihed = 0.1166 E_impro = 0.0000 E_vdwl = 815.2879 +E_coul = 14690.3978 E_long = -19511.7973 Press = 920.7949 +Volume = 10992.8621 +SHAKE stats (type/ave/delta) on step 1550000 + 2 1.08996 2.27753e-06 + 4 0.944972 7.77156e-16 + 5 0.999966 9.54065e-06 + 6 109.47 0.000783414 +---------------- Step 1550000 ----- CPU = 5152.9222 (sec) ---------------- +TotEng = -3329.6839 KinEng = 655.3843 Temp = 302.5704 +PotEng = -3985.0682 E_bond = 0.2091 E_angle = 2.8091 +E_dihed = 0.0740 E_impro = 0.0000 E_vdwl = 762.6817 +E_coul = 14759.9800 E_long = -19510.8221 Press = -200.4377 +Volume = 11100.1570 +SHAKE stats (type/ave/delta) on step 1555000 + 2 1.0901 6.56419e-07 + 4 0.945082 0 + 5 1.00009 5.8052e-06 + 6 109.47 0.000489048 +---------------- Step 1555000 ----- CPU = 5170.5735 (sec) ---------------- +TotEng = -3314.6086 KinEng = 645.2326 Temp = 297.8837 +PotEng = -3959.8412 E_bond = 0.0367 E_angle = 2.5868 +E_dihed = 0.7841 E_impro = 0.0000 E_vdwl = 812.2033 +E_coul = 14732.6057 E_long = -19508.0578 Press = 548.9424 +Volume = 11241.3404 +SHAKE stats (type/ave/delta) on step 1560000 + 2 1.0901 3.96821e-06 + 4 0.945086 0 + 5 1.00009 1.03107e-05 + 6 109.47 0.000651399 +---------------- Step 1560000 ----- CPU = 5188.0340 (sec) ---------------- +TotEng = -3367.9175 KinEng = 636.2696 Temp = 293.7458 +PotEng = -4004.1870 E_bond = 0.1138 E_angle = 4.4702 +E_dihed = 1.2103 E_impro = 0.0000 E_vdwl = 714.4289 +E_coul = 14787.2105 E_long = -19511.6206 Press = -1240.1552 +Volume = 11001.1893 +SHAKE stats (type/ave/delta) on step 1565000 + 2 1.09006 7.0968e-07 + 4 0.945055 0 + 5 1.00006 6.13396e-06 + 6 109.47 0.000498819 +---------------- Step 1565000 ----- CPU = 5205.0310 (sec) ---------------- +TotEng = -3394.4147 KinEng = 648.1403 Temp = 299.2261 +PotEng = -4042.5550 E_bond = 0.3180 E_angle = 2.4041 +E_dihed = 1.0388 E_impro = 0.0000 E_vdwl = 811.7877 +E_coul = 14651.4709 E_long = -19509.5745 Press = 835.1614 +Volume = 10763.1207 +SHAKE stats (type/ave/delta) on step 1570000 + 2 1.08984 1.11103e-06 + 4 0.944863 0 + 5 0.999856 7.34246e-06 + 6 109.47 0.000685819 +---------------- Step 1570000 ----- CPU = 5222.0938 (sec) ---------------- +TotEng = -3274.2840 KinEng = 701.9707 Temp = 324.0779 +PotEng = -3976.2547 E_bond = 0.3692 E_angle = 6.2032 +E_dihed = 0.7305 E_impro = 0.0000 E_vdwl = 763.4079 +E_coul = 14764.7971 E_long = -19511.7627 Press = 235.8734 +Volume = 10924.3217 +SHAKE stats (type/ave/delta) on step 1575000 + 2 1.08994 6.37307e-06 + 4 0.94495 0 + 5 0.999948 1.52975e-05 + 6 109.47 0.00142953 +---------------- Step 1575000 ----- CPU = 5239.5471 (sec) ---------------- +TotEng = -3359.6749 KinEng = 633.2036 Temp = 292.3303 +PotEng = -3992.8785 E_bond = 0.2324 E_angle = 3.5638 +E_dihed = 0.0389 E_impro = 0.0000 E_vdwl = 728.4018 +E_coul = 14786.1559 E_long = -19511.2713 Press = -1080.7124 +Volume = 11154.6396 +SHAKE stats (type/ave/delta) on step 1580000 + 2 1.08998 3.49438e-07 + 4 0.944982 0 + 5 0.999982 4.75616e-06 + 6 109.47 0.00041482 +---------------- Step 1580000 ----- CPU = 5256.6838 (sec) ---------------- +TotEng = -3311.2834 KinEng = 678.8945 Temp = 313.4244 +PotEng = -3990.1779 E_bond = 1.0571 E_angle = 3.8654 +E_dihed = 0.2461 E_impro = 0.0000 E_vdwl = 799.6578 +E_coul = 14714.6395 E_long = -19509.6438 Press = 673.8405 +Volume = 11073.8422 +SHAKE stats (type/ave/delta) on step 1585000 + 2 1.09006 1.81753e-06 + 4 0.945049 0 + 5 1.00005 1.1571e-05 + 6 109.47 0.000897374 +---------------- Step 1585000 ----- CPU = 5273.5998 (sec) ---------------- +TotEng = -3288.1563 KinEng = 673.2831 Temp = 310.8337 +PotEng = -3961.4394 E_bond = 0.4066 E_angle = 5.4528 +E_dihed = 0.4085 E_impro = 0.0000 E_vdwl = 720.8861 +E_coul = 14820.3724 E_long = -19508.9658 Press = -927.4179 +Volume = 11071.9948 +SHAKE stats (type/ave/delta) on step 1590000 + 2 1.09006 6.25667e-08 + 4 0.945053 0 + 5 1.00006 3.71206e-06 + 6 109.47 0.000338569 +---------------- Step 1590000 ----- CPU = 5290.2741 (sec) ---------------- +TotEng = -3268.5159 KinEng = 669.1437 Temp = 308.9227 +PotEng = -3937.6596 E_bond = 2.2356 E_angle = 3.2959 +E_dihed = 1.6050 E_impro = 0.0000 E_vdwl = 728.6985 +E_coul = 14837.4876 E_long = -19510.9822 Press = -483.8740 +Volume = 10988.3789 +SHAKE stats (type/ave/delta) on step 1595000 + 2 1.09005 2.90893e-06 + 4 0.945045 0 + 5 1.00005 1.08055e-05 + 6 109.47 0.000970603 +---------------- Step 1595000 ----- CPU = 5307.3021 (sec) ---------------- +TotEng = -3415.5456 KinEng = 630.2480 Temp = 290.9658 +PotEng = -4045.7935 E_bond = 0.1341 E_angle = 2.8348 +E_dihed = 0.3901 E_impro = 0.0000 E_vdwl = 718.6158 +E_coul = 14746.6582 E_long = -19514.4264 Press = -1474.4312 +Volume = 11005.0703 +SHAKE stats (type/ave/delta) on step 1600000 + 2 1.08986 1.3146e-06 + 4 0.944879 0 + 5 0.999874 1.04078e-05 + 6 109.47 0.000854068 +---------------- Step 1600000 ----- CPU = 5323.8757 (sec) ---------------- +TotEng = -3318.0703 KinEng = 642.1582 Temp = 296.4644 +PotEng = -3960.2286 E_bond = 1.0943 E_angle = 3.9434 +E_dihed = 0.2616 E_impro = 0.0000 E_vdwl = 789.7179 +E_coul = 14754.9881 E_long = -19510.2338 Press = 108.0960 +Volume = 11277.8324 +SHAKE stats (type/ave/delta) on step 1605000 + 2 1.08995 7.13141e-07 + 4 0.944961 0 + 5 0.999958 4.44848e-06 + 6 109.47 0.000416084 +---------------- Step 1605000 ----- CPU = 5340.6574 (sec) ---------------- +TotEng = -3354.4063 KinEng = 645.9999 Temp = 298.2380 +PotEng = -4000.4062 E_bond = 0.0353 E_angle = 4.9333 +E_dihed = 1.1554 E_impro = 0.0000 E_vdwl = 805.6135 +E_coul = 14699.3875 E_long = -19511.5311 Press = 677.9926 +Volume = 10990.9982 +SHAKE stats (type/ave/delta) on step 1610000 + 2 1.09002 3.15144e-06 + 4 0.945022 0 + 5 1.00002 1.40003e-05 + 6 109.47 0.00128645 +---------------- Step 1610000 ----- CPU = 5357.8596 (sec) ---------------- +TotEng = -3366.1967 KinEng = 626.7723 Temp = 289.3611 +PotEng = -3992.9690 E_bond = 0.0239 E_angle = 4.1724 +E_dihed = 0.7622 E_impro = 0.0000 E_vdwl = 786.1754 +E_coul = 14725.9486 E_long = -19510.0515 Press = 329.3927 +Volume = 10919.0335 +SHAKE stats (type/ave/delta) on step 1615000 + 2 1.08994 3.28874e-06 + 4 0.94495 0 + 5 0.999947 9.23108e-06 + 6 109.47 0.00077618 +---------------- Step 1615000 ----- CPU = 5374.4910 (sec) ---------------- +TotEng = -3366.5581 KinEng = 649.5779 Temp = 299.8898 +PotEng = -4016.1360 E_bond = 1.4314 E_angle = 3.0221 +E_dihed = 0.5648 E_impro = 0.0000 E_vdwl = 795.0188 +E_coul = 14694.9165 E_long = -19511.0895 Press = 158.7157 +Volume = 10969.5819 +SHAKE stats (type/ave/delta) on step 1620000 + 2 1.09005 8.77982e-07 + 4 0.94504 0 + 5 1.00004 4.23366e-06 + 6 109.47 0.000414789 +---------------- Step 1620000 ----- CPU = 5391.4870 (sec) ---------------- +TotEng = -3372.7346 KinEng = 660.2807 Temp = 304.8310 +PotEng = -4033.0153 E_bond = 0.3098 E_angle = 5.9725 +E_dihed = 0.6560 E_impro = 0.0000 E_vdwl = 737.5920 +E_coul = 14736.4706 E_long = -19514.0162 Press = -808.4806 +Volume = 10887.7456 +SHAKE stats (type/ave/delta) on step 1625000 + 2 1.08992 2.91545e-07 + 4 0.944932 0 + 5 0.999929 5.18996e-06 + 6 109.47 0.000404676 +---------------- Step 1625000 ----- CPU = 5408.8613 (sec) ---------------- +TotEng = -3421.4745 KinEng = 619.2858 Temp = 285.9049 +PotEng = -4040.7602 E_bond = 0.7124 E_angle = 6.5862 +E_dihed = 1.3782 E_impro = 0.0000 E_vdwl = 764.9103 +E_coul = 14697.7343 E_long = -19512.0816 Press = 301.4357 +Volume = 10600.0727 +SHAKE stats (type/ave/delta) on step 1630000 + 2 1.09003 3.36745e-06 + 4 0.945029 0 + 5 1.00003 1.4341e-05 + 6 109.47 0.000816005 +---------------- Step 1630000 ----- CPU = 5425.0370 (sec) ---------------- +TotEng = -3332.7050 KinEng = 669.6876 Temp = 309.1738 +PotEng = -4002.3927 E_bond = 1.6760 E_angle = 6.5830 +E_dihed = 0.7907 E_impro = 0.0000 E_vdwl = 809.4883 +E_coul = 14691.5002 E_long = -19512.4309 Press = 718.1223 +Volume = 10987.8774 +SHAKE stats (type/ave/delta) on step 1635000 + 2 1.08981 1.79623e-06 + 4 0.944839 0 + 5 0.999829 8.52723e-06 + 6 109.47 0.000823389 +---------------- Step 1635000 ----- CPU = 5440.8359 (sec) ---------------- +TotEng = -3391.0752 KinEng = 641.2008 Temp = 296.0224 +PotEng = -4032.2761 E_bond = 0.3314 E_angle = 5.2583 +E_dihed = 0.2201 E_impro = 0.0000 E_vdwl = 816.0251 +E_coul = 14655.8345 E_long = -19509.9454 Press = 799.4655 +Volume = 10905.3135 +SHAKE stats (type/ave/delta) on step 1640000 + 2 1.09001 9.03675e-07 + 4 0.945006 0 + 5 1.00001 4.87189e-06 + 6 109.47 0.000532824 +---------------- Step 1640000 ----- CPU = 5456.8440 (sec) ---------------- +TotEng = -3352.0332 KinEng = 638.8396 Temp = 294.9323 +PotEng = -3990.8728 E_bond = 1.0321 E_angle = 3.9937 +E_dihed = 0.7137 E_impro = 0.0000 E_vdwl = 799.3665 +E_coul = 14717.3254 E_long = -19513.3042 Press = 543.2657 +Volume = 11013.9249 +SHAKE stats (type/ave/delta) on step 1645000 + 2 1.09 1.52627e-06 + 4 0.945001 0 + 5 1 4.9211e-06 + 6 109.47 0.000492965 +---------------- Step 1645000 ----- CPU = 5472.5780 (sec) ---------------- +TotEng = -3341.7694 KinEng = 670.0589 Temp = 309.3452 +PotEng = -4011.8283 E_bond = 0.4004 E_angle = 4.0821 +E_dihed = 1.3736 E_impro = 0.0000 E_vdwl = 794.3560 +E_coul = 14702.6196 E_long = -19514.6601 Press = 372.0511 +Volume = 10976.2991 +SHAKE stats (type/ave/delta) on step 1650000 + 2 1.09002 1.43881e-06 + 4 0.945017 0 + 5 1.00002 7.48946e-06 + 6 109.47 0.000684706 +---------------- Step 1650000 ----- CPU = 5488.3463 (sec) ---------------- +TotEng = -3292.1356 KinEng = 674.4865 Temp = 311.3893 +PotEng = -3966.6221 E_bond = 1.1335 E_angle = 3.8953 +E_dihed = 0.9270 E_impro = 0.0000 E_vdwl = 750.1577 +E_coul = 14787.6687 E_long = -19510.4044 Press = -315.3220 +Volume = 11018.5450 +SHAKE stats (type/ave/delta) on step 1655000 + 2 1.08998 7.49069e-07 + 4 0.944982 0 + 5 0.999982 4.52476e-06 + 6 109.47 0.000373337 +---------------- Step 1655000 ----- CPU = 5505.2128 (sec) ---------------- +TotEng = -3318.0214 KinEng = 663.7802 Temp = 306.4466 +PotEng = -3981.8016 E_bond = 0.2145 E_angle = 6.3681 +E_dihed = 0.4890 E_impro = 0.0000 E_vdwl = 807.8784 +E_coul = 14715.3390 E_long = -19512.0907 Press = 872.1735 +Volume = 10850.1581 +SHAKE stats (type/ave/delta) on step 1660000 + 2 1.08997 2.52895e-06 + 4 0.944972 0 + 5 0.999971 1.27576e-05 + 6 109.47 0.00087048 +---------------- Step 1660000 ----- CPU = 5522.3006 (sec) ---------------- +TotEng = -3296.6427 KinEng = 659.2938 Temp = 304.3753 +PotEng = -3955.9365 E_bond = 0.2621 E_angle = 4.7056 +E_dihed = 0.6596 E_impro = 0.0000 E_vdwl = 700.2381 +E_coul = 14851.3863 E_long = -19513.1882 Press = -1184.8399 +Volume = 11124.8522 +SHAKE stats (type/ave/delta) on step 1665000 + 2 1.09001 3.26895e-06 + 4 0.945003 0 + 5 1 5.64206e-06 + 6 109.47 0.000634067 +---------------- Step 1665000 ----- CPU = 5539.2308 (sec) ---------------- +TotEng = -3331.4338 KinEng = 668.1690 Temp = 308.4727 +PotEng = -3999.6027 E_bond = 1.1099 E_angle = 5.1357 +E_dihed = 1.0282 E_impro = 0.0000 E_vdwl = 810.1013 +E_coul = 14695.7993 E_long = -19512.7772 Press = 668.4926 +Volume = 10966.2894 +SHAKE stats (type/ave/delta) on step 1670000 + 2 1.08996 1.5487e-06 + 4 0.944964 0 + 5 0.999962 5.97774e-06 + 6 109.47 0.000461667 +---------------- Step 1670000 ----- CPU = 5555.9532 (sec) ---------------- +TotEng = -3322.7261 KinEng = 647.4846 Temp = 298.9234 +PotEng = -3970.2108 E_bond = 0.0501 E_angle = 3.9012 +E_dihed = 1.2632 E_impro = 0.0000 E_vdwl = 744.7793 +E_coul = 14790.9451 E_long = -19511.1498 Press = -614.1045 +Volume = 11095.8640 +SHAKE stats (type/ave/delta) on step 1675000 + 2 1.08999 7.26985e-07 + 4 0.944993 0 + 5 0.999993 4.23e-06 + 6 109.47 0.000369392 +---------------- Step 1675000 ----- CPU = 5573.3791 (sec) ---------------- +TotEng = -3377.2793 KinEng = 656.4698 Temp = 303.0716 +PotEng = -4033.7492 E_bond = 1.3112 E_angle = 4.1470 +E_dihed = 1.1318 E_impro = 0.0000 E_vdwl = 759.3931 +E_coul = 14710.1295 E_long = -19509.8619 Press = -295.0212 +Volume = 10756.2157 +SHAKE stats (type/ave/delta) on step 1680000 + 2 1.08996 1.51042e-06 + 4 0.944968 0 + 5 0.999966 5.41613e-06 + 6 109.47 0.000564416 +---------------- Step 1680000 ----- CPU = 5590.1872 (sec) ---------------- +TotEng = -3328.2173 KinEng = 671.4419 Temp = 309.9837 +PotEng = -3999.6592 E_bond = 0.1848 E_angle = 3.9643 +E_dihed = 0.6865 E_impro = 0.0000 E_vdwl = 776.4096 +E_coul = 14729.2793 E_long = -19510.1838 Press = 129.3956 +Volume = 11065.8052 +SHAKE stats (type/ave/delta) on step 1685000 + 2 1.08991 2.07159e-06 + 4 0.944924 0 + 5 0.99992 5.45498e-06 + 6 109.47 0.000627154 +---------------- Step 1685000 ----- CPU = 5607.4215 (sec) ---------------- +TotEng = -3352.5382 KinEng = 644.0858 Temp = 297.3543 +PotEng = -3996.6240 E_bond = 1.3998 E_angle = 3.8947 +E_dihed = 0.8410 E_impro = 0.0000 E_vdwl = 773.3862 +E_coul = 14735.0214 E_long = -19511.1671 Press = -299.0852 +Volume = 11073.2521 +SHAKE stats (type/ave/delta) on step 1690000 + 2 1.09009 1.59032e-06 + 4 0.945081 0 + 5 1.00009 1.13748e-05 + 6 109.47 0.000979151 +---------------- Step 1690000 ----- CPU = 5624.3855 (sec) ---------------- +TotEng = -3332.6600 KinEng = 668.2825 Temp = 308.5251 +PotEng = -4000.9425 E_bond = 0.0630 E_angle = 5.8055 +E_dihed = 0.4116 E_impro = 0.0000 E_vdwl = 739.3078 +E_coul = 14763.8278 E_long = -19510.3583 Press = -671.7009 +Volume = 10996.0940 +SHAKE stats (type/ave/delta) on step 1695000 + 2 1.09008 5.2161e-07 + 4 0.945073 0 + 5 1.00008 7.46266e-06 + 6 109.47 0.000519396 +---------------- Step 1695000 ----- CPU = 5641.1730 (sec) ---------------- +TotEng = -3354.8809 KinEng = 632.1948 Temp = 291.8646 +PotEng = -3987.0758 E_bond = 1.2056 E_angle = 5.2277 +E_dihed = 0.9380 E_impro = 0.0000 E_vdwl = 727.2634 +E_coul = 14791.3613 E_long = -19513.0718 Press = -719.4575 +Volume = 10792.8994 +SHAKE stats (type/ave/delta) on step 1700000 + 2 1.09005 1.23171e-06 + 4 0.945039 0 + 5 1.00004 4.15801e-06 + 6 109.47 0.000405567 +---------------- Step 1700000 ----- CPU = 5658.2265 (sec) ---------------- +TotEng = -3334.2237 KinEng = 647.6063 Temp = 298.9796 +PotEng = -3981.8301 E_bond = 0.9008 E_angle = 6.2423 +E_dihed = 0.5710 E_impro = 0.0000 E_vdwl = 780.8285 +E_coul = 14740.0812 E_long = -19510.4539 Press = 377.1120 +Volume = 10984.4252 +SHAKE stats (type/ave/delta) on step 1705000 + 2 1.09009 1.91783e-06 + 4 0.94508 0 + 5 1.00009 4.75885e-06 + 6 109.47 0.000427262 +---------------- Step 1705000 ----- CPU = 5675.1531 (sec) ---------------- +TotEng = -3332.6864 KinEng = 631.3246 Temp = 291.4628 +PotEng = -3964.0110 E_bond = 0.3776 E_angle = 3.3181 +E_dihed = 1.1761 E_impro = 0.0000 E_vdwl = 741.3019 +E_coul = 14800.1523 E_long = -19510.3371 Press = -294.2137 +Volume = 10966.7739 +SHAKE stats (type/ave/delta) on step 1710000 + 2 1.09 3.73478e-06 + 4 0.944996 0 + 5 0.999997 9.53855e-06 + 6 109.47 0.000756086 +---------------- Step 1710000 ----- CPU = 5692.3340 (sec) ---------------- +TotEng = -3317.2747 KinEng = 664.5980 Temp = 306.8241 +PotEng = -3981.8727 E_bond = 0.1316 E_angle = 4.7901 +E_dihed = 0.7802 E_impro = 0.0000 E_vdwl = 762.2711 +E_coul = 14761.7747 E_long = -19511.6204 Press = 325.7106 +Volume = 10827.0998 +SHAKE stats (type/ave/delta) on step 1715000 + 2 1.08998 2.2701e-06 + 4 0.944984 0 + 5 0.999985 1.04154e-05 + 6 109.47 0.00102543 +---------------- Step 1715000 ----- CPU = 5709.3351 (sec) ---------------- +TotEng = -3280.5862 KinEng = 672.3153 Temp = 310.3870 +PotEng = -3952.9015 E_bond = 0.3842 E_angle = 6.9063 +E_dihed = 0.3639 E_impro = 0.0000 E_vdwl = 762.0356 +E_coul = 14788.8428 E_long = -19511.4343 Press = 654.8402 +Volume = 10893.5795 +SHAKE stats (type/ave/delta) on step 1720000 + 2 1.08986 1.2506e-06 + 4 0.944878 0 + 5 0.999872 4.23106e-06 + 6 109.47 0.000395388 +---------------- Step 1720000 ----- CPU = 5726.1856 (sec) ---------------- +TotEng = -3317.0696 KinEng = 665.7248 Temp = 307.3443 +PotEng = -3982.7944 E_bond = 0.1294 E_angle = 5.8089 +E_dihed = 0.1016 E_impro = 0.0000 E_vdwl = 777.2145 +E_coul = 14746.2605 E_long = -19512.3093 Press = 556.3452 +Volume = 10825.6129 +SHAKE stats (type/ave/delta) on step 1725000 + 2 1.08997 9.8251e-07 + 4 0.944977 0 + 5 0.999977 5.46769e-06 + 6 109.47 0.000585078 +---------------- Step 1725000 ----- CPU = 5742.8796 (sec) ---------------- +TotEng = -3322.3481 KinEng = 661.3910 Temp = 305.3435 +PotEng = -3983.7391 E_bond = 1.0308 E_angle = 3.9123 +E_dihed = 0.2203 E_impro = 0.0000 E_vdwl = 747.3260 +E_coul = 14775.0117 E_long = -19511.2402 Press = -139.4299 +Volume = 10977.8446 +SHAKE stats (type/ave/delta) on step 1730000 + 2 1.09002 7.41951e-07 + 4 0.945021 0 + 5 1.00002 5.04075e-06 + 6 109.47 0.000413302 +---------------- Step 1730000 ----- CPU = 5759.8296 (sec) ---------------- +TotEng = -3414.8904 KinEng = 612.5945 Temp = 282.8157 +PotEng = -4027.4850 E_bond = 0.5863 E_angle = 2.2000 +E_dihed = 1.3526 E_impro = 0.0000 E_vdwl = 838.7335 +E_coul = 14641.9144 E_long = -19512.2718 Press = 1223.2118 +Volume = 10761.7746 +SHAKE stats (type/ave/delta) on step 1735000 + 2 1.08999 1.17416e-06 + 4 0.944993 0 + 5 0.999995 6.64843e-06 + 6 109.47 0.000465263 +---------------- Step 1735000 ----- CPU = 5777.1276 (sec) ---------------- +TotEng = -3360.3550 KinEng = 649.6880 Temp = 299.9406 +PotEng = -4010.0430 E_bond = 1.2029 E_angle = 4.8410 +E_dihed = 0.5820 E_impro = 0.0000 E_vdwl = 723.1093 +E_coul = 14770.0471 E_long = -19509.8252 Press = -849.1191 +Volume = 10999.1445 +SHAKE stats (type/ave/delta) on step 1740000 + 2 1.08998 5.44072e-06 + 4 0.944985 0 + 5 0.999985 1.03496e-05 + 6 109.47 0.00104709 +---------------- Step 1740000 ----- CPU = 5793.8511 (sec) ---------------- +TotEng = -3343.2639 KinEng = 671.3584 Temp = 309.9452 +PotEng = -4014.6223 E_bond = 0.7019 E_angle = 3.9140 +E_dihed = 0.1826 E_impro = 0.0000 E_vdwl = 819.5227 +E_coul = 14674.2347 E_long = -19513.1783 Press = 993.3058 +Volume = 10778.2778 +SHAKE stats (type/ave/delta) on step 1745000 + 2 1.08999 8.96128e-06 + 4 0.944989 0 + 5 0.99999 9.22237e-06 + 6 109.47 0.000819993 +---------------- Step 1745000 ----- CPU = 5810.9587 (sec) ---------------- +TotEng = -3317.8753 KinEng = 669.0369 Temp = 308.8734 +PotEng = -3986.9122 E_bond = 0.0518 E_angle = 3.1900 +E_dihed = 0.1903 E_impro = 0.0000 E_vdwl = 780.2854 +E_coul = 14740.3694 E_long = -19510.9990 Press = 210.7819 +Volume = 11091.0660 +SHAKE stats (type/ave/delta) on step 1750000 + 2 1.08999 6.22038e-07 + 4 0.944995 0 + 5 0.999996 5.2028e-06 + 6 109.47 0.000453639 +---------------- Step 1750000 ----- CPU = 5828.1902 (sec) ---------------- +TotEng = -3301.4133 KinEng = 652.3218 Temp = 301.1566 +PotEng = -3953.7350 E_bond = 0.6671 E_angle = 7.7193 +E_dihed = 0.5621 E_impro = 0.0000 E_vdwl = 769.2211 +E_coul = 14779.2963 E_long = -19511.2008 Press = 414.4191 +Volume = 11014.7104 +SHAKE stats (type/ave/delta) on step 1755000 + 2 1.08998 2.94642e-06 + 4 0.944984 0 + 5 0.999983 5.52846e-06 + 6 109.47 0.00042064 +---------------- Step 1755000 ----- CPU = 5844.2118 (sec) ---------------- +TotEng = -3344.8928 KinEng = 651.2675 Temp = 300.6699 +PotEng = -3996.1603 E_bond = 0.5342 E_angle = 5.3231 +E_dihed = 0.1947 E_impro = 0.0000 E_vdwl = 775.9907 +E_coul = 14735.0265 E_long = -19513.2295 Press = -105.1762 +Volume = 11253.9893 +SHAKE stats (type/ave/delta) on step 1760000 + 2 1.09001 1.02862e-06 + 4 0.945011 0 + 5 1.00001 5.47433e-06 + 6 109.47 0.000455424 +---------------- Step 1760000 ----- CPU = 5860.2200 (sec) ---------------- +TotEng = -3349.2897 KinEng = 669.4520 Temp = 309.0651 +PotEng = -4018.7417 E_bond = 0.4849 E_angle = 7.5577 +E_dihed = 1.9652 E_impro = 0.0000 E_vdwl = 748.9715 +E_coul = 14734.1173 E_long = -19511.8383 Press = -379.0152 +Volume = 10842.9388 +SHAKE stats (type/ave/delta) on step 1765000 + 2 1.09004 4.44806e-06 + 4 0.945032 0 + 5 1.00003 5.01779e-06 + 6 109.47 0.000480955 +---------------- Step 1765000 ----- CPU = 5876.0593 (sec) ---------------- +TotEng = -3395.4542 KinEng = 625.1122 Temp = 288.5947 +PotEng = -4020.5664 E_bond = 0.1801 E_angle = 8.6049 +E_dihed = 0.2784 E_impro = 0.0000 E_vdwl = 841.3612 +E_coul = 14641.2611 E_long = -19512.2520 Press = 1490.7729 +Volume = 10743.3275 +SHAKE stats (type/ave/delta) on step 1770000 + 2 1.08998 1.063e-06 + 4 0.944982 0 + 5 0.999987 8.20287e-06 + 6 109.47 0.000565292 +---------------- Step 1770000 ----- CPU = 5892.3169 (sec) ---------------- +TotEng = -3307.8120 KinEng = 669.2143 Temp = 308.9553 +PotEng = -3977.0263 E_bond = 1.2807 E_angle = 9.1992 +E_dihed = 1.4167 E_impro = 0.0000 E_vdwl = 772.5038 +E_coul = 14749.6289 E_long = -19511.0556 Press = -59.1633 +Volume = 11036.7826 +SHAKE stats (type/ave/delta) on step 1775000 + 2 1.09001 2.26224e-06 + 4 0.945011 0 + 5 1.00001 7.48713e-06 + 6 109.47 0.000779651 +---------------- Step 1775000 ----- CPU = 5908.7383 (sec) ---------------- +TotEng = -3397.7655 KinEng = 632.4243 Temp = 291.9705 +PotEng = -4030.1898 E_bond = 0.4265 E_angle = 5.5396 +E_dihed = 2.2268 E_impro = 0.0000 E_vdwl = 756.6747 +E_coul = 14715.4314 E_long = -19510.4887 Press = -837.2111 +Volume = 11064.7176 +SHAKE stats (type/ave/delta) on step 1780000 + 2 1.09001 4.22633e-06 + 4 0.945011 0 + 5 1.00001 1.09799e-05 + 6 109.47 0.000905272 +---------------- Step 1780000 ----- CPU = 5925.5104 (sec) ---------------- +TotEng = -3406.4754 KinEng = 628.0582 Temp = 289.9548 +PotEng = -4034.5336 E_bond = 1.5207 E_angle = 3.0580 +E_dihed = 0.0947 E_impro = 0.0000 E_vdwl = 842.6943 +E_coul = 14629.2936 E_long = -19511.1948 Press = 1596.9091 +Volume = 10808.5712 +SHAKE stats (type/ave/delta) on step 1785000 + 2 1.09004 3.04458e-06 + 4 0.945038 0 + 5 1.00004 1.3759e-05 + 6 109.47 0.000929018 +---------------- Step 1785000 ----- CPU = 5941.8049 (sec) ---------------- +TotEng = -3346.8396 KinEng = 646.1657 Temp = 298.3145 +PotEng = -3993.0054 E_bond = 0.0386 E_angle = 6.5786 +E_dihed = 0.3009 E_impro = 0.0000 E_vdwl = 830.4230 +E_coul = 14680.3380 E_long = -19510.6845 Press = 1167.1917 +Volume = 11030.6861 +SHAKE stats (type/ave/delta) on step 1790000 + 2 1.09002 3.41589e-06 + 4 0.945015 0 + 5 1.00002 8.07166e-06 + 6 109.47 0.000639397 +---------------- Step 1790000 ----- CPU = 5958.4288 (sec) ---------------- +TotEng = -3371.8038 KinEng = 647.2833 Temp = 298.8305 +PotEng = -4019.0872 E_bond = 0.3582 E_angle = 3.6170 +E_dihed = 0.1317 E_impro = 0.0000 E_vdwl = 677.1455 +E_coul = 14812.1140 E_long = -19512.4535 Press = -2026.0376 +Volume = 10890.1360 +SHAKE stats (type/ave/delta) on step 1795000 + 2 1.08997 4.3909e-07 + 4 0.944973 0 + 5 0.999972 5.26141e-06 + 6 109.47 0.000407298 +---------------- Step 1795000 ----- CPU = 5975.5750 (sec) ---------------- +TotEng = -3381.1775 KinEng = 621.7724 Temp = 287.0529 +PotEng = -4002.9499 E_bond = 2.5617 E_angle = 6.4459 +E_dihed = 0.3083 E_impro = 0.0000 E_vdwl = 802.1063 +E_coul = 14698.3677 E_long = -19512.7399 Press = 1015.1343 +Volume = 10657.4568 +SHAKE stats (type/ave/delta) on step 1800000 + 2 1.08999 1.10978e-06 + 4 0.944994 0 + 5 0.999994 8.07335e-06 + 6 109.47 0.000813219 +---------------- Step 1800000 ----- CPU = 5992.8540 (sec) ---------------- +TotEng = -3395.4735 KinEng = 660.1220 Temp = 304.7577 +PotEng = -4055.5955 E_bond = 0.3833 E_angle = 3.6526 +E_dihed = 0.3948 E_impro = 0.0000 E_vdwl = 791.7851 +E_coul = 14660.0452 E_long = -19511.8565 Press = 146.7861 +Volume = 10881.6869 +SHAKE stats (type/ave/delta) on step 1805000 + 2 1.09001 4.13987e-07 + 4 0.945006 0 + 5 1.00001 4.37943e-06 + 6 109.47 0.0004036 +---------------- Step 1805000 ----- CPU = 6009.7891 (sec) ---------------- +TotEng = -3340.0140 KinEng = 652.9657 Temp = 301.4538 +PotEng = -3992.9796 E_bond = 0.2026 E_angle = 3.0234 +E_dihed = 0.5174 E_impro = 0.0000 E_vdwl = 825.8794 +E_coul = 14689.5141 E_long = -19512.1166 Press = 1022.4454 +Volume = 11066.6003 +SHAKE stats (type/ave/delta) on step 1810000 + 2 1.08999 9.11034e-07 + 4 0.94499 0 + 5 0.99999 4.10517e-06 + 6 109.47 0.000430999 +---------------- Step 1810000 ----- CPU = 6026.6834 (sec) ---------------- +TotEng = -3323.5275 KinEng = 658.6071 Temp = 304.0583 +PotEng = -3982.1347 E_bond = 0.6092 E_angle = 2.5665 +E_dihed = 1.4227 E_impro = 0.0000 E_vdwl = 724.6514 +E_coul = 14800.7086 E_long = -19512.0931 Press = -949.8543 +Volume = 11157.4241 +SHAKE stats (type/ave/delta) on step 1815000 + 2 1.08991 9.7506e-07 + 4 0.944919 0 + 5 0.999915 4.12247e-06 + 6 109.47 0.000369308 +---------------- Step 1815000 ----- CPU = 6043.8663 (sec) ---------------- +TotEng = -3334.2385 KinEng = 663.6389 Temp = 306.3813 +PotEng = -3997.8774 E_bond = 0.1043 E_angle = 3.9315 +E_dihed = 0.9728 E_impro = 0.0000 E_vdwl = 802.1289 +E_coul = 14707.5280 E_long = -19512.5429 Press = 811.0911 +Volume = 10847.6467 +SHAKE stats (type/ave/delta) on step 1820000 + 2 1.08986 1.27823e-06 + 4 0.94488 0 + 5 0.999874 5.96343e-06 + 6 109.47 0.000482001 +---------------- Step 1820000 ----- CPU = 6060.9740 (sec) ---------------- +TotEng = -3287.0352 KinEng = 683.8351 Temp = 315.7053 +PotEng = -3970.8703 E_bond = 0.0209 E_angle = 4.0541 +E_dihed = 0.7891 E_impro = 0.0000 E_vdwl = 756.6203 +E_coul = 14775.3061 E_long = -19507.6608 Press = 0.1638 +Volume = 10917.6258 +SHAKE stats (type/ave/delta) on step 1825000 + 2 1.09003 1.01367e-06 + 4 0.945027 0 + 5 1.00003 7.29969e-06 + 6 109.47 0.000509151 +---------------- Step 1825000 ----- CPU = 6077.9933 (sec) ---------------- +TotEng = -3336.6244 KinEng = 661.7187 Temp = 305.4948 +PotEng = -3998.3430 E_bond = 1.0313 E_angle = 3.5405 +E_dihed = 0.1214 E_impro = 0.0000 E_vdwl = 784.8466 +E_coul = 14723.1674 E_long = -19511.0503 Press = 604.1980 +Volume = 10812.1843 +SHAKE stats (type/ave/delta) on step 1830000 + 2 1.08999 1.05375e-06 + 4 0.944989 0 + 5 0.99999 6.47387e-06 + 6 109.47 0.000508737 +---------------- Step 1830000 ----- CPU = 6095.1329 (sec) ---------------- +TotEng = -3388.4947 KinEng = 603.9320 Temp = 278.8165 +PotEng = -3992.4267 E_bond = 0.4935 E_angle = 2.8864 +E_dihed = 0.8171 E_impro = 0.0000 E_vdwl = 779.1878 +E_coul = 14734.6825 E_long = -19510.4941 Press = -270.9553 +Volume = 11233.2540 +SHAKE stats (type/ave/delta) on step 1835000 + 2 1.09005 4.14968e-06 + 4 0.945048 0 + 5 1.00005 1.27391e-05 + 6 109.47 0.000759367 +---------------- Step 1835000 ----- CPU = 6112.2847 (sec) ---------------- +TotEng = -3402.1123 KinEng = 645.3450 Temp = 297.9356 +PotEng = -4047.4572 E_bond = 0.1374 E_angle = 6.1717 +E_dihed = 0.2858 E_impro = 0.0000 E_vdwl = 762.4949 +E_coul = 14696.7745 E_long = -19513.3215 Press = -408.1644 +Volume = 10921.4874 +SHAKE stats (type/ave/delta) on step 1840000 + 2 1.08991 4.23329e-06 + 4 0.944923 0 + 5 0.999916 1.73263e-05 + 6 109.47 0.00136795 +---------------- Step 1840000 ----- CPU = 6129.2398 (sec) ---------------- +TotEng = -3349.9983 KinEng = 631.7414 Temp = 291.6552 +PotEng = -3981.7397 E_bond = 0.7362 E_angle = 2.3886 +E_dihed = 1.1886 E_impro = 0.0000 E_vdwl = 741.9361 +E_coul = 14782.0382 E_long = -19510.0275 Press = -872.0242 +Volume = 11124.9156 +SHAKE stats (type/ave/delta) on step 1845000 + 2 1.08996 2.48701e-06 + 4 0.944962 0 + 5 0.999961 1.01657e-05 + 6 109.47 0.000910341 +---------------- Step 1845000 ----- CPU = 6146.0604 (sec) ---------------- +TotEng = -3315.4353 KinEng = 674.5803 Temp = 311.4326 +PotEng = -3990.0156 E_bond = 0.4535 E_angle = 3.8574 +E_dihed = 0.6437 E_impro = 0.0000 E_vdwl = 765.3198 +E_coul = 14753.4322 E_long = -19513.7223 Press = -85.1221 +Volume = 10954.1768 +SHAKE stats (type/ave/delta) on step 1850000 + 2 1.08996 2.42457e-06 + 4 0.944967 0 + 5 0.999965 8.34447e-06 + 6 109.47 0.000690861 +---------------- Step 1850000 ----- CPU = 6162.7180 (sec) ---------------- +TotEng = -3360.8553 KinEng = 664.5701 Temp = 306.8113 +PotEng = -4025.4255 E_bond = 0.2054 E_angle = 4.7548 +E_dihed = 0.2668 E_impro = 0.0000 E_vdwl = 781.0175 +E_coul = 14697.5638 E_long = -19509.2337 Press = 143.2742 +Volume = 10846.6688 +SHAKE stats (type/ave/delta) on step 1855000 + 2 1.08998 2.08669e-06 + 4 0.944981 0 + 5 0.99998 8.32655e-06 + 6 109.47 0.000623304 +---------------- Step 1855000 ----- CPU = 6179.7565 (sec) ---------------- +TotEng = -3389.6775 KinEng = 638.3948 Temp = 294.7269 +PotEng = -4028.0723 E_bond = 0.9073 E_angle = 4.4354 +E_dihed = 1.0048 E_impro = 0.0000 E_vdwl = 773.6489 +E_coul = 14702.7564 E_long = -19510.8253 Press = -401.3632 +Volume = 11036.7306 +SHAKE stats (type/ave/delta) on step 1860000 + 2 1.09004 1.58933e-06 + 4 0.945037 0 + 5 1.00004 6.02242e-06 + 6 109.47 0.000661737 +---------------- Step 1860000 ----- CPU = 6196.7692 (sec) ---------------- +TotEng = -3326.7596 KinEng = 684.0751 Temp = 315.8161 +PotEng = -4010.8347 E_bond = 1.5424 E_angle = 1.9571 +E_dihed = 1.4206 E_impro = 0.0000 E_vdwl = 716.9011 +E_coul = 14779.3941 E_long = -19512.0500 Press = -880.8201 +Volume = 10904.3854 +SHAKE stats (type/ave/delta) on step 1865000 + 2 1.08999 1.42924e-06 + 4 0.944994 0 + 5 0.999995 4.75534e-06 + 6 109.47 0.000445128 +---------------- Step 1865000 ----- CPU = 6213.9120 (sec) ---------------- +TotEng = -3330.2333 KinEng = 646.4032 Temp = 298.4241 +PotEng = -3976.6365 E_bond = 1.0941 E_angle = 4.0137 +E_dihed = 0.9160 E_impro = 0.0000 E_vdwl = 806.0393 +E_coul = 14723.6556 E_long = -19512.3552 Press = 1187.2926 +Volume = 10732.5845 +SHAKE stats (type/ave/delta) on step 1870000 + 2 1.09007 1.77836e-06 + 4 0.945065 0 + 5 1.00007 7.33082e-06 + 6 109.47 0.000602247 +---------------- Step 1870000 ----- CPU = 6230.8315 (sec) ---------------- +TotEng = -3333.6995 KinEng = 638.0045 Temp = 294.5467 +PotEng = -3971.7039 E_bond = 0.4605 E_angle = 2.3505 +E_dihed = 0.3200 E_impro = 0.0000 E_vdwl = 810.5625 +E_coul = 14722.5830 E_long = -19507.9805 Press = 1108.5871 +Volume = 10947.1695 +SHAKE stats (type/ave/delta) on step 1875000 + 2 1.08992 5.12634e-07 + 4 0.944933 0 + 5 0.99993 4.14764e-06 + 6 109.47 0.000363176 +---------------- Step 1875000 ----- CPU = 6248.1082 (sec) ---------------- +TotEng = -3413.0209 KinEng = 623.0621 Temp = 287.6483 +PotEng = -4036.0830 E_bond = 0.4842 E_angle = 2.7504 +E_dihed = 0.5622 E_impro = 0.0000 E_vdwl = 800.9328 +E_coul = 14670.2781 E_long = -19511.0908 Press = 251.5897 +Volume = 11076.2156 +SHAKE stats (type/ave/delta) on step 1880000 + 2 1.08986 4.19538e-07 + 4 0.944876 0 + 5 0.99987 4.75864e-06 + 6 109.47 0.000545248 +---------------- Step 1880000 ----- CPU = 6263.6869 (sec) ---------------- +TotEng = -3342.6503 KinEng = 657.0358 Temp = 303.3329 +PotEng = -3999.6862 E_bond = 0.2127 E_angle = 2.4129 +E_dihed = 0.2307 E_impro = 0.0000 E_vdwl = 758.3671 +E_coul = 14751.6229 E_long = -19512.5324 Press = -203.4720 +Volume = 11029.0598 +SHAKE stats (type/ave/delta) on step 1885000 + 2 1.09011 3.55543e-08 + 4 0.945092 0 + 5 1.0001 3.42239e-06 + 6 109.47 0.000346806 +---------------- Step 1885000 ----- CPU = 6279.2386 (sec) ---------------- +TotEng = -3345.8401 KinEng = 653.7697 Temp = 301.8250 +PotEng = -3999.6098 E_bond = 0.9297 E_angle = 4.2092 +E_dihed = 0.2509 E_impro = 0.0000 E_vdwl = 750.4711 +E_coul = 14756.7356 E_long = -19512.2064 Press = -157.6544 +Volume = 10894.8150 +SHAKE stats (type/ave/delta) on step 1890000 + 2 1.09 2.95717e-07 + 4 0.945002 0 + 5 1 4.66319e-06 + 6 109.47 0.000412476 +---------------- Step 1890000 ----- CPU = 6294.7359 (sec) ---------------- +TotEng = -3268.0542 KinEng = 681.0696 Temp = 314.4285 +PotEng = -3949.1238 E_bond = 0.8175 E_angle = 2.9030 +E_dihed = 1.2326 E_impro = 0.0000 E_vdwl = 726.3924 +E_coul = 14831.3204 E_long = -19511.7897 Press = -663.9049 +Volume = 11061.6548 +SHAKE stats (type/ave/delta) on step 1895000 + 2 1.08995 8.0852e-07 + 4 0.94496 0 + 5 0.999958 6.48099e-06 + 6 109.47 0.000541785 +---------------- Step 1895000 ----- CPU = 6310.2056 (sec) ---------------- +TotEng = -3367.4580 KinEng = 663.3756 Temp = 306.2598 +PotEng = -4030.8336 E_bond = 0.0406 E_angle = 2.0757 +E_dihed = 0.1996 E_impro = 0.0000 E_vdwl = 714.3061 +E_coul = 14764.0315 E_long = -19511.4871 Press = -1083.3810 +Volume = 10834.7001 +SHAKE stats (type/ave/delta) on step 1900000 + 2 1.09008 2.05204e-06 + 4 0.945065 0 + 5 1.00007 7.57725e-06 + 6 109.47 0.000946941 +---------------- Step 1900000 ----- CPU = 6325.9602 (sec) ---------------- +TotEng = -3390.3579 KinEng = 612.4367 Temp = 282.7429 +PotEng = -4002.7946 E_bond = 2.1644 E_angle = 1.9514 +E_dihed = 0.8372 E_impro = 0.0000 E_vdwl = 775.9001 +E_coul = 14729.5018 E_long = -19513.1494 Press = -63.5644 +Volume = 10945.8378 +SHAKE stats (type/ave/delta) on step 1905000 + 2 1.09004 9.4131e-07 + 4 0.94503 0 + 5 1.00003 4.21267e-06 + 6 109.47 0.00045403 +---------------- Step 1905000 ----- CPU = 6342.6572 (sec) ---------------- +TotEng = -3369.6338 KinEng = 646.6652 Temp = 298.5451 +PotEng = -4016.2990 E_bond = 0.3056 E_angle = 1.0813 +E_dihed = 0.6573 E_impro = 0.0000 E_vdwl = 772.8842 +E_coul = 14721.7761 E_long = -19513.0035 Press = 151.7364 +Volume = 10835.2641 +SHAKE stats (type/ave/delta) on step 1910000 + 2 1.09005 1.00007e-06 + 4 0.945041 0 + 5 1.00004 4.58951e-06 + 6 109.47 0.00053268 +---------------- Step 1910000 ----- CPU = 6359.3657 (sec) ---------------- +TotEng = -3390.2411 KinEng = 649.8936 Temp = 300.0355 +PotEng = -4040.1347 E_bond = 0.9579 E_angle = 3.7232 +E_dihed = 0.3167 E_impro = 0.0000 E_vdwl = 728.8780 +E_coul = 14737.0575 E_long = -19511.0679 Press = -1359.1274 +Volume = 11103.6002 +SHAKE stats (type/ave/delta) on step 1915000 + 2 1.08986 8.94922e-07 + 4 0.944878 0 + 5 0.999873 4.67114e-06 + 6 109.47 0.000420519 +---------------- Step 1915000 ----- CPU = 6376.1927 (sec) ---------------- +TotEng = -3318.3936 KinEng = 641.4667 Temp = 296.1451 +PotEng = -3959.8604 E_bond = 0.3880 E_angle = 1.9104 +E_dihed = 1.0954 E_impro = 0.0000 E_vdwl = 793.4530 +E_coul = 14754.3119 E_long = -19511.0191 Press = 957.1988 +Volume = 10855.7052 +SHAKE stats (type/ave/delta) on step 1920000 + 2 1.09002 2.36816e-06 + 4 0.945017 0 + 5 1.00002 9.87474e-06 + 6 109.47 0.000830717 +---------------- Step 1920000 ----- CPU = 6393.2377 (sec) ---------------- +TotEng = -3340.3835 KinEng = 639.6087 Temp = 295.2874 +PotEng = -3979.9923 E_bond = 0.5550 E_angle = 4.1923 +E_dihed = 0.1355 E_impro = 0.0000 E_vdwl = 825.4439 +E_coul = 14703.7240 E_long = -19514.0429 Press = 1306.9406 +Volume = 11083.0536 +SHAKE stats (type/ave/delta) on step 1925000 + 2 1.08996 2.84609e-06 + 4 0.944967 0 + 5 0.999966 1.5484e-05 + 6 109.47 0.00168325 +---------------- Step 1925000 ----- CPU = 6410.3925 (sec) ---------------- +TotEng = -3408.3755 KinEng = 605.9272 Temp = 279.7377 +PotEng = -4014.3027 E_bond = 0.2723 E_angle = 1.5951 +E_dihed = 0.1231 E_impro = 0.0000 E_vdwl = 780.1005 +E_coul = 14716.4330 E_long = -19512.8268 Press = -191.3898 +Volume = 11027.1794 +SHAKE stats (type/ave/delta) on step 1930000 + 2 1.09 1.93513e-07 + 4 0.944996 0 + 5 0.999997 4.737e-06 + 6 109.47 0.000332225 +---------------- Step 1930000 ----- CPU = 6427.4155 (sec) ---------------- +TotEng = -3419.7283 KinEng = 638.6684 Temp = 294.8532 +PotEng = -4058.3967 E_bond = 0.0563 E_angle = 4.1818 +E_dihed = 0.3166 E_impro = 0.0000 E_vdwl = 762.9103 +E_coul = 14688.2645 E_long = -19514.1261 Press = -764.3229 +Volume = 10983.5402 +SHAKE stats (type/ave/delta) on step 1935000 + 2 1.08996 5.27161e-07 + 4 0.944962 0 + 5 0.999961 5.62967e-06 + 6 109.47 0.000447952 +---------------- Step 1935000 ----- CPU = 6444.0931 (sec) ---------------- +TotEng = -3337.8367 KinEng = 649.3621 Temp = 299.7902 +PotEng = -3987.1988 E_bond = 0.2550 E_angle = 4.3441 +E_dihed = 0.7617 E_impro = 0.0000 E_vdwl = 770.5168 +E_coul = 14749.4709 E_long = -19512.5473 Press = -211.7633 +Volume = 11188.0503 +SHAKE stats (type/ave/delta) on step 1940000 + 2 1.08997 2.01781e-07 + 4 0.944977 0 + 5 0.999977 5.27798e-06 + 6 109.47 0.00058318 +---------------- Step 1940000 ----- CPU = 6460.6707 (sec) ---------------- +TotEng = -3378.7966 KinEng = 636.2137 Temp = 293.7199 +PotEng = -4015.0102 E_bond = 0.1592 E_angle = 4.9828 +E_dihed = 0.4262 E_impro = 0.0000 E_vdwl = 788.4836 +E_coul = 14702.8648 E_long = -19511.9268 Press = -19.0946 +Volume = 11077.8809 +SHAKE stats (type/ave/delta) on step 1945000 + 2 1.09002 1.4701e-06 + 4 0.945013 0 + 5 1.00001 8.886e-06 + 6 109.47 0.00111802 +---------------- Step 1945000 ----- CPU = 6477.7333 (sec) ---------------- +TotEng = -3420.2031 KinEng = 654.1661 Temp = 302.0080 +PotEng = -4074.3692 E_bond = 0.4580 E_angle = 2.9935 +E_dihed = 0.9754 E_impro = 0.0000 E_vdwl = 762.7256 +E_coul = 14669.1270 E_long = -19510.6487 Press = -469.8140 +Volume = 10814.9971 +SHAKE stats (type/ave/delta) on step 1950000 + 2 1.09014 7.30325e-07 + 4 0.945123 0 + 5 1.00013 6.33701e-06 + 6 109.47 0.000612406 +---------------- Step 1950000 ----- CPU = 6495.0977 (sec) ---------------- +TotEng = -3376.7629 KinEng = 609.0875 Temp = 281.1966 +PotEng = -3985.8504 E_bond = 0.1761 E_angle = 3.7016 +E_dihed = 1.3416 E_impro = 0.0000 E_vdwl = 770.6387 +E_coul = 14749.8028 E_long = -19511.5112 Press = 278.8013 +Volume = 10968.6569 +SHAKE stats (type/ave/delta) on step 1955000 + 2 1.08998 1.48468e-07 + 4 0.94498 0 + 5 0.99998 3.73217e-06 + 6 109.47 0.000480051 +---------------- Step 1955000 ----- CPU = 6512.9392 (sec) ---------------- +TotEng = -3321.0039 KinEng = 633.0808 Temp = 292.2736 +PotEng = -3954.0847 E_bond = 3.6844 E_angle = 3.4744 +E_dihed = 1.1021 E_impro = 0.0000 E_vdwl = 777.4326 +E_coul = 14772.2736 E_long = -19512.0517 Press = 693.4869 +Volume = 10789.0521 +SHAKE stats (type/ave/delta) on step 1960000 + 2 1.0901 4.99726e-07 + 4 0.945085 0 + 5 1.00009 5.57919e-06 + 6 109.47 0.000495648 +---------------- Step 1960000 ----- CPU = 6530.2275 (sec) ---------------- +TotEng = -3318.7492 KinEng = 662.6386 Temp = 305.9195 +PotEng = -3981.3878 E_bond = 1.2305 E_angle = 3.5560 +E_dihed = 0.2364 E_impro = 0.0000 E_vdwl = 724.0190 +E_coul = 14802.3309 E_long = -19512.7606 Press = -404.7056 +Volume = 10701.8092 +SHAKE stats (type/ave/delta) on step 1965000 + 2 1.08997 3.07324e-06 + 4 0.944976 0 + 5 0.999978 1.3546e-05 + 6 109.47 0.00129362 +---------------- Step 1965000 ----- CPU = 6547.5034 (sec) ---------------- +TotEng = -3413.0454 KinEng = 616.8794 Temp = 284.7939 +PotEng = -4029.9248 E_bond = 0.2306 E_angle = 3.9826 +E_dihed = 0.2964 E_impro = 0.0000 E_vdwl = 747.9056 +E_coul = 14730.9453 E_long = -19513.2853 Press = -408.2787 +Volume = 10741.5262 +SHAKE stats (type/ave/delta) on step 1970000 + 2 1.08989 2.30901e-07 + 4 0.944902 0 + 5 0.999897 3.26377e-06 + 6 109.47 0.00036734 +---------------- Step 1970000 ----- CPU = 6564.2814 (sec) ---------------- +TotEng = -3368.4365 KinEng = 638.4154 Temp = 294.7364 +PotEng = -4006.8519 E_bond = 0.0384 E_angle = 1.6043 +E_dihed = 0.8572 E_impro = 0.0000 E_vdwl = 798.4551 +E_coul = 14704.3980 E_long = -19512.2049 Press = 555.7354 +Volume = 10869.4128 +SHAKE stats (type/ave/delta) on step 1975000 + 2 1.0899 1.46704e-07 + 4 0.944911 0 + 5 0.999906 4.98048e-06 + 6 109.47 0.000416649 +---------------- Step 1975000 ----- CPU = 6581.6027 (sec) ---------------- +TotEng = -3304.9518 KinEng = 656.5985 Temp = 303.1310 +PotEng = -3961.5503 E_bond = 0.0219 E_angle = 4.6168 +E_dihed = 0.9068 E_impro = 0.0000 E_vdwl = 769.1442 +E_coul = 14776.4159 E_long = -19512.6558 Press = 588.3129 +Volume = 10732.9053 +SHAKE stats (type/ave/delta) on step 1980000 + 2 1.0899 1.6323e-06 + 4 0.944913 0 + 5 0.999909 1.17229e-05 + 6 109.47 0.000787998 +---------------- Step 1980000 ----- CPU = 6598.8563 (sec) ---------------- +TotEng = -3368.3145 KinEng = 604.7414 Temp = 279.1902 +PotEng = -3973.0559 E_bond = 2.6222 E_angle = 2.8302 +E_dihed = 1.4423 E_impro = 0.0000 E_vdwl = 703.2093 +E_coul = 14828.5242 E_long = -19511.6841 Press = -1196.1222 +Volume = 11064.7050 +SHAKE stats (type/ave/delta) on step 1985000 + 2 1.08988 1.93539e-06 + 4 0.944893 0 + 5 0.999887 6.01261e-06 + 6 109.47 0.000631023 +---------------- Step 1985000 ----- CPU = 6615.7149 (sec) ---------------- +TotEng = -3310.9103 KinEng = 678.9499 Temp = 313.4499 +PotEng = -3989.8603 E_bond = 0.7019 E_angle = 2.8634 +E_dihed = 0.5568 E_impro = 0.0000 E_vdwl = 781.9117 +E_coul = 14736.3696 E_long = -19512.2637 Press = 31.9553 +Volume = 11046.6706 +SHAKE stats (type/ave/delta) on step 1990000 + 2 1.09002 1.09982e-07 + 4 0.945018 0 + 5 1.00002 4.45731e-06 + 6 109.47 0.000349509 +---------------- Step 1990000 ----- CPU = 6632.5817 (sec) ---------------- +TotEng = -3356.8097 KinEng = 638.5644 Temp = 294.8052 +PotEng = -3995.3741 E_bond = 0.0890 E_angle = 1.6410 +E_dihed = 0.1482 E_impro = 0.0000 E_vdwl = 733.2787 +E_coul = 14780.9666 E_long = -19511.4976 Press = -737.9108 +Volume = 10945.8784 +SHAKE stats (type/ave/delta) on step 1995000 + 2 1.08979 2.83458e-07 + 4 0.944817 0 + 5 0.999807 4.15407e-06 + 6 109.47 0.000372194 +---------------- Step 1995000 ----- CPU = 6649.2462 (sec) ---------------- +TotEng = -3375.8344 KinEng = 624.3968 Temp = 288.2645 +PotEng = -4000.2312 E_bond = 0.1706 E_angle = 2.2810 +E_dihed = 1.0771 E_impro = 0.0000 E_vdwl = 801.2163 +E_coul = 14707.1073 E_long = -19512.0836 Press = 528.0814 +Volume = 10936.5990 +SHAKE stats (type/ave/delta) on step 2000000 + 2 1.0899 1.61811e-06 + 4 0.944917 0 + 5 0.999913 8.89618e-06 + 6 109.47 0.000664296 +---------------- Step 2000000 ----- CPU = 6665.7735 (sec) ---------------- +TotEng = -3303.5021 KinEng = 668.3174 Temp = 308.5412 +PotEng = -3971.8194 E_bond = 0.5456 E_angle = 4.1823 +E_dihed = 1.4825 E_impro = 0.0000 E_vdwl = 754.2972 +E_coul = 14778.8344 E_long = -19511.1616 Press = -820.8377 +Volume = 11375.2720 +SHAKE stats (type/ave/delta) on step 2005000 + 2 1.08992 9.13089e-07 + 4 0.944932 0 + 5 0.999929 1.08304e-05 + 6 109.47 0.000740484 +---------------- Step 2005000 ----- CPU = 6681.1603 (sec) ---------------- +TotEng = -3326.6445 KinEng = 656.8381 Temp = 303.2416 +PotEng = -3983.4826 E_bond = 0.1414 E_angle = 7.0850 +E_dihed = 1.5248 E_impro = 0.0000 E_vdwl = 763.1925 +E_coul = 14754.7345 E_long = -19510.1608 Press = -74.5278 +Volume = 11065.9162 +SHAKE stats (type/ave/delta) on step 2010000 + 2 1.08993 5.86183e-08 + 4 0.944939 0 + 5 0.999937 4.48647e-06 + 6 109.47 0.000360749 +---------------- Step 2010000 ----- CPU = 6697.0762 (sec) ---------------- +TotEng = -3317.2882 KinEng = 689.1978 Temp = 318.1811 +PotEng = -4006.4860 E_bond = 0.7918 E_angle = 4.0042 +E_dihed = 0.9402 E_impro = 0.0000 E_vdwl = 781.8497 +E_coul = 14718.2492 E_long = -19512.3211 Press = 3.9850 +Volume = 11125.7271 +SHAKE stats (type/ave/delta) on step 2015000 + 2 1.08992 7.27297e-07 + 4 0.94493 0 + 5 0.999927 5.95361e-06 + 6 109.47 0.000533561 +---------------- Step 2015000 ----- CPU = 6712.5555 (sec) ---------------- +TotEng = -3353.7431 KinEng = 668.7161 Temp = 308.7253 +PotEng = -4022.4592 E_bond = 0.8560 E_angle = 2.0724 +E_dihed = 1.0321 E_impro = 0.0000 E_vdwl = 804.8374 +E_coul = 14682.0229 E_long = -19513.2799 Press = 571.1476 +Volume = 11038.2912 +SHAKE stats (type/ave/delta) on step 2020000 + 2 1.09004 6.41371e-06 + 4 0.945034 0 + 5 1.00004 1.65963e-05 + 6 109.47 0.00164011 +---------------- Step 2020000 ----- CPU = 6727.9597 (sec) ---------------- +TotEng = -3358.4293 KinEng = 672.3815 Temp = 310.4175 +PotEng = -4030.8108 E_bond = 1.0203 E_angle = 3.9201 +E_dihed = 1.3722 E_impro = 0.0000 E_vdwl = 708.6454 +E_coul = 14765.2414 E_long = -19511.0102 Press = -1352.4597 +Volume = 10894.4237 +SHAKE stats (type/ave/delta) on step 2025000 + 2 1.09004 9.50027e-07 + 4 0.945033 0 + 5 1.00004 6.78281e-06 + 6 109.47 0.000618777 +---------------- Step 2025000 ----- CPU = 6743.6180 (sec) ---------------- +TotEng = -3312.4007 KinEng = 669.8683 Temp = 309.2572 +PotEng = -3982.2690 E_bond = 0.3038 E_angle = 3.8928 +E_dihed = 0.1310 E_impro = 0.0000 E_vdwl = 786.7376 +E_coul = 14737.3028 E_long = -19510.6370 Press = 620.8818 +Volume = 10797.5887 +SHAKE stats (type/ave/delta) on step 2030000 + 2 1.09004 1.8774e-06 + 4 0.945038 0 + 5 1.00004 6.76473e-06 + 6 109.47 0.000696526 +---------------- Step 2030000 ----- CPU = 6760.4522 (sec) ---------------- +TotEng = -3255.7256 KinEng = 635.9091 Temp = 293.5793 +PotEng = -3891.6347 E_bond = 1.5297 E_angle = 5.1364 +E_dihed = 0.1895 E_impro = 0.0000 E_vdwl = 680.8214 +E_coul = 14931.3981 E_long = -19510.7098 Press = -775.2504 +Volume = 10861.2314 +SHAKE stats (type/ave/delta) on step 2035000 + 2 1.09 1.65261e-06 + 4 0.944999 0 + 5 1 8.86545e-06 + 6 109.47 0.000652926 +---------------- Step 2035000 ----- CPU = 6778.0934 (sec) ---------------- +TotEng = -3311.3788 KinEng = 669.0827 Temp = 308.8946 +PotEng = -3980.4615 E_bond = 0.4687 E_angle = 5.7520 +E_dihed = 0.3396 E_impro = 0.0000 E_vdwl = 795.6444 +E_coul = 14727.6557 E_long = -19510.3219 Press = 500.6096 +Volume = 11161.8085 +SHAKE stats (type/ave/delta) on step 2040000 + 2 1.08989 2.26101e-06 + 4 0.944903 0 + 5 0.999898 6.68504e-06 + 6 109.47 0.000521516 +---------------- Step 2040000 ----- CPU = 6795.2033 (sec) ---------------- +TotEng = -3315.8916 KinEng = 630.2413 Temp = 290.9627 +PotEng = -3946.1328 E_bond = 1.0757 E_angle = 5.1655 +E_dihed = 0.5871 E_impro = 0.0000 E_vdwl = 729.4047 +E_coul = 14828.2100 E_long = -19510.5758 Press = -723.2509 +Volume = 11204.1665 +SHAKE stats (type/ave/delta) on step 2045000 + 2 1.09007 9.38291e-07 + 4 0.945065 0 + 5 1.00007 8.60052e-06 + 6 109.47 0.000774308 +---------------- Step 2045000 ----- CPU = 6812.5879 (sec) ---------------- +TotEng = -3360.3237 KinEng = 627.8304 Temp = 289.8497 +PotEng = -3988.1542 E_bond = 0.0749 E_angle = 4.9626 +E_dihed = 0.1600 E_impro = 0.0000 E_vdwl = 761.5831 +E_coul = 14756.8552 E_long = -19511.7900 Press = -155.2502 +Volume = 10925.7957 +SHAKE stats (type/ave/delta) on step 2050000 + 2 1.08999 8.0654e-07 + 4 0.944994 0 + 5 0.999994 9.19963e-06 + 6 109.47 0.000746602 +---------------- Step 2050000 ----- CPU = 6829.5747 (sec) ---------------- +TotEng = -3331.0365 KinEng = 671.2489 Temp = 309.8946 +PotEng = -4002.2853 E_bond = 2.1205 E_angle = 3.9064 +E_dihed = 0.7248 E_impro = 0.0000 E_vdwl = 734.0738 +E_coul = 14768.3019 E_long = -19511.4127 Press = -200.4542 +Volume = 10715.9227 +SHAKE stats (type/ave/delta) on step 2055000 + 2 1.09008 1.14923e-06 + 4 0.945068 0 + 5 1.00007 7.45819e-06 + 6 109.47 0.000558633 +---------------- Step 2055000 ----- CPU = 6846.5274 (sec) ---------------- +TotEng = -3375.6013 KinEng = 645.0161 Temp = 297.7838 +PotEng = -4020.6174 E_bond = 0.0787 E_angle = 3.1411 +E_dihed = 0.4679 E_impro = 0.0000 E_vdwl = 760.1986 +E_coul = 14726.2592 E_long = -19510.7629 Press = -249.1597 +Volume = 10930.9517 +SHAKE stats (type/ave/delta) on step 2060000 + 2 1.09 1.64818e-06 + 4 0.945003 0 + 5 1 8.6375e-06 + 6 109.47 0.000762168 +---------------- Step 2060000 ----- CPU = 6863.5227 (sec) ---------------- +TotEng = -3389.3605 KinEng = 646.7117 Temp = 298.5666 +PotEng = -4036.0722 E_bond = 0.7687 E_angle = 5.6309 +E_dihed = 1.3766 E_impro = 0.0000 E_vdwl = 788.6075 +E_coul = 14681.8646 E_long = -19514.3205 Press = -247.9644 +Volume = 11107.7181 +SHAKE stats (type/ave/delta) on step 2065000 + 2 1.09 1.0024e-06 + 4 0.945002 0 + 5 1 5.37811e-06 + 6 109.47 0.000411224 +---------------- Step 2065000 ----- CPU = 6880.6004 (sec) ---------------- +TotEng = -3325.4620 KinEng = 660.5502 Temp = 304.9554 +PotEng = -3986.0123 E_bond = 0.5517 E_angle = 3.5530 +E_dihed = 0.2012 E_impro = 0.0000 E_vdwl = 749.4812 +E_coul = 14773.0569 E_long = -19512.8562 Press = -481.8974 +Volume = 11033.3030 +SHAKE stats (type/ave/delta) on step 2070000 + 2 1.08995 2.021e-06 + 4 0.94496 0 + 5 0.999959 1.02328e-05 + 6 109.47 0.000933059 +---------------- Step 2070000 ----- CPU = 6897.5066 (sec) ---------------- +TotEng = -3355.0552 KinEng = 634.2660 Temp = 292.8208 +PotEng = -3989.3212 E_bond = 0.6592 E_angle = 4.5766 +E_dihed = 1.7735 E_impro = 0.0000 E_vdwl = 798.1230 +E_coul = 14717.6843 E_long = -19512.1379 Press = 884.5812 +Volume = 10771.0432 +SHAKE stats (type/ave/delta) on step 2075000 + 2 1.09005 4.2869e-07 + 4 0.945043 0 + 5 1.00005 4.53533e-06 + 6 109.47 0.000468027 +---------------- Step 2075000 ----- CPU = 6913.9817 (sec) ---------------- +TotEng = -3340.9245 KinEng = 638.7180 Temp = 294.8761 +PotEng = -3979.6425 E_bond = 1.3299 E_angle = 4.3148 +E_dihed = 0.5129 E_impro = 0.0000 E_vdwl = 700.5735 +E_coul = 14826.5806 E_long = -19512.9541 Press = -1864.5155 +Volume = 11216.3182 +SHAKE stats (type/ave/delta) on step 2080000 + 2 1.08989 1.88189e-06 + 4 0.944902 0 + 5 0.999898 5.95718e-06 + 6 109.47 0.000781305 +---------------- Step 2080000 ----- CPU = 6930.2935 (sec) ---------------- +TotEng = -3374.2918 KinEng = 665.8435 Temp = 307.3991 +PotEng = -4040.1354 E_bond = 1.0422 E_angle = 2.3561 +E_dihed = 0.9032 E_impro = 0.0000 E_vdwl = 739.6634 +E_coul = 14724.8651 E_long = -19508.9654 Press = -779.3082 +Volume = 10893.5306 +SHAKE stats (type/ave/delta) on step 2085000 + 2 1.09003 1.55592e-06 + 4 0.945023 0 + 5 1.00003 6.26506e-06 + 6 109.47 0.000701372 +---------------- Step 2085000 ----- CPU = 6946.6085 (sec) ---------------- +TotEng = -3327.5714 KinEng = 664.3295 Temp = 306.7002 +PotEng = -3991.9009 E_bond = 1.9135 E_angle = 5.4831 +E_dihed = 1.2872 E_impro = 0.0000 E_vdwl = 754.3941 +E_coul = 14753.8134 E_long = -19508.7922 Press = -24.7718 +Volume = 10903.5013 +SHAKE stats (type/ave/delta) on step 2090000 + 2 1.08997 5.22296e-07 + 4 0.944975 0 + 5 0.999974 5.85966e-06 + 6 109.47 0.000460519 +---------------- Step 2090000 ----- CPU = 6963.0558 (sec) ---------------- +TotEng = -3331.4355 KinEng = 659.1870 Temp = 304.3260 +PotEng = -3990.6224 E_bond = 0.8227 E_angle = 4.8331 +E_dihed = 1.3431 E_impro = 0.0000 E_vdwl = 751.2158 +E_coul = 14765.4645 E_long = -19514.3017 Press = -392.1298 +Volume = 11095.9079 +SHAKE stats (type/ave/delta) on step 2095000 + 2 1.08993 7.55031e-07 + 4 0.944938 0 + 5 0.999935 6.03406e-06 + 6 109.47 0.000435085 +---------------- Step 2095000 ----- CPU = 6979.7429 (sec) ---------------- +TotEng = -3382.8787 KinEng = 641.2443 Temp = 296.0424 +PotEng = -4024.1230 E_bond = 0.4222 E_angle = 7.2412 +E_dihed = 0.4037 E_impro = 0.0000 E_vdwl = 846.6877 +E_coul = 14631.6852 E_long = -19510.5630 Press = 1069.6973 +Volume = 11102.3350 +SHAKE stats (type/ave/delta) on step 2100000 + 2 1.09003 9.18338e-07 + 4 0.945025 0 + 5 1.00003 3.98848e-06 + 6 109.47 0.000427326 +---------------- Step 2100000 ----- CPU = 6996.5236 (sec) ---------------- +TotEng = -3319.8232 KinEng = 636.5571 Temp = 293.8785 +PotEng = -3956.3804 E_bond = 1.2098 E_angle = 4.8052 +E_dihed = 0.4435 E_impro = 0.0000 E_vdwl = 758.2532 +E_coul = 14792.8240 E_long = -19513.9160 Press = -266.5782 +Volume = 11058.9951 +SHAKE stats (type/ave/delta) on step 2105000 + 2 1.08996 1.11745e-06 + 4 0.944965 0 + 5 0.999964 5.20504e-06 + 6 109.47 0.000543108 +---------------- Step 2105000 ----- CPU = 7013.2414 (sec) ---------------- +TotEng = -3249.0017 KinEng = 662.8215 Temp = 306.0040 +PotEng = -3911.8233 E_bond = 0.2952 E_angle = 3.9603 +E_dihed = 0.1986 E_impro = 0.0000 E_vdwl = 734.5168 +E_coul = 14858.9324 E_long = -19509.7265 Press = -262.8250 +Volume = 11138.4182 +SHAKE stats (type/ave/delta) on step 2110000 + 2 1.09006 3.69276e-06 + 4 0.945055 0 + 5 1.00006 9.45829e-06 + 6 109.47 0.000951951 +---------------- Step 2110000 ----- CPU = 7030.0994 (sec) ---------------- +TotEng = -3427.7392 KinEng = 652.7335 Temp = 301.3466 +PotEng = -4080.4727 E_bond = 0.0024 E_angle = 5.3476 +E_dihed = 0.4044 E_impro = 0.0000 E_vdwl = 758.2092 +E_coul = 14668.0999 E_long = -19512.5361 Press = -758.5565 +Volume = 10921.3522 +SHAKE stats (type/ave/delta) on step 2115000 + 2 1.09 1.06979e-06 + 4 0.945 0 + 5 1 6.50905e-06 + 6 109.47 0.000544789 +---------------- Step 2115000 ----- CPU = 7046.8365 (sec) ---------------- +TotEng = -3347.5213 KinEng = 660.9306 Temp = 305.1310 +PotEng = -4008.4519 E_bond = 1.0689 E_angle = 4.2128 +E_dihed = 0.3574 E_impro = 0.0000 E_vdwl = 760.9394 +E_coul = 14736.2373 E_long = -19511.2678 Press = -543.1429 +Volume = 11145.1508 +SHAKE stats (type/ave/delta) on step 2120000 + 2 1.09001 2.47325e-06 + 4 0.94501 0 + 5 1.00001 7.04276e-06 + 6 109.47 0.000519549 +---------------- Step 2120000 ----- CPU = 7063.8810 (sec) ---------------- +TotEng = -3381.1367 KinEng = 616.0473 Temp = 284.4098 +PotEng = -3997.1840 E_bond = 0.0871 E_angle = 4.1665 +E_dihed = 0.4973 E_impro = 0.0000 E_vdwl = 757.6911 +E_coul = 14749.5324 E_long = -19509.1584 Press = -447.6729 +Volume = 11039.1997 +SHAKE stats (type/ave/delta) on step 2125000 + 2 1.08996 2.34101e-07 + 4 0.944966 0 + 5 0.999965 3.39569e-06 + 6 109.47 0.000352313 +---------------- Step 2125000 ----- CPU = 7081.1833 (sec) ---------------- +TotEng = -3345.8077 KinEng = 650.5348 Temp = 300.3316 +PotEng = -3996.3425 E_bond = 0.0013 E_angle = 6.7886 +E_dihed = 1.1543 E_impro = 0.0000 E_vdwl = 702.1009 +E_coul = 14804.9102 E_long = -19511.2978 Press = -1146.9373 +Volume = 10949.3248 +SHAKE stats (type/ave/delta) on step 2130000 + 2 1.09012 2.34405e-06 + 4 0.945104 0 + 5 1.00011 5.93524e-06 + 6 109.47 0.000418236 +---------------- Step 2130000 ----- CPU = 7096.8580 (sec) ---------------- +TotEng = -3372.6054 KinEng = 641.6594 Temp = 296.2341 +PotEng = -4014.2648 E_bond = 0.2719 E_angle = 4.4212 +E_dihed = 0.3250 E_impro = 0.0000 E_vdwl = 760.5570 +E_coul = 14730.6093 E_long = -19510.4492 Press = -316.1642 +Volume = 11065.6750 +SHAKE stats (type/ave/delta) on step 2135000 + 2 1.08998 2.19288e-06 + 4 0.944983 0 + 5 0.999982 5.94064e-06 + 6 109.47 0.000577224 +---------------- Step 2135000 ----- CPU = 7112.7318 (sec) ---------------- +TotEng = -3317.2920 KinEng = 647.7524 Temp = 299.0470 +PotEng = -3965.0444 E_bond = 0.2683 E_angle = 7.6485 +E_dihed = 0.1332 E_impro = 0.0000 E_vdwl = 749.8749 +E_coul = 14788.3290 E_long = -19511.2983 Press = -391.0497 +Volume = 11104.0579 +SHAKE stats (type/ave/delta) on step 2140000 + 2 1.08994 5.85899e-07 + 4 0.944951 0 + 5 0.999949 3.8853e-06 + 6 109.47 0.000379124 +---------------- Step 2140000 ----- CPU = 7127.9995 (sec) ---------------- +TotEng = -3344.6136 KinEng = 654.5254 Temp = 302.1739 +PotEng = -3999.1390 E_bond = 0.0434 E_angle = 2.8739 +E_dihed = 0.1674 E_impro = 0.0000 E_vdwl = 753.0116 +E_coul = 14759.7053 E_long = -19514.9406 Press = -338.0558 +Volume = 11043.0178 +SHAKE stats (type/ave/delta) on step 2145000 + 2 1.09002 3.25593e-07 + 4 0.945017 0 + 5 1.00002 3.91649e-06 + 6 109.47 0.000385553 +---------------- Step 2145000 ----- CPU = 7143.4565 (sec) ---------------- +TotEng = -3301.4495 KinEng = 651.6105 Temp = 300.8282 +PotEng = -3953.0600 E_bond = 1.1082 E_angle = 7.3340 +E_dihed = 0.3445 E_impro = 0.0000 E_vdwl = 714.1201 +E_coul = 14832.8783 E_long = -19508.8451 Press = -1089.4137 +Volume = 11043.0026 +SHAKE stats (type/ave/delta) on step 2150000 + 2 1.08995 1.45625e-06 + 4 0.944957 0 + 5 0.999955 7.04183e-06 + 6 109.47 0.000787706 +---------------- Step 2150000 ----- CPU = 7158.5065 (sec) ---------------- +TotEng = -3355.0501 KinEng = 652.0678 Temp = 301.0393 +PotEng = -4007.1179 E_bond = 1.9156 E_angle = 2.0869 +E_dihed = 0.2596 E_impro = 0.0000 E_vdwl = 760.6793 +E_coul = 14741.4431 E_long = -19513.5024 Press = 387.9165 +Volume = 10800.3131 +SHAKE stats (type/ave/delta) on step 2155000 + 2 1.09019 4.86059e-07 + 4 0.945161 0 + 5 1.00017 4.97655e-06 + 6 109.47 0.000396439 +---------------- Step 2155000 ----- CPU = 7175.0138 (sec) ---------------- +TotEng = -3320.8885 KinEng = 645.4184 Temp = 297.9695 +PotEng = -3966.3069 E_bond = 0.0544 E_angle = 5.3441 +E_dihed = 1.9110 E_impro = 0.0000 E_vdwl = 700.4922 +E_coul = 14836.5902 E_long = -19510.6989 Press = -1053.0282 +Volume = 10947.0325 +SHAKE stats (type/ave/delta) on step 2160000 + 2 1.09002 2.50644e-06 + 4 0.94502 0 + 5 1.00002 9.89236e-06 + 6 109.47 0.000993539 +---------------- Step 2160000 ----- CPU = 7191.8780 (sec) ---------------- +TotEng = -3323.1040 KinEng = 634.8153 Temp = 293.0744 +PotEng = -3957.9193 E_bond = 2.0570 E_angle = 3.9943 +E_dihed = 1.4726 E_impro = 0.0000 E_vdwl = 701.3485 +E_coul = 14843.1531 E_long = -19509.9448 Press = -1479.4202 +Volume = 11052.8346 +SHAKE stats (type/ave/delta) on step 2165000 + 2 1.09004 8.64495e-07 + 4 0.945033 0 + 5 1.00004 5.31673e-06 + 6 109.47 0.000499385 +---------------- Step 2165000 ----- CPU = 7209.0858 (sec) ---------------- +TotEng = -3402.6025 KinEng = 650.7805 Temp = 300.4450 +PotEng = -4053.3829 E_bond = 1.6998 E_angle = 3.0704 +E_dihed = 0.2697 E_impro = 0.0000 E_vdwl = 761.3278 +E_coul = 14689.6708 E_long = -19509.4214 Press = -927.5845 +Volume = 11291.8472 +SHAKE stats (type/ave/delta) on step 2170000 + 2 1.08998 1.59593e-07 + 4 0.944982 0 + 5 0.999982 5.60691e-06 + 6 109.47 0.000359423 +---------------- Step 2170000 ----- CPU = 7225.9508 (sec) ---------------- +TotEng = -3309.4792 KinEng = 665.2887 Temp = 307.1430 +PotEng = -3974.7679 E_bond = 0.4459 E_angle = 4.5921 +E_dihed = 0.5707 E_impro = 0.0000 E_vdwl = 733.6340 +E_coul = 14798.5765 E_long = -19512.5873 Press = -845.7246 +Volume = 10989.1774 +SHAKE stats (type/ave/delta) on step 2175000 + 2 1.08997 3.08246e-08 + 4 0.944972 1.55431e-15 + 5 0.999972 4.1338e-06 + 6 109.47 0.000383419 +---------------- Step 2175000 ----- CPU = 7242.5911 (sec) ---------------- +TotEng = -3349.0893 KinEng = 670.7946 Temp = 309.6849 +PotEng = -4019.8840 E_bond = 0.1811 E_angle = 3.2891 +E_dihed = 0.2203 E_impro = 0.0000 E_vdwl = 778.4882 +E_coul = 14706.6215 E_long = -19508.6842 Press = -44.7913 +Volume = 11045.2823 +SHAKE stats (type/ave/delta) on step 2180000 + 2 1.08995 1.02261e-06 + 4 0.944958 0 + 5 0.999957 9.78234e-06 + 6 109.47 0.00071011 +---------------- Step 2180000 ----- CPU = 7259.0508 (sec) ---------------- +TotEng = -3411.9610 KinEng = 602.2460 Temp = 278.0381 +PotEng = -4014.2069 E_bond = 0.2172 E_angle = 4.4574 +E_dihed = 0.3588 E_impro = 0.0000 E_vdwl = 768.5731 +E_coul = 14722.5467 E_long = -19510.3602 Press = -581.6204 +Volume = 11176.2236 +SHAKE stats (type/ave/delta) on step 2185000 + 2 1.08986 1.8893e-06 + 4 0.94488 0 + 5 0.999874 7.83423e-06 + 6 109.47 0.000779773 +---------------- Step 2185000 ----- CPU = 7275.8557 (sec) ---------------- +TotEng = -3338.8403 KinEng = 646.4387 Temp = 298.4405 +PotEng = -3985.2790 E_bond = 0.2246 E_angle = 2.8743 +E_dihed = 0.6693 E_impro = 0.0000 E_vdwl = 766.5649 +E_coul = 14756.3410 E_long = -19511.9531 Press = -120.6141 +Volume = 11098.1898 +SHAKE stats (type/ave/delta) on step 2190000 + 2 1.08999 1.9369e-06 + 4 0.944991 0 + 5 0.999992 5.98951e-06 + 6 109.47 0.000662089 +---------------- Step 2190000 ----- CPU = 7292.6703 (sec) ---------------- +TotEng = -3348.9371 KinEng = 663.3017 Temp = 306.2257 +PotEng = -4012.2388 E_bond = 1.8714 E_angle = 2.0287 +E_dihed = 0.6721 E_impro = 0.0000 E_vdwl = 742.5523 +E_coul = 14752.8707 E_long = -19512.2339 Press = -293.9876 +Volume = 10799.4250 +SHAKE stats (type/ave/delta) on step 2195000 + 2 1.08996 8.57696e-07 + 4 0.944968 0 + 5 0.999966 8.11592e-06 + 6 109.47 0.000931669 +---------------- Step 2195000 ----- CPU = 7309.2717 (sec) ---------------- +TotEng = -3385.9372 KinEng = 632.6277 Temp = 292.0644 +PotEng = -4018.5649 E_bond = 0.0267 E_angle = 3.6159 +E_dihed = 0.3153 E_impro = 0.0000 E_vdwl = 812.6217 +E_coul = 14677.7534 E_long = -19512.8980 Press = 829.8772 +Volume = 10762.6101 +SHAKE stats (type/ave/delta) on step 2200000 + 2 1.09001 2.87976e-06 + 4 0.945011 0 + 5 1.00001 1.01524e-05 + 6 109.47 0.00100662 +---------------- Step 2200000 ----- CPU = 7325.6365 (sec) ---------------- +TotEng = -3340.2461 KinEng = 646.4533 Temp = 298.4473 +PotEng = -3986.6994 E_bond = 0.0978 E_angle = 2.5774 +E_dihed = 1.3500 E_impro = 0.0000 E_vdwl = 863.8515 +E_coul = 14656.1211 E_long = -19510.6972 Press = 1805.1466 +Volume = 10951.6259 +SHAKE stats (type/ave/delta) on step 2205000 + 2 1.09002 2.43018e-06 + 4 0.945015 0 + 5 1.00002 1.05573e-05 + 6 109.47 0.000686955 +---------------- Step 2205000 ----- CPU = 7342.2875 (sec) ---------------- +TotEng = -3317.3373 KinEng = 648.3292 Temp = 299.3133 +PotEng = -3965.6664 E_bond = 0.3295 E_angle = 3.7801 +E_dihed = 0.8136 E_impro = 0.0000 E_vdwl = 738.7482 +E_coul = 14800.0734 E_long = -19509.4114 Press = -204.0888 +Volume = 10863.9330 +SHAKE stats (type/ave/delta) on step 2210000 + 2 1.09001 5.9768e-07 + 4 0.945008 0 + 5 1.00001 4.87442e-06 + 6 109.47 0.000432223 +---------------- Step 2210000 ----- CPU = 7359.0123 (sec) ---------------- +TotEng = -3373.1059 KinEng = 644.5394 Temp = 297.5637 +PotEng = -4017.6453 E_bond = 0.3673 E_angle = 6.4312 +E_dihed = 1.0848 E_impro = 0.0000 E_vdwl = 803.9387 +E_coul = 14681.1777 E_long = -19510.6451 Press = 422.1299 +Volume = 10974.3890 +SHAKE stats (type/ave/delta) on step 2215000 + 2 1.0901 2.90079e-06 + 4 0.945092 0 + 5 1.0001 6.5598e-06 + 6 109.47 0.000595545 +---------------- Step 2215000 ----- CPU = 7376.1184 (sec) ---------------- +TotEng = -3355.5756 KinEng = 654.9156 Temp = 302.3541 +PotEng = -4010.4913 E_bond = 0.7470 E_angle = 3.2403 +E_dihed = 0.6189 E_impro = 0.0000 E_vdwl = 780.0247 +E_coul = 14716.5361 E_long = -19511.6582 Press = -92.6586 +Volume = 11045.9866 +SHAKE stats (type/ave/delta) on step 2220000 + 2 1.08998 2.5922e-06 + 4 0.944987 0 + 5 0.999987 1.05262e-05 + 6 109.47 0.000650247 +---------------- Step 2220000 ----- CPU = 7393.1487 (sec) ---------------- +TotEng = -3347.8681 KinEng = 647.3091 Temp = 298.8424 +PotEng = -3995.1772 E_bond = 0.0635 E_angle = 4.0804 +E_dihed = 0.7005 E_impro = 0.0000 E_vdwl = 829.2893 +E_coul = 14683.0652 E_long = -19512.3761 Press = 1223.2191 +Volume = 10954.7237 +SHAKE stats (type/ave/delta) on step 2225000 + 2 1.08997 1.77956e-06 + 4 0.944977 0 + 5 0.999977 1.11477e-05 + 6 109.47 0.000851507 +---------------- Step 2225000 ----- CPU = 7410.6352 (sec) ---------------- +TotEng = -3328.0103 KinEng = 674.2216 Temp = 311.2670 +PotEng = -4002.2319 E_bond = 0.5057 E_angle = 3.9360 +E_dihed = 0.2482 E_impro = 0.0000 E_vdwl = 724.1475 +E_coul = 14780.2041 E_long = -19511.2734 Press = -1073.5892 +Volume = 11179.1856 +SHAKE stats (type/ave/delta) on step 2230000 + 2 1.09001 1.10988e-06 + 4 0.945006 0 + 5 1.00001 7.02409e-06 + 6 109.47 0.000585852 +---------------- Step 2230000 ----- CPU = 7427.5969 (sec) ---------------- +TotEng = -3322.6616 KinEng = 686.6770 Temp = 317.0173 +PotEng = -4009.3386 E_bond = 0.2957 E_angle = 5.2905 +E_dihed = 1.0261 E_impro = 0.0000 E_vdwl = 742.1240 +E_coul = 14751.6920 E_long = -19509.7669 Press = -397.3695 +Volume = 10865.0144 +SHAKE stats (type/ave/delta) on step 2235000 + 2 1.08993 7.41621e-07 + 4 0.94494 0 + 5 0.999937 3.89517e-06 + 6 109.47 0.000377526 +---------------- Step 2235000 ----- CPU = 7444.5926 (sec) ---------------- +TotEng = -3329.0646 KinEng = 634.0188 Temp = 292.7067 +PotEng = -3963.0834 E_bond = 0.2854 E_angle = 6.4871 +E_dihed = 0.1860 E_impro = 0.0000 E_vdwl = 741.1124 +E_coul = 14800.1833 E_long = -19511.3376 Press = -392.8817 +Volume = 11096.7759 +SHAKE stats (type/ave/delta) on step 2240000 + 2 1.09004 5.11962e-08 + 4 0.945036 0 + 5 1.00004 4.02713e-06 + 6 109.47 0.000362547 +---------------- Step 2240000 ----- CPU = 7461.7696 (sec) ---------------- +TotEng = -3358.9449 KinEng = 631.7013 Temp = 291.6367 +PotEng = -3990.6463 E_bond = 0.7008 E_angle = 7.0095 +E_dihed = 0.7389 E_impro = 0.0000 E_vdwl = 713.1320 +E_coul = 14799.2753 E_long = -19511.5028 Press = -1571.8393 +Volume = 11172.7182 +SHAKE stats (type/ave/delta) on step 2245000 + 2 1.09012 5.39575e-07 + 4 0.945106 0 + 5 1.00011 5.45589e-06 + 6 109.47 0.000479413 +---------------- Step 2245000 ----- CPU = 7479.0598 (sec) ---------------- +TotEng = -3382.8597 KinEng = 652.6793 Temp = 301.3216 +PotEng = -4035.5389 E_bond = 0.5987 E_angle = 3.0263 +E_dihed = 1.3046 E_impro = 0.0000 E_vdwl = 785.6608 +E_coul = 14689.0560 E_long = -19515.1852 Press = 173.1286 +Volume = 10793.0648 +SHAKE stats (type/ave/delta) on step 2250000 + 2 1.09015 6.11511e-07 + 4 0.945132 1.11022e-15 + 5 1.00014 4.12491e-06 + 6 109.47 0.000380253 +---------------- Step 2250000 ----- CPU = 7496.0897 (sec) ---------------- +TotEng = -3276.4266 KinEng = 651.4122 Temp = 300.7366 +PotEng = -3927.8388 E_bond = 0.0719 E_angle = 5.2908 +E_dihed = 1.0738 E_impro = 0.0000 E_vdwl = 749.5850 +E_coul = 14822.6606 E_long = -19506.5210 Press = 245.3642 +Volume = 10873.1745 +SHAKE stats (type/ave/delta) on step 2255000 + 2 1.09019 4.94101e-07 + 4 0.945161 0 + 5 1.00017 6.32468e-06 + 6 109.47 0.000636753 +---------------- Step 2255000 ----- CPU = 7511.6922 (sec) ---------------- +TotEng = -3247.1446 KinEng = 644.8506 Temp = 297.7074 +PotEng = -3891.9952 E_bond = 0.7289 E_angle = 4.9529 +E_dihed = 1.8462 E_impro = 0.0000 E_vdwl = 801.5963 +E_coul = 14812.6436 E_long = -19513.7631 Press = 1584.9650 +Volume = 10854.6088 +SHAKE stats (type/ave/delta) on step 2260000 + 2 1.08991 3.88303e-07 + 4 0.94492 0 + 5 0.999916 3.8758e-06 + 6 109.47 0.000421211 +---------------- Step 2260000 ----- CPU = 7527.8438 (sec) ---------------- +TotEng = -3325.3746 KinEng = 661.0130 Temp = 305.1690 +PotEng = -3986.3876 E_bond = 0.4244 E_angle = 5.0941 +E_dihed = 0.8285 E_impro = 0.0000 E_vdwl = 718.0766 +E_coul = 14803.3513 E_long = -19514.1626 Press = -741.6908 +Volume = 10907.6169 +SHAKE stats (type/ave/delta) on step 2265000 + 2 1.08986 4.253e-07 + 4 0.944876 0 + 5 0.99987 4.77009e-06 + 6 109.47 0.000524697 +---------------- Step 2265000 ----- CPU = 7543.8793 (sec) ---------------- +TotEng = -3338.4854 KinEng = 650.4819 Temp = 300.3072 +PotEng = -3988.9673 E_bond = 1.5520 E_angle = 7.0943 +E_dihed = 1.1238 E_impro = 0.0000 E_vdwl = 775.6668 +E_coul = 14737.9933 E_long = -19512.3975 Press = 139.2486 +Volume = 11056.8253 +SHAKE stats (type/ave/delta) on step 2270000 + 2 1.09001 1.66654e-06 + 4 0.945012 0 + 5 1.00001 6.8688e-06 + 6 109.47 0.000648747 +---------------- Step 2270000 ----- CPU = 7559.7721 (sec) ---------------- +TotEng = -3360.4242 KinEng = 622.6866 Temp = 287.4749 +PotEng = -3983.1108 E_bond = 0.1782 E_angle = 1.8026 +E_dihed = 0.2492 E_impro = 0.0000 E_vdwl = 748.9086 +E_coul = 14777.2247 E_long = -19511.4742 Press = -376.7132 +Volume = 11040.4986 +SHAKE stats (type/ave/delta) on step 2275000 + 2 1.09001 1.03796e-06 + 4 0.945004 0 + 5 1.00001 7.01964e-06 + 6 109.47 0.000550738 +---------------- Step 2275000 ----- CPU = 7575.7094 (sec) ---------------- +TotEng = -3355.9305 KinEng = 642.0885 Temp = 296.4322 +PotEng = -3998.0191 E_bond = 0.0052 E_angle = 5.6306 +E_dihed = 1.0987 E_impro = 0.0000 E_vdwl = 716.1626 +E_coul = 14787.1068 E_long = -19508.0229 Press = -817.4756 +Volume = 10730.2180 +SHAKE stats (type/ave/delta) on step 2280000 + 2 1.09016 6.67235e-07 + 4 0.945135 0 + 5 1.00015 8.05339e-06 + 6 109.47 0.000592295 +---------------- Step 2280000 ----- CPU = 7593.8896 (sec) ---------------- +TotEng = -3371.7446 KinEng = 634.5977 Temp = 292.9739 +PotEng = -4006.3423 E_bond = 0.3685 E_angle = 2.3983 +E_dihed = 0.6073 E_impro = 0.0000 E_vdwl = 771.7948 +E_coul = 14733.7925 E_long = -19515.3036 Press = -244.0570 +Volume = 11043.9117 +SHAKE stats (type/ave/delta) on step 2285000 + 2 1.08993 9.34874e-08 + 4 0.944943 0 + 5 0.999941 4.82679e-06 + 6 109.47 0.000380374 +---------------- Step 2285000 ----- CPU = 7611.2007 (sec) ---------------- +TotEng = -3364.9087 KinEng = 633.3223 Temp = 292.3851 +PotEng = -3998.2310 E_bond = 0.1269 E_angle = 1.9440 +E_dihed = 0.2225 E_impro = 0.0000 E_vdwl = 747.0193 +E_coul = 14766.7998 E_long = -19514.3434 Press = -73.7784 +Volume = 10795.4490 +SHAKE stats (type/ave/delta) on step 2290000 + 2 1.09009 1.83658e-06 + 4 0.945076 0 + 5 1.00008 1.11802e-05 + 6 109.47 0.000954322 +---------------- Step 2290000 ----- CPU = 7628.7737 (sec) ---------------- +TotEng = -3349.3813 KinEng = 662.5040 Temp = 305.8574 +PotEng = -4011.8853 E_bond = 1.1707 E_angle = 3.0034 +E_dihed = 0.1200 E_impro = 0.0000 E_vdwl = 782.5981 +E_coul = 14711.9635 E_long = -19510.7410 Press = 369.8092 +Volume = 10895.7838 +SHAKE stats (type/ave/delta) on step 2295000 + 2 1.09016 4.03449e-07 + 4 0.945138 0 + 5 1.00015 5.34165e-06 + 6 109.47 0.000509314 +---------------- Step 2295000 ----- CPU = 7646.0274 (sec) ---------------- +TotEng = -3347.8769 KinEng = 656.1158 Temp = 302.9081 +PotEng = -4003.9927 E_bond = 0.6896 E_angle = 3.1834 +E_dihed = 0.4284 E_impro = 0.0000 E_vdwl = 757.1483 +E_coul = 14744.4697 E_long = -19509.9120 Press = -123.9757 +Volume = 10971.0925 +SHAKE stats (type/ave/delta) on step 2300000 + 2 1.08993 3.99973e-07 + 4 0.944937 0 + 5 0.999934 4.18436e-06 + 6 109.47 0.000426241 +---------------- Step 2300000 ----- CPU = 7663.1699 (sec) ---------------- +TotEng = -3258.6601 KinEng = 715.1087 Temp = 330.1433 +PotEng = -3973.7688 E_bond = 0.7860 E_angle = 4.3374 +E_dihed = 0.9335 E_impro = 0.0000 E_vdwl = 762.7554 +E_coul = 14768.3578 E_long = -19510.9389 Press = 163.2607 +Volume = 10944.2745 +SHAKE stats (type/ave/delta) on step 2305000 + 2 1.09006 7.99548e-07 + 4 0.945053 0 + 5 1.00006 4.43166e-06 + 6 109.47 0.000400429 +---------------- Step 2305000 ----- CPU = 7680.3336 (sec) ---------------- +TotEng = -3376.3841 KinEng = 645.7423 Temp = 298.1190 +PotEng = -4022.1264 E_bond = 0.6590 E_angle = 3.8933 +E_dihed = 0.2024 E_impro = 0.0000 E_vdwl = 782.5538 +E_coul = 14702.2251 E_long = -19511.6600 Press = -68.1785 +Volume = 11003.9890 +SHAKE stats (type/ave/delta) on step 2310000 + 2 1.08992 1.90703e-06 + 4 0.944931 0 + 5 0.999929 7.02564e-06 + 6 109.47 0.00066118 +---------------- Step 2310000 ----- CPU = 7697.3050 (sec) ---------------- +TotEng = -3395.0170 KinEng = 634.7641 Temp = 293.0507 +PotEng = -4029.7810 E_bond = 0.3918 E_angle = 3.3302 +E_dihed = 1.0799 E_impro = 0.0000 E_vdwl = 803.0415 +E_coul = 14673.2661 E_long = -19510.8905 Press = 625.2607 +Volume = 10931.4526 +SHAKE stats (type/ave/delta) on step 2315000 + 2 1.08983 1.7098e-06 + 4 0.944854 0 + 5 0.999846 8.71044e-06 + 6 109.47 0.00060087 +---------------- Step 2315000 ----- CPU = 7714.3298 (sec) ---------------- +TotEng = -3288.6717 KinEng = 651.4103 Temp = 300.7358 +PotEng = -3940.0820 E_bond = 0.1354 E_angle = 2.9324 +E_dihed = 0.2195 E_impro = 0.0000 E_vdwl = 802.1006 +E_coul = 14761.7652 E_long = -19507.2352 Press = 1202.4123 +Volume = 10911.4436 +SHAKE stats (type/ave/delta) on step 2320000 + 2 1.0899 9.5974e-07 + 4 0.944913 0 + 5 0.999911 8.25306e-06 + 6 109.47 0.000696874 +---------------- Step 2320000 ----- CPU = 7731.2961 (sec) ---------------- +TotEng = -3333.9011 KinEng = 627.1221 Temp = 289.5227 +PotEng = -3961.0233 E_bond = 0.0152 E_angle = 3.2017 +E_dihed = 0.3468 E_impro = 0.0000 E_vdwl = 696.5600 +E_coul = 14852.2860 E_long = -19513.4330 Press = -942.5840 +Volume = 10886.4456 +SHAKE stats (type/ave/delta) on step 2325000 + 2 1.08994 2.88023e-06 + 4 0.944948 0 + 5 0.999946 9.34567e-06 + 6 109.47 0.000890166 +---------------- Step 2325000 ----- CPU = 7748.4755 (sec) ---------------- +TotEng = -3319.2002 KinEng = 662.3341 Temp = 305.7789 +PotEng = -3981.5343 E_bond = 0.1689 E_angle = 3.0691 +E_dihed = 0.1042 E_impro = 0.0000 E_vdwl = 727.2639 +E_coul = 14797.4693 E_long = -19509.6097 Press = -574.2034 +Volume = 10960.1550 +SHAKE stats (type/ave/delta) on step 2330000 + 2 1.0899 9.67982e-07 + 4 0.944914 0 + 5 0.99991 3.7771e-06 + 6 109.47 0.000463426 +---------------- Step 2330000 ----- CPU = 7764.9907 (sec) ---------------- +TotEng = -3311.4102 KinEng = 668.3098 Temp = 308.5377 +PotEng = -3979.7200 E_bond = 0.5338 E_angle = 2.1320 +E_dihed = 0.2971 E_impro = 0.0000 E_vdwl = 714.3440 +E_coul = 14813.4114 E_long = -19510.4382 Press = -859.7667 +Volume = 10960.1718 +SHAKE stats (type/ave/delta) on step 2335000 + 2 1.09005 1.49745e-06 + 4 0.945046 0 + 5 1.00005 5.07988e-06 + 6 109.47 0.00058337 +---------------- Step 2335000 ----- CPU = 7781.7705 (sec) ---------------- +TotEng = -3319.6309 KinEng = 662.2824 Temp = 305.7551 +PotEng = -3981.9134 E_bond = 1.2236 E_angle = 2.8155 +E_dihed = 0.6398 E_impro = 0.0000 E_vdwl = 732.6696 +E_coul = 14790.5061 E_long = -19509.7680 Press = -69.2268 +Volume = 10700.9555 +SHAKE stats (type/ave/delta) on step 2340000 + 2 1.09003 3.67633e-07 + 4 0.945029 0 + 5 1.00003 3.88224e-06 + 6 109.47 0.000348713 +---------------- Step 2340000 ----- CPU = 7798.4622 (sec) ---------------- +TotEng = -3339.6482 KinEng = 642.5144 Temp = 296.6288 +PotEng = -3982.1626 E_bond = 0.5664 E_angle = 1.2656 +E_dihed = 0.6237 E_impro = 0.0000 E_vdwl = 730.5593 +E_coul = 14794.1572 E_long = -19509.3348 Press = -581.6387 +Volume = 11036.8374 +SHAKE stats (type/ave/delta) on step 2345000 + 2 1.09005 2.43892e-07 + 4 0.945046 0 + 5 1.00005 3.82813e-06 + 6 109.47 0.000410002 +---------------- Step 2345000 ----- CPU = 7815.3555 (sec) ---------------- +TotEng = -3305.0263 KinEng = 675.9810 Temp = 312.0793 +PotEng = -3981.0073 E_bond = 0.1118 E_angle = 3.4403 +E_dihed = 1.3019 E_impro = 0.0000 E_vdwl = 744.5216 +E_coul = 14782.5429 E_long = -19512.9258 Press = -272.0008 +Volume = 11057.3587 +SHAKE stats (type/ave/delta) on step 2350000 + 2 1.09008 4.61678e-07 + 4 0.945073 0 + 5 1.00008 3.84904e-06 + 6 109.47 0.000350841 +---------------- Step 2350000 ----- CPU = 7832.7329 (sec) ---------------- +TotEng = -3348.9015 KinEng = 634.9372 Temp = 293.1306 +PotEng = -3983.8387 E_bond = 1.5754 E_angle = 4.5247 +E_dihed = 0.0634 E_impro = 0.0000 E_vdwl = 739.0015 +E_coul = 14783.4789 E_long = -19512.4824 Press = -2.0180 +Volume = 10765.0999 +SHAKE stats (type/ave/delta) on step 2355000 + 2 1.09016 4.44161e-07 + 4 0.94514 0 + 5 1.00015 3.77968e-06 + 6 109.47 0.000426588 +---------------- Step 2355000 ----- CPU = 7849.3404 (sec) ---------------- +TotEng = -3307.5319 KinEng = 661.8702 Temp = 305.5648 +PotEng = -3969.4022 E_bond = 1.0023 E_angle = 3.9520 +E_dihed = 1.7594 E_impro = 0.0000 E_vdwl = 747.0020 +E_coul = 14788.3130 E_long = -19511.4308 Press = -333.1660 +Volume = 11012.9498 +SHAKE stats (type/ave/delta) on step 2360000 + 2 1.09004 4.01336e-06 + 4 0.945039 0 + 5 1.00004 9.59861e-06 + 6 109.47 0.0010319 +---------------- Step 2360000 ----- CPU = 7866.2351 (sec) ---------------- +TotEng = -3379.0886 KinEng = 636.2612 Temp = 293.7419 +PotEng = -4015.3498 E_bond = 0.4076 E_angle = 6.8003 +E_dihed = 0.3277 E_impro = 0.0000 E_vdwl = 782.4524 +E_coul = 14705.8947 E_long = -19511.2323 Press = -345.9638 +Volume = 11172.2516 +SHAKE stats (type/ave/delta) on step 2365000 + 2 1.08988 6.67315e-06 + 4 0.944901 0 + 5 0.999893 8.80395e-06 + 6 109.47 0.00102701 +---------------- Step 2365000 ----- CPU = 7883.0065 (sec) ---------------- +TotEng = -3382.2518 KinEng = 643.4949 Temp = 297.0815 +PotEng = -4025.7467 E_bond = 0.4029 E_angle = 4.7562 +E_dihed = 0.4395 E_impro = 0.0000 E_vdwl = 804.6748 +E_coul = 14678.6084 E_long = -19514.6285 Press = 694.4564 +Volume = 10898.2362 +SHAKE stats (type/ave/delta) on step 2370000 + 2 1.08999 8.77792e-07 + 4 0.94499 0 + 5 0.99999 3.47679e-06 + 6 109.47 0.000391494 +---------------- Step 2370000 ----- CPU = 7899.7567 (sec) ---------------- +TotEng = -3349.6036 KinEng = 650.2645 Temp = 300.2068 +PotEng = -3999.8680 E_bond = 0.8405 E_angle = 3.0076 +E_dihed = 0.4050 E_impro = 0.0000 E_vdwl = 790.9808 +E_coul = 14717.8903 E_long = -19512.9922 Press = 482.7137 +Volume = 11036.1177 +SHAKE stats (type/ave/delta) on step 2375000 + 2 1.0899 1.50355e-06 + 4 0.944909 0 + 5 0.999905 3.76658e-06 + 6 109.47 0.000383507 +---------------- Step 2375000 ----- CPU = 7916.3794 (sec) ---------------- +TotEng = -3323.4039 KinEng = 659.7949 Temp = 304.6067 +PotEng = -3983.1988 E_bond = 0.7935 E_angle = 3.4385 +E_dihed = 0.1116 E_impro = 0.0000 E_vdwl = 766.9427 +E_coul = 14756.5138 E_long = -19510.9989 Press = 232.2734 +Volume = 11078.9119 +SHAKE stats (type/ave/delta) on step 2380000 + 2 1.08992 7.64164e-07 + 4 0.944928 0 + 5 0.999925 5.78322e-06 + 6 109.47 0.000703636 +---------------- Step 2380000 ----- CPU = 7932.0120 (sec) ---------------- +TotEng = -3388.8570 KinEng = 631.5964 Temp = 291.5883 +PotEng = -4020.4534 E_bond = 0.1151 E_angle = 7.2266 +E_dihed = 0.2337 E_impro = 0.0000 E_vdwl = 810.2263 +E_coul = 14673.2970 E_long = -19511.5521 Press = 571.1572 +Volume = 10921.6045 +SHAKE stats (type/ave/delta) on step 2385000 + 2 1.09002 6.24492e-07 + 4 0.945016 0 + 5 1.00002 4.97756e-06 + 6 109.47 0.000448533 +---------------- Step 2385000 ----- CPU = 7947.6527 (sec) ---------------- +TotEng = -3380.3285 KinEng = 629.1012 Temp = 290.4363 +PotEng = -4009.4297 E_bond = 0.2561 E_angle = 5.9776 +E_dihed = 0.9036 E_impro = 0.0000 E_vdwl = 781.4969 +E_coul = 14716.1986 E_long = -19514.2625 Press = 82.4451 +Volume = 10929.3402 +SHAKE stats (type/ave/delta) on step 2390000 + 2 1.09003 2.14587e-06 + 4 0.945026 0 + 5 1.00003 8.09459e-06 + 6 109.47 0.000694253 +---------------- Step 2390000 ----- CPU = 7963.5464 (sec) ---------------- +TotEng = -3316.0124 KinEng = 672.8948 Temp = 310.6545 +PotEng = -3988.9072 E_bond = 0.1803 E_angle = 5.4365 +E_dihed = 0.2854 E_impro = 0.0000 E_vdwl = 831.9342 +E_coul = 14687.6139 E_long = -19514.3574 Press = 1164.0252 +Volume = 11064.3018 +SHAKE stats (type/ave/delta) on step 2395000 + 2 1.0899 2.21582e-07 + 4 0.944916 0 + 5 0.999912 4.3312e-06 + 6 109.47 0.000350865 +---------------- Step 2395000 ----- CPU = 7979.0299 (sec) ---------------- +TotEng = -3372.4318 KinEng = 632.2362 Temp = 291.8837 +PotEng = -4004.6680 E_bond = 0.3651 E_angle = 3.2349 +E_dihed = 1.1200 E_impro = 0.0000 E_vdwl = 749.5128 +E_coul = 14751.6928 E_long = -19510.5937 Press = -859.8524 +Volume = 11286.3160 +SHAKE stats (type/ave/delta) on step 2400000 + 2 1.09006 1.63263e-06 + 4 0.945049 0 + 5 1.00005 6.99652e-06 + 6 109.47 0.000551527 +---------------- Step 2400000 ----- CPU = 7994.8126 (sec) ---------------- +TotEng = -3432.7804 KinEng = 614.3235 Temp = 283.6139 +PotEng = -4047.1039 E_bond = 2.3070 E_angle = 2.1689 +E_dihed = 0.4588 E_impro = 0.0000 E_vdwl = 737.9489 +E_coul = 14721.4518 E_long = -19511.4393 Press = -725.3280 +Volume = 10965.0593 +SHAKE stats (type/ave/delta) on step 2405000 + 2 1.08992 1.67244e-06 + 4 0.944934 0 + 5 0.999932 1.04096e-05 + 6 109.47 0.000904696 +---------------- Step 2405000 ----- CPU = 8012.1206 (sec) ---------------- +TotEng = -3348.6223 KinEng = 656.9904 Temp = 303.3119 +PotEng = -4005.6127 E_bond = 0.4604 E_angle = 4.8098 +E_dihed = 0.4553 E_impro = 0.0000 E_vdwl = 749.7900 +E_coul = 14751.6442 E_long = -19512.7725 Press = -333.2014 +Volume = 10917.7040 +SHAKE stats (type/ave/delta) on step 2410000 + 2 1.08993 1.49739e-06 + 4 0.944937 0 + 5 0.999934 5.9177e-06 + 6 109.47 0.00045783 +---------------- Step 2410000 ----- CPU = 8029.5753 (sec) ---------------- +TotEng = -3362.4090 KinEng = 667.8057 Temp = 308.3050 +PotEng = -4030.2147 E_bond = 1.1105 E_angle = 5.5827 +E_dihed = 0.2283 E_impro = 0.0000 E_vdwl = 747.5708 +E_coul = 14729.0757 E_long = -19513.7828 Press = -270.8462 +Volume = 10827.0818 +SHAKE stats (type/ave/delta) on step 2415000 + 2 1.0901 1.60651e-06 + 4 0.945091 0 + 5 1.0001 1.18409e-05 + 6 109.47 0.000792685 +---------------- Step 2415000 ----- CPU = 8046.7380 (sec) ---------------- +TotEng = -3345.8306 KinEng = 667.5893 Temp = 308.2051 +PotEng = -4013.4199 E_bond = 1.1733 E_angle = 4.3072 +E_dihed = 0.1475 E_impro = 0.0000 E_vdwl = 741.0729 +E_coul = 14752.0192 E_long = -19512.1400 Press = -567.9530 +Volume = 10976.2561 +SHAKE stats (type/ave/delta) on step 2420000 + 2 1.09007 2.63366e-07 + 4 0.945064 0 + 5 1.00007 5.40119e-06 + 6 109.47 0.000357236 +---------------- Step 2420000 ----- CPU = 8064.4434 (sec) ---------------- +TotEng = -3362.1797 KinEng = 645.6956 Temp = 298.0975 +PotEng = -4007.8754 E_bond = 0.0501 E_angle = 3.5793 +E_dihed = 0.4507 E_impro = 0.0000 E_vdwl = 805.0945 +E_coul = 14694.7537 E_long = -19511.8037 Press = 688.3778 +Volume = 10908.3348 +SHAKE stats (type/ave/delta) on step 2425000 + 2 1.09012 9.79231e-08 + 4 0.945108 0 + 5 1.00012 3.3352e-06 + 6 109.47 0.000368694 +---------------- Step 2425000 ----- CPU = 8081.4098 (sec) ---------------- +TotEng = -3366.4605 KinEng = 635.8621 Temp = 293.5577 +PotEng = -4002.3227 E_bond = 0.1061 E_angle = 3.5977 +E_dihed = 1.1273 E_impro = 0.0000 E_vdwl = 786.6073 +E_coul = 14717.1627 E_long = -19510.9237 Press = 284.1108 +Volume = 10882.1481 +SHAKE stats (type/ave/delta) on step 2430000 + 2 1.09004 1.93926e-06 + 4 0.945036 0 + 5 1.00004 6.08662e-06 + 6 109.47 0.000510297 +---------------- Step 2430000 ----- CPU = 8098.8708 (sec) ---------------- +TotEng = -3366.6830 KinEng = 621.4523 Temp = 286.9051 +PotEng = -3988.1353 E_bond = 2.0405 E_angle = 2.6133 +E_dihed = 0.5686 E_impro = 0.0000 E_vdwl = 760.9360 +E_coul = 14757.5671 E_long = -19511.8608 Press = -351.7155 +Volume = 10953.7842 +SHAKE stats (type/ave/delta) on step 2435000 + 2 1.08995 2.68157e-06 + 4 0.944958 0 + 5 0.999957 6.91952e-06 + 6 109.47 0.000832026 +---------------- Step 2435000 ----- CPU = 8116.4313 (sec) ---------------- +TotEng = -3362.9025 KinEng = 655.6318 Temp = 302.6847 +PotEng = -4018.5342 E_bond = 0.3322 E_angle = 4.5969 +E_dihed = 1.8394 E_impro = 0.0000 E_vdwl = 793.6436 +E_coul = 14694.0334 E_long = -19512.9797 Press = 285.5034 +Volume = 10989.7902 +SHAKE stats (type/ave/delta) on step 2440000 + 2 1.08999 1.2868e-06 + 4 0.944989 0 + 5 0.999989 8.02105e-06 + 6 109.47 0.000782924 +---------------- Step 2440000 ----- CPU = 8133.8384 (sec) ---------------- +TotEng = -3319.8497 KinEng = 678.0402 Temp = 313.0299 +PotEng = -3997.8899 E_bond = 0.1328 E_angle = 3.1599 +E_dihed = 0.5884 E_impro = 0.0000 E_vdwl = 791.6143 +E_coul = 14718.5283 E_long = -19511.9135 Press = -17.8912 +Volume = 11245.9545 +SHAKE stats (type/ave/delta) on step 2445000 + 2 1.09001 1.14245e-07 + 4 0.945009 0 + 5 1.00001 3.90532e-06 + 6 109.47 0.00036211 +---------------- Step 2445000 ----- CPU = 8151.6069 (sec) ---------------- +TotEng = -3390.1568 KinEng = 661.4850 Temp = 305.3869 +PotEng = -4051.6418 E_bond = 1.0695 E_angle = 2.2572 +E_dihed = 0.9502 E_impro = 0.0000 E_vdwl = 779.1705 +E_coul = 14676.5827 E_long = -19511.6720 Press = -311.6090 +Volume = 10892.4263 +SHAKE stats (type/ave/delta) on step 2450000 + 2 1.09005 1.09593e-06 + 4 0.945045 0 + 5 1.00005 5.78459e-06 + 6 109.47 0.00044433 +---------------- Step 2450000 ----- CPU = 8169.1524 (sec) ---------------- +TotEng = -3396.7302 KinEng = 597.1958 Temp = 275.7066 +PotEng = -3993.9260 E_bond = 0.2908 E_angle = 4.3531 +E_dihed = 0.9276 E_impro = 0.0000 E_vdwl = 738.7807 +E_coul = 14773.6416 E_long = -19511.9198 Press = -563.0310 +Volume = 11016.0470 +SHAKE stats (type/ave/delta) on step 2455000 + 2 1.09004 4.00279e-06 + 4 0.945033 0 + 5 1.00003 9.21636e-06 + 6 109.47 0.00104712 +---------------- Step 2455000 ----- CPU = 8185.8981 (sec) ---------------- +TotEng = -3376.4176 KinEng = 638.2912 Temp = 294.6791 +PotEng = -4014.7088 E_bond = 0.5810 E_angle = 2.8848 +E_dihed = 1.4788 E_impro = 0.0000 E_vdwl = 800.1760 +E_coul = 14691.3438 E_long = -19511.1732 Press = 316.9603 +Volume = 11124.1550 +SHAKE stats (type/ave/delta) on step 2460000 + 2 1.09008 1.94579e-06 + 4 0.945069 0 + 5 1.00007 9.13087e-06 + 6 109.47 0.000666893 +---------------- Step 2460000 ----- CPU = 8203.0807 (sec) ---------------- +TotEng = -3370.9639 KinEng = 637.6678 Temp = 294.3913 +PotEng = -4008.6316 E_bond = 0.2638 E_angle = 3.3350 +E_dihed = 0.3125 E_impro = 0.0000 E_vdwl = 774.3136 +E_coul = 14725.1035 E_long = -19511.9600 Press = 117.6711 +Volume = 11059.8670 +SHAKE stats (type/ave/delta) on step 2465000 + 2 1.08991 1.95549e-06 + 4 0.944925 0 + 5 0.999922 1.02331e-05 + 6 109.47 0.00132836 +---------------- Step 2465000 ----- CPU = 8220.3414 (sec) ---------------- +TotEng = -3366.8485 KinEng = 647.0079 Temp = 298.7033 +PotEng = -4013.8564 E_bond = 1.1491 E_angle = 4.0375 +E_dihed = 1.3499 E_impro = 0.0000 E_vdwl = 801.2999 +E_coul = 14690.4133 E_long = -19512.1062 Press = 614.5505 +Volume = 10728.2922 +SHAKE stats (type/ave/delta) on step 2470000 + 2 1.08995 1.44445e-06 + 4 0.944952 0 + 5 0.99995 7.35068e-06 + 6 109.47 0.000682224 +---------------- Step 2470000 ----- CPU = 8237.5431 (sec) ---------------- +TotEng = -3375.8772 KinEng = 623.0154 Temp = 287.6267 +PotEng = -3998.8926 E_bond = 0.2181 E_angle = 2.7979 +E_dihed = 0.7096 E_impro = 0.0000 E_vdwl = 731.9710 +E_coul = 14777.9898 E_long = -19512.5788 Press = -566.8376 +Volume = 10738.6902 +SHAKE stats (type/ave/delta) on step 2475000 + 2 1.08989 3.74968e-07 + 4 0.944909 0 + 5 0.999904 4.47089e-06 + 6 109.47 0.000383876 +---------------- Step 2475000 ----- CPU = 8254.7608 (sec) ---------------- +TotEng = -3292.9305 KinEng = 684.7539 Temp = 316.1295 +PotEng = -3977.6843 E_bond = 0.0105 E_angle = 6.7287 +E_dihed = 1.3178 E_impro = 0.0000 E_vdwl = 780.7382 +E_coul = 14747.1056 E_long = -19513.5851 Press = 727.4152 +Volume = 10784.7593 +SHAKE stats (type/ave/delta) on step 2480000 + 2 1.08998 3.73106e-07 + 4 0.944986 0 + 5 0.999986 4.70214e-06 + 6 109.47 0.000383575 +---------------- Step 2480000 ----- CPU = 8271.4931 (sec) ---------------- +TotEng = -3350.4274 KinEng = 652.5035 Temp = 301.2405 +PotEng = -4002.9309 E_bond = 1.9015 E_angle = 3.0163 +E_dihed = 0.2524 E_impro = 0.0000 E_vdwl = 767.5293 +E_coul = 14738.9808 E_long = -19514.6112 Press = -395.6791 +Volume = 11248.6992 +SHAKE stats (type/ave/delta) on step 2485000 + 2 1.09004 3.71562e-06 + 4 0.945038 0 + 5 1.00004 1.23622e-05 + 6 109.47 0.00105067 +---------------- Step 2485000 ----- CPU = 8288.8911 (sec) ---------------- +TotEng = -3380.5684 KinEng = 649.2651 Temp = 299.7454 +PotEng = -4029.8335 E_bond = 0.0238 E_angle = 8.2512 +E_dihed = 0.3770 E_impro = 0.0000 E_vdwl = 782.0012 +E_coul = 14689.0086 E_long = -19509.4954 Press = 408.8764 +Volume = 10606.7760 +SHAKE stats (type/ave/delta) on step 2490000 + 2 1.09003 1.64952e-06 + 4 0.94503 0 + 5 1.00003 4.7441e-06 + 6 109.47 0.000412265 +---------------- Step 2490000 ----- CPU = 8305.8742 (sec) ---------------- +TotEng = -3341.5162 KinEng = 635.5155 Temp = 293.3976 +PotEng = -3977.0317 E_bond = 1.2544 E_angle = 2.9422 +E_dihed = 0.8958 E_impro = 0.0000 E_vdwl = 731.7283 +E_coul = 14798.2964 E_long = -19512.1489 Press = -576.9018 +Volume = 11011.1773 +SHAKE stats (type/ave/delta) on step 2495000 + 2 1.09002 4.36315e-07 + 4 0.945014 0 + 5 1.00002 3.59312e-06 + 6 109.47 0.000376437 +---------------- Step 2495000 ----- CPU = 8322.8568 (sec) ---------------- +TotEng = -3334.9487 KinEng = 628.4278 Temp = 290.1255 +PotEng = -3963.3764 E_bond = 0.2841 E_angle = 7.7271 +E_dihed = 0.8288 E_impro = 0.0000 E_vdwl = 769.7780 +E_coul = 14768.5726 E_long = -19510.5671 Press = -260.7552 +Volume = 11198.0001 +SHAKE stats (type/ave/delta) on step 2500000 + 2 1.09009 2.55328e-07 + 4 0.945075 0 + 5 1.00008 3.89337e-06 + 6 109.47 0.000390604 +---------------- Step 2500000 ----- CPU = 8340.5058 (sec) ---------------- +TotEng = -3343.5390 KinEng = 654.0969 Temp = 301.9761 +PotEng = -3997.6359 E_bond = 0.6641 E_angle = 2.7762 +E_dihed = 0.4874 E_impro = 0.0000 E_vdwl = 740.9643 +E_coul = 14767.2750 E_long = -19509.8030 Press = -367.9831 +Volume = 10840.7313 +Loop time of 8340.51 on 6 procs for 2500000 steps with 1090 atoms -Pair time (%) = 3622.79 (52.7331) -Bond time (%) = 9.39592 (0.136767) -Kspce time (%) = 1259.6 (18.3347) -Neigh time (%) = 485.8 (7.07128) -Comm time (%) = 633.813 (9.22575) -Outpt time (%) = 0.226176 (0.00329221) -Other time (%) = 858.415 (12.495) +Pair time (%) = 4677.52 (56.0819) +Bond time (%) = 14.0326 (0.168246) +Kspce time (%) = 1299.2 (15.577) +Neigh time (%) = 691.098 (8.28605) +Comm time (%) = 611.306 (7.32937) +Outpt time (%) = 0.108031 (0.00129526) +Other time (%) = 1047.24 (12.5561) -FFT time (% of Kspce) = 164.156 (13.0323) -FFT Gflps 3d (1d only) = 3.92364 52.6979 +Nlocal: 181.667 ave 196 max 170 min +Histogram: 1 1 1 0 0 1 1 0 0 1 +Nghost: 4924.67 ave 4990 max 4854 min +Histogram: 1 1 0 0 0 1 1 1 0 1 +Neighs: 66098.7 ave 70380 max 62265 min +Histogram: 1 0 1 1 1 0 0 0 1 1 -Nlocal: 136.25 ave 146 max 125 min -Histogram: 2 0 1 0 1 0 1 0 0 3 -Nghost: 4178 ave 4297 max 4069 min -Histogram: 2 0 0 1 0 3 0 0 1 1 -Neighs: 49252.6 ave 54792 max 44129 min -Histogram: 1 0 0 3 0 2 1 0 0 1 - -Total # of neighbors = 394021 -Ave neighs/atom = 361.487 +Total # of neighbors = 396592 +Ave neighs/atom = 363.846 Ave special neighs/atom = 2.05872 -Neighbor list builds = 206293 -Dangerous builds = 33155 +Neighbor list builds = 206217 +Dangerous builds = 32815 write_restart restart.*.lmp PPPM initialization ... - G vector (1/distance) = 0.267677 + G vector (1/distance) = 0.26783 grid = 12 12 12 stencil order = 5 - estimated absolute RMS force accuracy = 0.0259077 - estimated relative force accuracy = 7.80203e-05 + estimated absolute RMS force accuracy = 0.0257669 + estimated relative force accuracy = 7.75963e-05 using double precision FFTs - 3d grid and FFT values/proc = 2197 288 + 3d grid and FFT values/proc = 2717 288 write_data data.*.lmp PPPM initialization ... - G vector (1/distance) = 0.267677 + G vector (1/distance) = 0.26783 grid = 12 12 12 stencil order = 5 - estimated absolute RMS force accuracy = 0.0259077 - estimated relative force accuracy = 7.80203e-05 + estimated absolute RMS force accuracy = 0.0257669 + estimated relative force accuracy = 7.75963e-05 using double precision FFTs - 3d grid and FFT values/proc = 2197 288 + 3d grid and FFT values/proc = 2717 288 diff --git a/examples/USER/fep/CC-CO/fep10/fep10.lmp b/examples/USER/fep/CC-CO/fep10/fep10.lmp index d08274c5e1..553d308fe8 100644 --- a/examples/USER/fep/CC-CO/fep10/fep10.lmp +++ b/examples/USER/fep/CC-CO/fep10/fep10.lmp @@ -1,22 +1,22 @@ # Time-averaged data for fix fFEP # TimeStep c_cFEP[1] c_cFEP[2] -125000 1.61722 0.0816181 -250000 1.4554 0.108446 -375000 1.12276 0.187761 -500000 0.882162 0.274771 -625000 0.654849 0.384243 -750000 0.480932 0.495323 -875000 0.368114 0.579941 -1000000 0.307984 0.63715 -1125000 0.264054 0.683279 -1250000 0.193663 0.761243 -1375000 0.146131 0.817137 -1500000 0.0980797 0.876785 -1625000 0.0597639 0.930022 -1750000 0.0209208 0.987792 -1875000 -0.0146947 1.04379 -2000000 -0.0540298 1.11055 -2125000 -0.0886095 1.17399 -2250000 -0.124106 1.24444 -2375000 -0.1586 1.31721 -2500000 -0.187727 1.38222 +125000 1.6302 0.0823708 +250000 1.42237 0.11283 +375000 1.1798 0.168088 +500000 0.869449 0.279336 +625000 0.610803 0.412455 +750000 0.489597 0.486584 +875000 0.34439 0.601048 +1000000 0.303411 0.640696 +1125000 0.244627 0.70206 +1250000 0.204737 0.746389 +1375000 0.144716 0.816302 +1500000 0.0941156 0.880968 +1625000 0.0575351 0.933564 +1750000 0.0171831 0.992497 +1875000 -0.018964 1.05078 +2000000 -0.0457397 1.09726 +2125000 -0.0904898 1.17888 +2250000 -0.128205 1.25226 +2375000 -0.155891 1.31122 +2500000 -0.194237 1.3965 diff --git a/examples/USER/fep/CC-CO/fep10/in.fep10.lmp b/examples/USER/fep/CC-CO/fep10/in.fep10.lmp index bf01e38ff7..a7421d32ff 100644 --- a/examples/USER/fep/CC-CO/fep10/in.fep10.lmp +++ b/examples/USER/fep/CC-CO/fep10/in.fep10.lmp @@ -67,7 +67,7 @@ neighbor 2.0 bin timestep 2.0 -# velocity all create ${temp} 12345 +velocity all create ${temp} 12345 thermo_style multi thermo ${nprint} diff --git a/examples/USER/fep/CC-CO/fep10/log.lammps b/examples/USER/fep/CC-CO/fep10/log.lammps index 65c9b2b1a6..28fc66b803 100644 --- a/examples/USER/fep/CC-CO/fep10/log.lammps +++ b/examples/USER/fep/CC-CO/fep10/log.lammps @@ -1,4 +1,4 @@ -LAMMPS (11 Nov 2013) +LAMMPS (12 Apr 2014) # created by fftool units real @@ -11,14 +11,21 @@ dihedral_style opls special_bonds lj/coul 0.0 0.0 0.5 read_data data.1.lmp - 1 = max bonds/atom - 10 = max angles/atom - 12 = max dihedrals/atom orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438) - 2 by 2 by 2 MPI processor grid + 1 by 2 by 3 MPI processor grid + reading atoms ... 1090 atoms + scanning bonds ... + 1 = max bonds/atom + scanning angles ... + 10 = max angles/atom + scanning dihedrals ... + 12 = max dihedrals/atom + reading bonds ... 729 bonds + reading angles ... 377 angles + reading dihedrals ... 16 dihedrals 5 = max # of 1-2 neighbors 4 = max # of 1-3 neighbors @@ -82,7 +89,8 @@ neighbor 2.0 bin timestep 2.0 -# velocity all create ${temp} 12345 +velocity all create ${temp} 12345 +velocity all create 300 12345 thermo_style multi thermo ${nprint} @@ -109,594 +117,591 @@ PPPM initialization ... estimated absolute RMS force accuracy = 0.0169285 estimated relative force accuracy = 5.09797e-05 using double precision FFTs - 3d grid and FFT values/proc = 2744 512 + 3d grid and FFT values/proc = 3696 675 SHAKE stats (type/ave/delta) on step 0 2 1.09 4.99625e-06 4 0.945001 0 5 1 1.58341e-05 6 109.47 0.0012593 -Memory usage per processor = 9.53747 Mbytes +Memory usage per processor = 8.7571 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -266.5942 KinEng = 0.0000 Temp = 0.0000 +TotEng = 707.2365 KinEng = 973.8306 Temp = 449.5872 PotEng = -266.5942 E_bond = 0.0000 E_angle = 0.3094 E_dihed = 0.0001 E_impro = 0.0000 E_vdwl = -192.3381 -E_coul = 19401.7505 E_long = -19476.3160 Press = 407.3990 +E_coul = 19401.7505 E_long = -19476.3160 Press = 2836.9382 Volume = 19438.0383 SHAKE stats (type/ave/delta) on step 5000 - 2 1.08998 1.55203e-07 - 4 0.944979 0 - 5 0.999978 4.89533e-06 - 6 109.47 0.000421376 ----------------- Step 5000 ----- CPU = 13.2172 (sec) ---------------- -TotEng = -3383.4942 KinEng = 634.9394 Temp = 293.1317 -PotEng = -4018.4336 E_bond = 0.0365 E_angle = 3.5699 -E_dihed = 0.7006 E_impro = 0.0000 E_vdwl = 748.4963 -E_coul = 14906.7004 E_long = -19677.9374 Press = -406.3960 -Volume = 11087.1286 + 2 1.09004 1.14114e-07 + 4 0.945034 0 + 5 1.00004 4.56853e-06 + 6 109.47 0.000374186 +---------------- Step 5000 ----- CPU = 16.8515 (sec) ---------------- +TotEng = -3370.5433 KinEng = 681.7651 Temp = 314.7496 +PotEng = -4052.3083 E_bond = 0.0580 E_angle = 1.9392 +E_dihed = 0.9375 E_impro = 0.0000 E_vdwl = 774.2160 +E_coul = 14848.6798 E_long = -19678.1389 Press = 238.7204 +Volume = 10912.0286 SHAKE stats (type/ave/delta) on step 10000 - 2 1.09003 1.53239e-06 - 4 0.945028 0 - 5 1.00003 5.36239e-06 - 6 109.47 0.000435909 ----------------- Step 10000 ----- CPU = 26.9993 (sec) ---------------- -TotEng = -3345.7009 KinEng = 642.2332 Temp = 296.4990 -PotEng = -3987.9341 E_bond = 0.6767 E_angle = 4.4609 -E_dihed = 0.2467 E_impro = 0.0000 E_vdwl = 799.8138 -E_coul = 14887.3334 E_long = -19680.4656 Press = 552.5857 -Volume = 11122.4632 + 2 1.09001 1.37824e-06 + 4 0.945008 0 + 5 1.00001 5.50137e-06 + 6 109.47 0.000541084 +---------------- Step 10000 ----- CPU = 34.6062 (sec) ---------------- +TotEng = -3353.6198 KinEng = 665.2337 Temp = 307.1176 +PotEng = -4018.8535 E_bond = 0.7572 E_angle = 2.1829 +E_dihed = 2.4095 E_impro = 0.0000 E_vdwl = 795.8629 +E_coul = 14859.5486 E_long = -19679.6146 Press = 877.3928 +Volume = 10808.1035 SHAKE stats (type/ave/delta) on step 15000 - 2 1.09013 6.02464e-07 - 4 0.945114 0 - 5 1.00012 6.10861e-06 - 6 109.47 0.000626799 ----------------- Step 15000 ----- CPU = 41.2928 (sec) ---------------- -TotEng = -3382.4670 KinEng = 647.2520 Temp = 298.8160 -PotEng = -4029.7190 E_bond = 0.0095 E_angle = 3.0781 -E_dihed = 0.3451 E_impro = 0.0000 E_vdwl = 699.4619 -E_coul = 14946.7340 E_long = -19679.3476 Press = -1383.0799 -Volume = 11017.9983 + 2 1.09004 2.04066e-06 + 4 0.945034 0 + 5 1.00004 7.55143e-06 + 6 109.47 0.00056449 +---------------- Step 15000 ----- CPU = 51.9905 (sec) ---------------- +TotEng = -3370.0796 KinEng = 658.0987 Temp = 303.8236 +PotEng = -4028.1784 E_bond = 0.3944 E_angle = 1.5020 +E_dihed = 0.2649 E_impro = 0.0000 E_vdwl = 766.9618 +E_coul = 14881.9880 E_long = -19679.2895 Press = 167.1445 +Volume = 10924.5987 SHAKE stats (type/ave/delta) on step 20000 - 2 1.08996 6.9901e-07 - 4 0.944969 0 - 5 0.999968 5.19639e-06 - 6 109.47 0.000464438 ----------------- Step 20000 ----- CPU = 55.1978 (sec) ---------------- -TotEng = -3340.1098 KinEng = 653.7106 Temp = 301.7978 -PotEng = -3993.8204 E_bond = 0.5980 E_angle = 3.4706 -E_dihed = 0.6126 E_impro = 0.0000 E_vdwl = 761.2447 -E_coul = 14918.6014 E_long = -19678.3477 Press = 103.8673 -Volume = 10905.2641 + 2 1.08997 1.17664e-07 + 4 0.944976 0 + 5 0.999976 4.90604e-06 + 6 109.47 0.000396653 +---------------- Step 20000 ----- CPU = 69.3807 (sec) ---------------- +TotEng = -3401.0695 KinEng = 623.3932 Temp = 287.8011 +PotEng = -4024.4627 E_bond = 0.2185 E_angle = 3.5054 +E_dihed = 0.0830 E_impro = 0.0000 E_vdwl = 748.2341 +E_coul = 14902.0667 E_long = -19678.5704 Press = -524.4047 +Volume = 11134.1884 SHAKE stats (type/ave/delta) on step 25000 - 2 1.08999 8.31898e-07 - 4 0.944994 0 - 5 0.999995 5.24414e-06 - 6 109.47 0.000505141 ----------------- Step 25000 ----- CPU = 69.3243 (sec) ---------------- -TotEng = -3426.4304 KinEng = 606.3649 Temp = 279.9397 -PotEng = -4032.7954 E_bond = 0.0443 E_angle = 5.5551 -E_dihed = 0.5483 E_impro = 0.0000 E_vdwl = 727.2570 -E_coul = 14914.7425 E_long = -19680.9425 Press = -784.4818 -Volume = 10858.5036 -SHAKE stats (type/ave/delta) on step 30000 - 2 1.0901 1.15058e-06 - 4 0.945085 0 - 5 1.00009 9.92902e-06 - 6 109.47 0.000580593 ----------------- Step 30000 ----- CPU = 83.2212 (sec) ---------------- -TotEng = -3381.5229 KinEng = 645.5075 Temp = 298.0106 -PotEng = -4027.0303 E_bond = 1.0147 E_angle = 4.5064 -E_dihed = 0.7444 E_impro = 0.0000 E_vdwl = 731.0098 -E_coul = 14916.9920 E_long = -19681.2976 Press = -1326.4168 -Volume = 11257.3218 -SHAKE stats (type/ave/delta) on step 35000 - 2 1.08993 3.95473e-07 - 4 0.944942 1.66533e-15 - 5 0.999939 4.14112e-06 - 6 109.47 0.000451673 ----------------- Step 35000 ----- CPU = 97.4749 (sec) ---------------- -TotEng = -3409.2922 KinEng = 649.3395 Temp = 299.7797 -PotEng = -4058.6317 E_bond = 0.7021 E_angle = 2.6661 -E_dihed = 1.2541 E_impro = 0.0000 E_vdwl = 792.3219 -E_coul = 14825.9423 E_long = -19681.5182 Press = 100.5285 -Volume = 10906.6112 -SHAKE stats (type/ave/delta) on step 40000 - 2 1.08995 1.6058e-06 - 4 0.944957 0 - 5 0.999956 1.07313e-05 - 6 109.47 0.00115931 ----------------- Step 40000 ----- CPU = 111.5654 (sec) ---------------- -TotEng = -3441.9406 KinEng = 642.0275 Temp = 296.4040 -PotEng = -4083.9681 E_bond = 0.6100 E_angle = 3.0456 -E_dihed = 0.7014 E_impro = 0.0000 E_vdwl = 792.6662 -E_coul = 14801.0926 E_long = -19682.0840 Press = 118.3098 -Volume = 10963.8694 -SHAKE stats (type/ave/delta) on step 45000 - 2 1.08998 1.04599e-06 - 4 0.944986 0 - 5 0.999986 5.35186e-06 - 6 109.47 0.000627756 ----------------- Step 45000 ----- CPU = 125.6351 (sec) ---------------- -TotEng = -3356.3747 KinEng = 623.6826 Temp = 287.9348 -PotEng = -3980.0573 E_bond = 0.3499 E_angle = 4.3720 -E_dihed = 0.9749 E_impro = 0.0000 E_vdwl = 778.6759 -E_coul = 14913.3521 E_long = -19677.7821 Press = 125.1045 -Volume = 11142.7284 -SHAKE stats (type/ave/delta) on step 50000 - 2 1.08996 9.49036e-07 - 4 0.944964 0 - 5 0.999963 4.65203e-06 - 6 109.47 0.000428836 ----------------- Step 50000 ----- CPU = 139.6417 (sec) ---------------- -TotEng = -3415.6154 KinEng = 642.8721 Temp = 296.7939 -PotEng = -4058.4874 E_bond = 0.4910 E_angle = 3.3165 -E_dihed = 1.1549 E_impro = 0.0000 E_vdwl = 787.4621 -E_coul = 14827.4355 E_long = -19678.3475 Press = 85.2153 -Volume = 10850.9887 -SHAKE stats (type/ave/delta) on step 55000 - 2 1.09014 2.6851e-06 - 4 0.945122 0 - 5 1.00013 8.49848e-06 - 6 109.47 0.000741435 ----------------- Step 55000 ----- CPU = 153.8183 (sec) ---------------- -TotEng = -3357.3893 KinEng = 684.0642 Temp = 315.8110 -PotEng = -4041.4534 E_bond = 0.4871 E_angle = 3.7468 -E_dihed = 0.0439 E_impro = 0.0000 E_vdwl = 750.0611 -E_coul = 14882.0813 E_long = -19677.8737 Press = -363.1159 -Volume = 11019.5048 -SHAKE stats (type/ave/delta) on step 60000 - 2 1.0901 3.53394e-07 - 4 0.945086 0 - 5 1.00009 5.60606e-06 - 6 109.47 0.000348753 ----------------- Step 60000 ----- CPU = 167.9144 (sec) ---------------- -TotEng = -3383.9519 KinEng = 626.2951 Temp = 289.1409 -PotEng = -4010.2471 E_bond = 0.1148 E_angle = 3.5210 -E_dihed = 1.6876 E_impro = 0.0000 E_vdwl = 756.3407 -E_coul = 14909.3413 E_long = -19681.2525 Press = -476.4276 -Volume = 11203.8238 -SHAKE stats (type/ave/delta) on step 65000 - 2 1.09004 1.91312e-07 - 4 0.945031 0 - 5 1.00003 3.90185e-06 - 6 109.47 0.000373418 ----------------- Step 65000 ----- CPU = 181.9827 (sec) ---------------- -TotEng = -3356.8472 KinEng = 648.8496 Temp = 299.5536 -PotEng = -4005.6968 E_bond = 0.3377 E_angle = 4.0560 -E_dihed = 0.3289 E_impro = 0.0000 E_vdwl = 645.4054 -E_coul = 15022.9356 E_long = -19678.7603 Press = -2539.1267 -Volume = 11255.0718 -SHAKE stats (type/ave/delta) on step 70000 - 2 1.09003 2.44728e-07 - 4 0.945027 0 - 5 1.00003 3.86439e-06 - 6 109.47 0.000372428 ----------------- Step 70000 ----- CPU = 196.1453 (sec) ---------------- -TotEng = -3363.2180 KinEng = 642.0859 Temp = 296.4310 -PotEng = -4005.3040 E_bond = 0.0973 E_angle = 5.9860 -E_dihed = 3.4479 E_impro = 0.0000 E_vdwl = 767.4301 -E_coul = 14894.4859 E_long = -19676.7511 Press = 227.0095 -Volume = 10768.9279 -SHAKE stats (type/ave/delta) on step 75000 - 2 1.08992 3.81983e-06 - 4 0.944928 0 - 5 0.999925 8.58495e-06 - 6 109.47 0.000927398 ----------------- Step 75000 ----- CPU = 210.4001 (sec) ---------------- -TotEng = -3335.4314 KinEng = 655.6464 Temp = 302.6914 -PotEng = -3991.0778 E_bond = 1.3033 E_angle = 2.6595 -E_dihed = 3.1758 E_impro = 0.0000 E_vdwl = 764.1239 -E_coul = 14919.5029 E_long = -19681.8432 Press = 35.7110 -Volume = 11091.0593 -SHAKE stats (type/ave/delta) on step 80000 - 2 1.09 3.71654e-07 - 4 0.945001 0 - 5 1 4.7633e-06 - 6 109.47 0.00047909 ----------------- Step 80000 ----- CPU = 224.7957 (sec) ---------------- -TotEng = -3416.4359 KinEng = 631.4332 Temp = 291.5129 -PotEng = -4047.8691 E_bond = 0.3253 E_angle = 5.1730 -E_dihed = 3.0343 E_impro = 0.0000 E_vdwl = 789.9565 -E_coul = 14832.7447 E_long = -19679.1029 Press = 159.5114 -Volume = 10967.2255 -SHAKE stats (type/ave/delta) on step 85000 - 2 1.09003 9.89465e-07 - 4 0.945024 0 - 5 1.00003 1.18475e-05 - 6 109.47 0.000665894 ----------------- Step 85000 ----- CPU = 239.0318 (sec) ---------------- -TotEng = -3324.8249 KinEng = 650.8993 Temp = 300.4999 -PotEng = -3975.7243 E_bond = 0.0711 E_angle = 2.4652 -E_dihed = 0.2260 E_impro = 0.0000 E_vdwl = 715.4945 -E_coul = 14983.0746 E_long = -19677.0556 Press = -774.7945 -Volume = 11070.6600 -SHAKE stats (type/ave/delta) on step 90000 - 2 1.09002 1.89812e-06 - 4 0.945017 0 - 5 1.00002 9.78569e-06 - 6 109.47 0.000775207 ----------------- Step 90000 ----- CPU = 253.5963 (sec) ---------------- -TotEng = -3328.6386 KinEng = 651.6756 Temp = 300.8582 -PotEng = -3980.3142 E_bond = 1.2369 E_angle = 5.4758 -E_dihed = 1.0874 E_impro = 0.0000 E_vdwl = 741.1274 -E_coul = 14949.8713 E_long = -19679.1130 Press = -474.6910 -Volume = 11173.9158 -SHAKE stats (type/ave/delta) on step 95000 - 2 1.08993 1.01037e-06 - 4 0.944943 0 - 5 0.999941 4.12993e-06 - 6 109.47 0.000378564 ----------------- Step 95000 ----- CPU = 268.1590 (sec) ---------------- -TotEng = -3354.4992 KinEng = 636.4184 Temp = 293.8145 -PotEng = -3990.9176 E_bond = 0.2295 E_angle = 4.3092 -E_dihed = 0.6261 E_impro = 0.0000 E_vdwl = 759.3081 -E_coul = 14922.1164 E_long = -19677.5069 Press = 23.1500 -Volume = 11102.5199 -SHAKE stats (type/ave/delta) on step 100000 - 2 1.08996 2.69869e-06 - 4 0.944969 0 - 5 0.999967 6.19999e-06 - 6 109.47 0.000807005 ----------------- Step 100000 ----- CPU = 282.3154 (sec) ---------------- -TotEng = -3407.8985 KinEng = 653.2829 Temp = 301.6003 -PotEng = -4061.1814 E_bond = 0.5919 E_angle = 1.3075 -E_dihed = 0.4663 E_impro = 0.0000 E_vdwl = 797.0183 -E_coul = 14817.1160 E_long = -19677.6815 Press = -42.8806 -Volume = 11094.0219 -SHAKE stats (type/ave/delta) on step 105000 - 2 1.08998 8.74042e-07 - 4 0.944982 0 - 5 0.999982 6.15791e-06 - 6 109.47 0.000847402 ----------------- Step 105000 ----- CPU = 296.4989 (sec) ---------------- -TotEng = -3365.7763 KinEng = 685.8710 Temp = 316.6452 -PotEng = -4051.6473 E_bond = 0.7228 E_angle = 2.1779 -E_dihed = 0.6094 E_impro = 0.0000 E_vdwl = 716.2686 -E_coul = 14906.4240 E_long = -19677.8501 Press = -942.5434 -Volume = 10853.0242 -SHAKE stats (type/ave/delta) on step 110000 - 2 1.09003 1.37498e-07 - 4 0.945026 0 - 5 1.00003 5.19846e-06 - 6 109.47 0.000427973 ----------------- Step 110000 ----- CPU = 311.2887 (sec) ---------------- -TotEng = -3363.3757 KinEng = 654.3297 Temp = 302.0836 -PotEng = -4017.7054 E_bond = 0.6988 E_angle = 3.1840 -E_dihed = 0.8508 E_impro = 0.0000 E_vdwl = 759.2326 -E_coul = 14896.4248 E_long = -19678.0964 Press = 416.6138 -Volume = 10738.0970 -SHAKE stats (type/ave/delta) on step 115000 - 2 1.09007 1.60335e-07 + 2 1.09007 3.25829e-07 4 0.945061 0 - 5 1.00007 4.13026e-06 - 6 109.47 0.00038945 ----------------- Step 115000 ----- CPU = 325.7212 (sec) ---------------- -TotEng = -3383.5328 KinEng = 651.6622 Temp = 300.8521 -PotEng = -4035.1950 E_bond = 0.5874 E_angle = 2.3192 -E_dihed = 0.3735 E_impro = 0.0000 E_vdwl = 729.8080 -E_coul = 14912.1713 E_long = -19680.4545 Press = -928.7459 -Volume = 10905.4019 -SHAKE stats (type/ave/delta) on step 120000 - 2 1.08997 8.95503e-07 - 4 0.944977 0 - 5 0.999975 1.38503e-05 - 6 109.47 0.00117007 ----------------- Step 120000 ----- CPU = 339.9830 (sec) ---------------- -TotEng = -3380.9735 KinEng = 655.3416 Temp = 302.5507 -PotEng = -4036.3151 E_bond = 0.2960 E_angle = 3.7196 -E_dihed = 0.5207 E_impro = 0.0000 E_vdwl = 750.6556 -E_coul = 14888.7315 E_long = -19680.2385 Press = -84.2341 -Volume = 10786.7825 -SHAKE stats (type/ave/delta) on step 125000 - 2 1.08998 3.10787e-06 - 4 0.944982 0 - 5 0.999981 7.34713e-06 - 6 109.47 0.000847571 ----------------- Step 125000 ----- CPU = 354.1756 (sec) ---------------- -TotEng = -3369.4514 KinEng = 636.2912 Temp = 293.7558 -PotEng = -4005.7426 E_bond = 0.1293 E_angle = 2.7580 -E_dihed = 2.4297 E_impro = 0.0000 E_vdwl = 668.9000 -E_coul = 14998.8122 E_long = -19678.7717 Press = -1556.3297 -Volume = 10884.7819 -SHAKE stats (type/ave/delta) on step 130000 - 2 1.08995 8.16011e-07 - 4 0.944953 0 - 5 0.999951 4.59356e-06 - 6 109.47 0.000387853 ----------------- Step 130000 ----- CPU = 368.6148 (sec) ---------------- -TotEng = -3373.4490 KinEng = 646.7780 Temp = 298.5972 -PotEng = -4020.2269 E_bond = 0.5119 E_angle = 5.0554 -E_dihed = 0.1824 E_impro = 0.0000 E_vdwl = 745.1593 -E_coul = 14909.1371 E_long = -19680.2730 Press = -354.8904 -Volume = 10951.0953 -SHAKE stats (type/ave/delta) on step 135000 - 2 1.09 8.324e-07 - 4 0.945004 0 - 5 1.00001 6.53817e-06 - 6 109.47 0.000558569 ----------------- Step 135000 ----- CPU = 382.9864 (sec) ---------------- -TotEng = -3353.8140 KinEng = 664.5625 Temp = 306.8077 -PotEng = -4018.3765 E_bond = 0.7660 E_angle = 3.1594 -E_dihed = 0.2996 E_impro = 0.0000 E_vdwl = 757.3730 -E_coul = 14900.6812 E_long = -19680.6558 Press = -115.4601 -Volume = 11019.0300 -SHAKE stats (type/ave/delta) on step 140000 - 2 1.08998 2.29382e-06 - 4 0.944983 0 - 5 0.99998 1.07487e-05 - 6 109.47 0.00108401 ----------------- Step 140000 ----- CPU = 397.2605 (sec) ---------------- -TotEng = -3428.3138 KinEng = 621.2678 Temp = 286.8199 -PotEng = -4049.5816 E_bond = 0.1545 E_angle = 4.0557 -E_dihed = 0.5333 E_impro = 0.0000 E_vdwl = 752.0103 -E_coul = 14871.9442 E_long = -19678.2796 Press = -722.5086 -Volume = 10949.9358 -SHAKE stats (type/ave/delta) on step 145000 - 2 1.0901 2.15412e-06 - 4 0.945084 0 - 5 1.00009 8.23928e-06 - 6 109.47 0.000921595 ----------------- Step 145000 ----- CPU = 412.1082 (sec) ---------------- -TotEng = -3359.1642 KinEng = 689.5253 Temp = 318.3323 -PotEng = -4048.6896 E_bond = 0.6114 E_angle = 3.0332 -E_dihed = 1.8910 E_impro = 0.0000 E_vdwl = 786.2349 -E_coul = 14838.5748 E_long = -19679.0349 Press = 415.6178 -Volume = 10855.0146 -SHAKE stats (type/ave/delta) on step 150000 - 2 1.09003 3.08646e-08 - 4 0.945026 0 - 5 1.00003 4.22364e-06 - 6 109.47 0.000405806 ----------------- Step 150000 ----- CPU = 427.3510 (sec) ---------------- -TotEng = -3332.5566 KinEng = 642.5280 Temp = 296.6351 -PotEng = -3975.0846 E_bond = 1.5319 E_angle = 2.8552 -E_dihed = 0.9809 E_impro = 0.0000 E_vdwl = 762.6124 -E_coul = 14934.4192 E_long = -19677.4842 Press = -98.9194 -Volume = 11123.1999 -SHAKE stats (type/ave/delta) on step 155000 - 2 1.09009 3.74587e-07 - 4 0.945081 0 - 5 1.00009 3.64235e-06 - 6 109.47 0.000386165 ----------------- Step 155000 ----- CPU = 442.0793 (sec) ---------------- -TotEng = -3351.1842 KinEng = 631.9904 Temp = 291.7702 -PotEng = -3983.1745 E_bond = 0.1450 E_angle = 3.8426 -E_dihed = 0.0890 E_impro = 0.0000 E_vdwl = 690.2539 -E_coul = 15000.6630 E_long = -19678.1680 Press = -1525.6814 -Volume = 11209.4694 -SHAKE stats (type/ave/delta) on step 160000 - 2 1.09005 1.30301e-07 - 4 0.945042 0 - 5 1.00005 3.50886e-06 - 6 109.47 0.000386808 ----------------- Step 160000 ----- CPU = 456.5823 (sec) ---------------- -TotEng = -3440.7720 KinEng = 642.0461 Temp = 296.4126 -PotEng = -4082.8181 E_bond = 0.4474 E_angle = 2.1156 -E_dihed = 1.8646 E_impro = 0.0000 E_vdwl = 754.3036 -E_coul = 14837.5928 E_long = -19679.1422 Press = -703.4855 -Volume = 10935.9455 -SHAKE stats (type/ave/delta) on step 165000 - 2 1.09 6.286e-07 - 4 0.944996 0 - 5 0.999997 4.41364e-06 - 6 109.47 0.000441925 ----------------- Step 165000 ----- CPU = 470.9828 (sec) ---------------- -TotEng = -3356.2795 KinEng = 674.1373 Temp = 311.2281 -PotEng = -4030.4168 E_bond = 0.0818 E_angle = 3.3754 -E_dihed = 1.1743 E_impro = 0.0000 E_vdwl = 711.1698 -E_coul = 14933.9306 E_long = -19680.1487 Press = -1118.6753 -Volume = 11049.4873 -SHAKE stats (type/ave/delta) on step 170000 - 2 1.09012 2.77502e-07 - 4 0.945105 0 - 5 1.00011 5.15431e-06 - 6 109.47 0.000565915 ----------------- Step 170000 ----- CPU = 485.4635 (sec) ---------------- -TotEng = -3396.4684 KinEng = 665.8754 Temp = 307.4138 -PotEng = -4062.3438 E_bond = 0.5387 E_angle = 3.1391 -E_dihed = 0.9322 E_impro = 0.0000 E_vdwl = 756.4380 -E_coul = 14857.0337 E_long = -19680.4256 Press = -271.9184 -Volume = 10743.2519 -SHAKE stats (type/ave/delta) on step 175000 - 2 1.09003 5.17568e-08 - 4 0.945026 0 - 5 1.00003 3.66288e-06 - 6 109.47 0.000362397 ----------------- Step 175000 ----- CPU = 499.7961 (sec) ---------------- -TotEng = -3391.3794 KinEng = 645.6030 Temp = 298.0547 -PotEng = -4036.9824 E_bond = 0.0028 E_angle = 4.6009 -E_dihed = 0.9944 E_impro = 0.0000 E_vdwl = 806.7407 -E_coul = 14827.8601 E_long = -19677.1814 Press = 273.9029 -Volume = 11084.1139 -SHAKE stats (type/ave/delta) on step 180000 - 2 1.08997 2.8721e-06 - 4 0.944971 0 - 5 0.99997 7.38388e-06 - 6 109.47 0.000489442 ----------------- Step 180000 ----- CPU = 515.0027 (sec) ---------------- -TotEng = -3329.9114 KinEng = 653.7465 Temp = 301.8143 -PotEng = -3983.6579 E_bond = 0.0783 E_angle = 6.6601 -E_dihed = 0.4770 E_impro = 0.0000 E_vdwl = 804.0053 -E_coul = 14886.4372 E_long = -19681.3158 Press = 973.1971 -Volume = 11041.9579 -SHAKE stats (type/ave/delta) on step 185000 - 2 1.08995 7.28164e-08 - 4 0.944954 0 - 5 0.999952 3.38367e-06 - 6 109.47 0.000352372 ----------------- Step 185000 ----- CPU = 529.8036 (sec) ---------------- -TotEng = -3355.8276 KinEng = 674.4826 Temp = 311.3875 -PotEng = -4030.3102 E_bond = 0.4199 E_angle = 2.3574 -E_dihed = 1.3389 E_impro = 0.0000 E_vdwl = 729.1354 -E_coul = 14914.8119 E_long = -19678.3737 Press = -995.3305 -Volume = 11076.5593 -SHAKE stats (type/ave/delta) on step 190000 - 2 1.09005 6.65106e-07 - 4 0.945041 0 - 5 1.00004 3.76429e-06 - 6 109.47 0.000438155 ----------------- Step 190000 ----- CPU = 545.2712 (sec) ---------------- -TotEng = -3339.0775 KinEng = 645.9362 Temp = 298.2085 -PotEng = -3985.0136 E_bond = 0.4332 E_angle = 3.1787 -E_dihed = 0.9845 E_impro = 0.0000 E_vdwl = 777.8181 -E_coul = 14910.7862 E_long = -19678.2143 Press = 66.0964 -Volume = 11273.4654 -SHAKE stats (type/ave/delta) on step 195000 - 2 1.08996 2.80305e-06 - 4 0.944968 0 - 5 0.999963 8.56073e-06 - 6 109.47 0.00082838 ----------------- Step 195000 ----- CPU = 560.8100 (sec) ---------------- -TotEng = -3387.1399 KinEng = 666.3194 Temp = 307.6188 -PotEng = -4053.4593 E_bond = 0.1115 E_angle = 1.0849 -E_dihed = 0.2124 E_impro = 0.0000 E_vdwl = 798.8129 -E_coul = 14826.6105 E_long = -19680.2915 Press = 224.6686 -Volume = 11243.8597 -SHAKE stats (type/ave/delta) on step 200000 - 2 1.09001 1.35736e-06 - 4 0.945011 0 - 5 1.00001 7.92906e-06 - 6 109.47 0.000933979 ----------------- Step 200000 ----- CPU = 575.4667 (sec) ---------------- -TotEng = -3433.0555 KinEng = 631.5647 Temp = 291.5737 -PotEng = -4064.6202 E_bond = 0.1694 E_angle = 2.4534 -E_dihed = 0.6320 E_impro = 0.0000 E_vdwl = 804.6686 -E_coul = 14808.1739 E_long = -19680.7175 Press = 829.2505 -Volume = 10772.3533 -SHAKE stats (type/ave/delta) on step 205000 - 2 1.09004 4.95236e-07 - 4 0.945032 0 - 5 1.00003 8.23323e-06 - 6 109.47 0.000719926 ----------------- Step 205000 ----- CPU = 589.2496 (sec) ---------------- -TotEng = -3439.2830 KinEng = 626.8711 Temp = 289.4068 -PotEng = -4066.1541 E_bond = 0.0296 E_angle = 4.4253 -E_dihed = 1.1884 E_impro = 0.0000 E_vdwl = 838.6441 -E_coul = 14769.0435 E_long = -19679.4852 Press = 1031.5383 -Volume = 10815.9396 -SHAKE stats (type/ave/delta) on step 210000 - 2 1.0901 2.05255e-06 - 4 0.945083 0 - 5 1.00009 1.12125e-05 - 6 109.47 0.000824847 ----------------- Step 210000 ----- CPU = 603.5006 (sec) ---------------- -TotEng = -3390.9580 KinEng = 631.6046 Temp = 291.5921 -PotEng = -4022.5626 E_bond = 0.6420 E_angle = 3.6699 -E_dihed = 0.5165 E_impro = 0.0000 E_vdwl = 758.6786 -E_coul = 14895.5597 E_long = -19681.6292 Press = 261.1855 -Volume = 10730.0826 -SHAKE stats (type/ave/delta) on step 215000 - 2 1.08997 1.6424e-06 - 4 0.944975 0 - 5 0.999974 8.56398e-06 - 6 109.47 0.000732608 ----------------- Step 215000 ----- CPU = 618.6890 (sec) ---------------- -TotEng = -3383.1870 KinEng = 655.2191 Temp = 302.4941 -PotEng = -4038.4060 E_bond = 0.0620 E_angle = 4.4597 -E_dihed = 1.7680 E_impro = 0.0000 E_vdwl = 754.3890 -E_coul = 14879.8273 E_long = -19678.9120 Press = -665.2820 -Volume = 11082.4818 -SHAKE stats (type/ave/delta) on step 220000 - 2 1.08993 8.80966e-07 - 4 0.944939 0 - 5 0.999937 4.77706e-06 - 6 109.47 0.000435857 ----------------- Step 220000 ----- CPU = 633.4812 (sec) ---------------- -TotEng = -3356.1662 KinEng = 635.8580 Temp = 293.5558 -PotEng = -3992.0242 E_bond = 0.7689 E_angle = 4.0505 -E_dihed = 1.9175 E_impro = 0.0000 E_vdwl = 782.2375 -E_coul = 14898.0181 E_long = -19679.0168 Press = 288.1932 -Volume = 11020.7562 -SHAKE stats (type/ave/delta) on step 225000 - 2 1.09009 2.88498e-06 - 4 0.945076 0 - 5 1.00008 6.20242e-06 - 6 109.47 0.000474936 ----------------- Step 225000 ----- CPU = 647.3213 (sec) ---------------- -TotEng = -3440.7994 KinEng = 621.6358 Temp = 286.9898 -PotEng = -4062.4352 E_bond = 0.4699 E_angle = 3.2153 -E_dihed = 0.9888 E_impro = 0.0000 E_vdwl = 800.3717 -E_coul = 14809.2381 E_long = -19676.7190 Press = -40.3301 -Volume = 11055.9053 -SHAKE stats (type/ave/delta) on step 230000 - 2 1.08988 1.62322e-06 - 4 0.94489 2.22045e-15 - 5 0.999888 8.95643e-06 - 6 109.47 0.00059277 ----------------- Step 230000 ----- CPU = 661.3601 (sec) ---------------- -TotEng = -3376.0627 KinEng = 641.5215 Temp = 296.1704 -PotEng = -4017.5841 E_bond = 0.1276 E_angle = 5.2405 -E_dihed = 0.6545 E_impro = 0.0000 E_vdwl = 772.5837 -E_coul = 14883.4306 E_long = -19679.6210 Press = 177.3963 -Volume = 10980.5292 -SHAKE stats (type/ave/delta) on step 235000 - 2 1.08991 3.6746e-07 - 4 0.944923 0 - 5 0.999919 4.75079e-06 - 6 109.47 0.000430776 ----------------- Step 235000 ----- CPU = 675.7777 (sec) ---------------- -TotEng = -3431.0029 KinEng = 610.7259 Temp = 281.9531 -PotEng = -4041.7288 E_bond = 0.1899 E_angle = 4.2212 -E_dihed = 0.8757 E_impro = 0.0000 E_vdwl = 776.9338 -E_coul = 14852.3562 E_long = -19676.3056 Press = -40.2067 -Volume = 11081.1167 -SHAKE stats (type/ave/delta) on step 240000 - 2 1.09015 4.02571e-07 - 4 0.945127 0 - 5 1.00014 3.54539e-06 - 6 109.47 0.000386386 ----------------- Step 240000 ----- CPU = 690.0611 (sec) ---------------- -TotEng = -3375.4465 KinEng = 622.6389 Temp = 287.4529 -PotEng = -3998.0854 E_bond = 0.5580 E_angle = 6.9829 -E_dihed = 0.1721 E_impro = 0.0000 E_vdwl = 713.0188 -E_coul = 14960.9231 E_long = -19679.7403 Press = -979.9562 -Volume = 11055.1224 -SHAKE stats (type/ave/delta) on step 245000 - 2 1.08996 7.06768e-07 - 4 0.944966 2.77556e-15 - 5 0.999965 4.87377e-06 - 6 109.47 0.000518435 ----------------- Step 245000 ----- CPU = 703.9464 (sec) ---------------- -TotEng = -3324.5074 KinEng = 681.9648 Temp = 314.8418 -PotEng = -4006.4723 E_bond = 0.0479 E_angle = 6.1789 -E_dihed = 0.7839 E_impro = 0.0000 E_vdwl = 780.2518 -E_coul = 14881.9400 E_long = -19675.6748 Press = 496.9570 -Volume = 10996.2184 -SHAKE stats (type/ave/delta) on step 250000 - 2 1.09006 2.35655e-06 + 5 1.00007 5.56446e-06 + 6 109.47 0.000403311 +---------------- Step 25000 ----- CPU = 86.8406 (sec) ---------------- +TotEng = -3330.5598 KinEng = 657.7085 Temp = 303.6434 +PotEng = -3988.2683 E_bond = 0.1684 E_angle = 1.5001 +E_dihed = 0.7703 E_impro = 0.0000 E_vdwl = 758.2467 +E_coul = 14930.0586 E_long = -19679.0123 Press = 235.5551 +Volume = 10909.6977 +SHAKE stats (type/ave/delta) on step 30000 + 2 1.09005 5.07508e-07 + 4 0.945047 0 + 5 1.00005 6.3311e-06 + 6 109.47 0.000580825 +---------------- Step 30000 ----- CPU = 104.0944 (sec) ---------------- +TotEng = -3361.2586 KinEng = 685.7544 Temp = 316.5913 +PotEng = -4047.0129 E_bond = 1.1723 E_angle = 2.7444 +E_dihed = 0.9695 E_impro = 0.0000 E_vdwl = 722.3287 +E_coul = 14903.8865 E_long = -19678.1144 Press = -771.0808 +Volume = 10977.6640 +SHAKE stats (type/ave/delta) on step 35000 + 2 1.08995 3.077e-06 + 4 0.944951 0 + 5 0.99995 1.92791e-05 + 6 109.47 0.00167988 +---------------- Step 35000 ----- CPU = 121.5208 (sec) ---------------- +TotEng = -3405.6938 KinEng = 676.9836 Temp = 312.5421 +PotEng = -4082.6774 E_bond = 0.3970 E_angle = 3.6982 +E_dihed = 0.1596 E_impro = 0.0000 E_vdwl = 770.8501 +E_coul = 14818.3915 E_long = -19676.1738 Press = -565.7203 +Volume = 11128.4329 +SHAKE stats (type/ave/delta) on step 40000 + 2 1.09005 1.69232e-07 4 0.945045 0 - 5 1.00005 1.34582e-05 - 6 109.47 0.000907491 ----------------- Step 250000 ----- CPU = 717.7423 (sec) ---------------- -TotEng = -3305.7433 KinEng = 679.8964 Temp = 313.8869 -PotEng = -3985.6397 E_bond = 1.1958 E_angle = 3.9793 -E_dihed = 0.1838 E_impro = 0.0000 E_vdwl = 753.2596 -E_coul = 14935.8648 E_long = -19680.1229 Press = 79.6088 -Volume = 10956.8404 -Loop time of 717.742 on 8 procs for 250000 steps with 1090 atoms + 5 1.00005 4.55912e-06 + 6 109.47 0.000448454 +---------------- Step 40000 ----- CPU = 138.8818 (sec) ---------------- +TotEng = -3436.3604 KinEng = 642.0759 Temp = 296.4263 +PotEng = -4078.4362 E_bond = 0.0920 E_angle = 2.5422 +E_dihed = 0.2410 E_impro = 0.0000 E_vdwl = 810.5892 +E_coul = 14786.3204 E_long = -19678.2211 Press = 529.1474 +Volume = 10888.8417 +SHAKE stats (type/ave/delta) on step 45000 + 2 1.08987 3.62556e-06 + 4 0.944885 0 + 5 0.999879 1.17496e-05 + 6 109.47 0.0014101 +---------------- Step 45000 ----- CPU = 156.6054 (sec) ---------------- +TotEng = -3416.3816 KinEng = 635.7347 Temp = 293.4988 +PotEng = -4052.1163 E_bond = 0.2405 E_angle = 3.9894 +E_dihed = 0.7364 E_impro = 0.0000 E_vdwl = 849.6695 +E_coul = 14771.5891 E_long = -19678.3412 Press = 1457.7171 +Volume = 10940.4680 +SHAKE stats (type/ave/delta) on step 50000 + 2 1.08993 1.62991e-06 + 4 0.944937 0 + 5 0.999934 7.55404e-06 + 6 109.47 0.000657302 +---------------- Step 50000 ----- CPU = 174.1967 (sec) ---------------- +TotEng = -3380.3963 KinEng = 659.9989 Temp = 304.7009 +PotEng = -4040.3952 E_bond = 0.4936 E_angle = 5.7515 +E_dihed = 0.1752 E_impro = 0.0000 E_vdwl = 780.9137 +E_coul = 14850.8056 E_long = -19678.5349 Press = 402.7908 +Volume = 10892.6818 +SHAKE stats (type/ave/delta) on step 55000 + 2 1.09001 4.71298e-07 + 4 0.945008 0 + 5 1.00001 5.18491e-06 + 6 109.47 0.000575356 +---------------- Step 55000 ----- CPU = 191.9257 (sec) ---------------- +TotEng = -3326.1940 KinEng = 672.5077 Temp = 310.4758 +PotEng = -3998.7017 E_bond = 0.5501 E_angle = 4.3579 +E_dihed = 0.3021 E_impro = 0.0000 E_vdwl = 771.9676 +E_coul = 14903.2938 E_long = -19679.1731 Press = 516.9554 +Volume = 10822.4659 +SHAKE stats (type/ave/delta) on step 60000 + 2 1.08988 6.17482e-07 + 4 0.944901 0 + 5 0.999894 4.42888e-06 + 6 109.47 0.000491596 +---------------- Step 60000 ----- CPU = 209.2826 (sec) ---------------- +TotEng = -3353.1872 KinEng = 691.6196 Temp = 319.2991 +PotEng = -4044.8068 E_bond = 0.3393 E_angle = 2.3943 +E_dihed = 0.0470 E_impro = 0.0000 E_vdwl = 751.1859 +E_coul = 14879.9458 E_long = -19678.7192 Press = -512.3628 +Volume = 11040.3273 +SHAKE stats (type/ave/delta) on step 65000 + 2 1.09016 1.11793e-06 + 4 0.945139 0 + 5 1.00015 4.97862e-06 + 6 109.47 0.000419115 +---------------- Step 65000 ----- CPU = 226.6712 (sec) ---------------- +TotEng = -3332.8908 KinEng = 661.0783 Temp = 305.1992 +PotEng = -3993.9691 E_bond = 0.7158 E_angle = 4.0135 +E_dihed = 2.1156 E_impro = 0.0000 E_vdwl = 742.7205 +E_coul = 14935.2639 E_long = -19678.7983 Press = 108.9533 +Volume = 10914.8178 +SHAKE stats (type/ave/delta) on step 70000 + 2 1.09002 1.74316e-06 + 4 0.945019 0 + 5 1.00002 6.9477e-06 + 6 109.47 0.00065268 +---------------- Step 70000 ----- CPU = 244.2525 (sec) ---------------- +TotEng = -3392.9056 KinEng = 639.1123 Temp = 295.0582 +PotEng = -4032.0179 E_bond = 1.0680 E_angle = 3.8199 +E_dihed = 0.6039 E_impro = 0.0000 E_vdwl = 742.3744 +E_coul = 14899.8491 E_long = -19679.7331 Press = -537.0674 +Volume = 10970.0037 +SHAKE stats (type/ave/delta) on step 75000 + 2 1.08997 1.45274e-06 + 4 0.944974 0 + 5 0.999973 6.99604e-06 + 6 109.47 0.000769632 +---------------- Step 75000 ----- CPU = 262.0329 (sec) ---------------- +TotEng = -3410.2013 KinEng = 647.9139 Temp = 299.1216 +PotEng = -4058.1152 E_bond = 0.4350 E_angle = 5.3221 +E_dihed = 0.5104 E_impro = 0.0000 E_vdwl = 737.2997 +E_coul = 14878.4904 E_long = -19680.1728 Press = -914.2473 +Volume = 10870.3732 +SHAKE stats (type/ave/delta) on step 80000 + 2 1.09023 9.66104e-07 + 4 0.945201 0 + 5 1.00021 4.42375e-06 + 6 109.47 0.000500809 +---------------- Step 80000 ----- CPU = 280.1114 (sec) ---------------- +TotEng = -3346.0921 KinEng = 640.5121 Temp = 295.7044 +PotEng = -3986.6043 E_bond = 0.1080 E_angle = 3.9074 +E_dihed = 0.0696 E_impro = 0.0000 E_vdwl = 792.1240 +E_coul = 14896.8474 E_long = -19679.6607 Press = 580.8765 +Volume = 11142.0237 +SHAKE stats (type/ave/delta) on step 85000 + 2 1.09001 1.50957e-06 + 4 0.94501 0 + 5 1.00001 7.61529e-06 + 6 109.47 0.000574453 +---------------- Step 85000 ----- CPU = 297.8024 (sec) ---------------- +TotEng = -3369.6487 KinEng = 653.3392 Temp = 301.6263 +PotEng = -4022.9878 E_bond = 0.0231 E_angle = 3.9558 +E_dihed = 0.6488 E_impro = 0.0000 E_vdwl = 793.7442 +E_coul = 14859.8728 E_long = -19681.2325 Press = 265.3427 +Volume = 11073.3519 +SHAKE stats (type/ave/delta) on step 90000 + 2 1.08993 1.1874e-06 + 4 0.944938 0 + 5 0.999935 9.454e-06 + 6 109.47 0.00108997 +---------------- Step 90000 ----- CPU = 315.5272 (sec) ---------------- +TotEng = -3387.0203 KinEng = 643.0867 Temp = 296.8930 +PotEng = -4030.1070 E_bond = 0.6538 E_angle = 2.8844 +E_dihed = 0.0780 E_impro = 0.0000 E_vdwl = 782.1617 +E_coul = 14862.0302 E_long = -19677.9150 Press = 394.3187 +Volume = 10851.2465 +SHAKE stats (type/ave/delta) on step 95000 + 2 1.09019 3.65275e-06 + 4 0.945162 0 + 5 1.00017 1.24164e-05 + 6 109.47 0.00108946 +---------------- Step 95000 ----- CPU = 333.3890 (sec) ---------------- +TotEng = -3405.3808 KinEng = 621.7656 Temp = 287.0497 +PotEng = -4027.1463 E_bond = 0.7041 E_angle = 4.0469 +E_dihed = 1.0214 E_impro = 0.0000 E_vdwl = 699.5093 +E_coul = 14945.7400 E_long = -19678.1680 Press = -1640.3518 +Volume = 11098.4795 +SHAKE stats (type/ave/delta) on step 100000 + 2 1.09002 2.87564e-06 + 4 0.945019 0 + 5 1.00002 1.06407e-05 + 6 109.47 0.000741985 +---------------- Step 100000 ----- CPU = 351.5885 (sec) ---------------- +TotEng = -3317.6701 KinEng = 662.3375 Temp = 305.7805 +PotEng = -3980.0076 E_bond = 0.3498 E_angle = 5.3440 +E_dihed = 1.3028 E_impro = 0.0000 E_vdwl = 771.6363 +E_coul = 14919.0201 E_long = -19677.6607 Press = 204.1576 +Volume = 11213.7083 +SHAKE stats (type/ave/delta) on step 105000 + 2 1.08988 6.8305e-07 + 4 0.944898 0 + 5 0.999893 3.89379e-06 + 6 109.47 0.000430874 +---------------- Step 105000 ----- CPU = 369.7925 (sec) ---------------- +TotEng = -3400.9329 KinEng = 679.2503 Temp = 313.5886 +PotEng = -4080.1832 E_bond = 0.0554 E_angle = 2.9049 +E_dihed = 0.6487 E_impro = 0.0000 E_vdwl = 753.6910 +E_coul = 14842.7393 E_long = -19680.2224 Press = -424.5376 +Volume = 10823.8496 +SHAKE stats (type/ave/delta) on step 110000 + 2 1.08991 6.42315e-07 + 4 0.944923 0 + 5 0.99992 5.1481e-06 + 6 109.47 0.000387394 +---------------- Step 110000 ----- CPU = 387.5451 (sec) ---------------- +TotEng = -3415.5543 KinEng = 659.2765 Temp = 304.3674 +PotEng = -4074.8308 E_bond = 0.3955 E_angle = 4.4507 +E_dihed = 1.0002 E_impro = 0.0000 E_vdwl = 793.0155 +E_coul = 14805.8938 E_long = -19679.5865 Press = 522.8773 +Volume = 10733.2968 +SHAKE stats (type/ave/delta) on step 115000 + 2 1.08994 1.62461e-06 + 4 0.944949 0 + 5 0.999948 3.99798e-06 + 6 109.47 0.000382443 +---------------- Step 115000 ----- CPU = 405.2746 (sec) ---------------- +TotEng = -3365.4275 KinEng = 659.1566 Temp = 304.3120 +PotEng = -4024.5841 E_bond = 0.8271 E_angle = 5.1121 +E_dihed = 0.2809 E_impro = 0.0000 E_vdwl = 724.2248 +E_coul = 14925.4846 E_long = -19680.5137 Press = -230.9639 +Volume = 10667.8894 +SHAKE stats (type/ave/delta) on step 120000 + 2 1.0899 2.41089e-06 + 4 0.94491 0 + 5 0.999904 6.1217e-06 + 6 109.47 0.000575643 +---------------- Step 120000 ----- CPU = 423.6108 (sec) ---------------- +TotEng = -3333.5945 KinEng = 641.7605 Temp = 296.2808 +PotEng = -3975.3550 E_bond = 0.3130 E_angle = 3.5134 +E_dihed = 0.2318 E_impro = 0.0000 E_vdwl = 768.4836 +E_coul = 14931.2606 E_long = -19679.1574 Press = 2.5714 +Volume = 11284.7739 +SHAKE stats (type/ave/delta) on step 125000 + 2 1.08994 9.26425e-07 + 4 0.944952 0 + 5 0.99995 4.24635e-06 + 6 109.47 0.000452096 +---------------- Step 125000 ----- CPU = 441.4584 (sec) ---------------- +TotEng = -3398.8582 KinEng = 649.1728 Temp = 299.7028 +PotEng = -4048.0310 E_bond = 0.4903 E_angle = 2.6877 +E_dihed = 1.9020 E_impro = 0.0000 E_vdwl = 783.9751 +E_coul = 14842.0943 E_long = -19679.1804 Press = 124.3555 +Volume = 10975.4799 +SHAKE stats (type/ave/delta) on step 130000 + 2 1.09009 1.3303e-06 + 4 0.94508 0 + 5 1.00008 7.41383e-06 + 6 109.47 0.000628994 +---------------- Step 130000 ----- CPU = 459.9745 (sec) ---------------- +TotEng = -3361.5977 KinEng = 663.2104 Temp = 306.1835 +PotEng = -4024.8081 E_bond = 0.0522 E_angle = 1.5357 +E_dihed = 0.1103 E_impro = 0.0000 E_vdwl = 767.8264 +E_coul = 14887.1415 E_long = -19681.4741 Press = -95.8835 +Volume = 11162.2650 +SHAKE stats (type/ave/delta) on step 135000 + 2 1.09004 1.36592e-06 + 4 0.945032 0 + 5 1.00004 5.89874e-06 + 6 109.47 0.000616657 +---------------- Step 135000 ----- CPU = 477.8858 (sec) ---------------- +TotEng = -3353.7720 KinEng = 701.5467 Temp = 323.8822 +PotEng = -4055.3187 E_bond = 0.3483 E_angle = 6.2627 +E_dihed = 0.1317 E_impro = 0.0000 E_vdwl = 793.0862 +E_coul = 14824.8835 E_long = -19680.0311 Press = 299.8792 +Volume = 10889.3448 +SHAKE stats (type/ave/delta) on step 140000 + 2 1.08998 3.57472e-07 + 4 0.944984 0 + 5 0.999984 4.62048e-06 + 6 109.47 0.0004024 +---------------- Step 140000 ----- CPU = 495.6970 (sec) ---------------- +TotEng = -3376.9494 KinEng = 665.6295 Temp = 307.3003 +PotEng = -4042.5789 E_bond = 1.7326 E_angle = 5.6703 +E_dihed = 0.3621 E_impro = 0.0000 E_vdwl = 748.2435 +E_coul = 14881.0767 E_long = -19679.6641 Press = -894.2090 +Volume = 11081.5091 +SHAKE stats (type/ave/delta) on step 145000 + 2 1.09001 1.83552e-07 + 4 0.945005 0 + 5 1.00001 4.21105e-06 + 6 109.47 0.000379035 +---------------- Step 145000 ----- CPU = 513.2649 (sec) ---------------- +TotEng = -3444.2276 KinEng = 617.4227 Temp = 285.0448 +PotEng = -4061.6503 E_bond = 0.1431 E_angle = 4.2950 +E_dihed = 2.2080 E_impro = 0.0000 E_vdwl = 737.6653 +E_coul = 14872.9891 E_long = -19678.9508 Press = -1116.4856 +Volume = 11039.2753 +SHAKE stats (type/ave/delta) on step 150000 + 2 1.08994 1.62933e-06 + 4 0.944945 0 + 5 0.999941 5.20956e-06 + 6 109.47 0.000515707 +---------------- Step 150000 ----- CPU = 530.5283 (sec) ---------------- +TotEng = -3357.0067 KinEng = 667.0218 Temp = 307.9431 +PotEng = -4024.0285 E_bond = 0.7096 E_angle = 2.1300 +E_dihed = 0.9500 E_impro = 0.0000 E_vdwl = 774.3203 +E_coul = 14875.2029 E_long = -19677.3413 Press = -152.7906 +Volume = 11168.3433 +SHAKE stats (type/ave/delta) on step 155000 + 2 1.09 3.46282e-06 + 4 0.945002 0 + 5 1 1.19795e-05 + 6 109.47 0.00111156 +---------------- Step 155000 ----- CPU = 547.5846 (sec) ---------------- +TotEng = -3412.5057 KinEng = 606.6542 Temp = 280.0733 +PotEng = -4019.1599 E_bond = 0.6208 E_angle = 4.7396 +E_dihed = 0.1950 E_impro = 0.0000 E_vdwl = 762.0778 +E_coul = 14891.9248 E_long = -19678.7179 Press = -206.7397 +Volume = 10872.3250 +SHAKE stats (type/ave/delta) on step 160000 + 2 1.09012 3.57265e-06 + 4 0.945103 0 + 5 1.00011 9.07035e-06 + 6 109.47 0.000727621 +---------------- Step 160000 ----- CPU = 564.6097 (sec) ---------------- +TotEng = -3442.3200 KinEng = 654.7367 Temp = 302.2715 +PotEng = -4097.0567 E_bond = 1.1854 E_angle = 6.7271 +E_dihed = 0.2155 E_impro = 0.0000 E_vdwl = 813.9756 +E_coul = 14760.6780 E_long = -19679.8383 Press = 518.7008 +Volume = 10900.1262 +SHAKE stats (type/ave/delta) on step 165000 + 2 1.09014 1.10871e-06 + 4 0.945119 0 + 5 1.00013 5.5195e-06 + 6 109.47 0.000496 +---------------- Step 165000 ----- CPU = 581.5044 (sec) ---------------- +TotEng = -3447.9083 KinEng = 628.6902 Temp = 290.2466 +PotEng = -4076.5984 E_bond = 2.8230 E_angle = 7.7679 +E_dihed = 0.6893 E_impro = 0.0000 E_vdwl = 796.0285 +E_coul = 14796.4053 E_long = -19680.3125 Press = 474.1089 +Volume = 10633.4686 +SHAKE stats (type/ave/delta) on step 170000 + 2 1.09002 7.95576e-06 + 4 0.94502 0 + 5 1.00002 9.42363e-06 + 6 109.47 0.000882401 +---------------- Step 170000 ----- CPU = 598.4591 (sec) ---------------- +TotEng = -3362.2620 KinEng = 650.8056 Temp = 300.4566 +PotEng = -4013.0676 E_bond = 1.1295 E_angle = 6.0918 +E_dihed = 0.5802 E_impro = 0.0000 E_vdwl = 790.1608 +E_coul = 14865.2425 E_long = -19676.2724 Press = 454.1547 +Volume = 11039.6944 +SHAKE stats (type/ave/delta) on step 175000 + 2 1.08991 1.80775e-06 + 4 0.944922 0 + 5 0.999915 1.05523e-05 + 6 109.47 0.000855367 +---------------- Step 175000 ----- CPU = 615.4065 (sec) ---------------- +TotEng = -3415.5327 KinEng = 617.5998 Temp = 285.1265 +PotEng = -4033.1325 E_bond = 0.7719 E_angle = 6.6885 +E_dihed = 0.0885 E_impro = 0.0000 E_vdwl = 772.7911 +E_coul = 14867.5204 E_long = -19680.9930 Press = 185.2958 +Volume = 10873.7788 +SHAKE stats (type/ave/delta) on step 180000 + 2 1.09005 1.02449e-06 + 4 0.945041 0 + 5 1.00004 6.72001e-06 + 6 109.47 0.000532649 +---------------- Step 180000 ----- CPU = 631.9396 (sec) ---------------- +TotEng = -3405.4634 KinEng = 629.5510 Temp = 290.6440 +PotEng = -4035.0144 E_bond = 0.4549 E_angle = 3.8585 +E_dihed = 0.0783 E_impro = 0.0000 E_vdwl = 754.8693 +E_coul = 14885.4338 E_long = -19679.7091 Press = -45.7710 +Volume = 10930.3090 +SHAKE stats (type/ave/delta) on step 185000 + 2 1.08999 1.61792e-07 + 4 0.944993 0 + 5 0.999994 3.95247e-06 + 6 109.47 0.000374766 +---------------- Step 185000 ----- CPU = 648.6382 (sec) ---------------- +TotEng = -3366.8262 KinEng = 680.7642 Temp = 314.2875 +PotEng = -4047.5903 E_bond = 0.0888 E_angle = 3.6315 +E_dihed = 0.9745 E_impro = 0.0000 E_vdwl = 725.5970 +E_coul = 14899.7246 E_long = -19677.6067 Press = -910.5542 +Volume = 11034.6726 +SHAKE stats (type/ave/delta) on step 190000 + 2 1.09002 4.83588e-07 + 4 0.945017 0 + 5 1.00002 4.63054e-06 + 6 109.47 0.000409906 +---------------- Step 190000 ----- CPU = 665.6857 (sec) ---------------- +TotEng = -3408.8954 KinEng = 647.2054 Temp = 298.7945 +PotEng = -4056.1008 E_bond = 0.2091 E_angle = 1.9409 +E_dihed = 0.0583 E_impro = 0.0000 E_vdwl = 818.0770 +E_coul = 14800.7001 E_long = -19677.0862 Press = 899.6857 +Volume = 10882.5782 +SHAKE stats (type/ave/delta) on step 195000 + 2 1.09004 3.30249e-06 + 4 0.945034 0 + 5 1.00004 1.36852e-05 + 6 109.47 0.00128049 +---------------- Step 195000 ----- CPU = 682.7621 (sec) ---------------- +TotEng = -3387.2321 KinEng = 644.6736 Temp = 297.6256 +PotEng = -4031.9057 E_bond = 0.0523 E_angle = 2.4400 +E_dihed = 0.6184 E_impro = 0.0000 E_vdwl = 800.9492 +E_coul = 14844.0924 E_long = -19680.0580 Press = 1111.9497 +Volume = 10756.4549 +SHAKE stats (type/ave/delta) on step 200000 + 2 1.0901 4.7709e-07 + 4 0.945086 0 + 5 1.00009 3.71314e-06 + 6 109.47 0.000412903 +---------------- Step 200000 ----- CPU = 699.7505 (sec) ---------------- +TotEng = -3390.5204 KinEng = 657.8433 Temp = 303.7057 +PotEng = -4048.3637 E_bond = 0.3886 E_angle = 2.5389 +E_dihed = 0.4860 E_impro = 0.0000 E_vdwl = 763.5441 +E_coul = 14862.3584 E_long = -19677.6797 Press = -260.1109 +Volume = 10883.9437 +SHAKE stats (type/ave/delta) on step 205000 + 2 1.08992 2.75455e-08 + 4 0.944931 0 + 5 0.999927 4.1176e-06 + 6 109.47 0.000365185 +---------------- Step 205000 ----- CPU = 716.9347 (sec) ---------------- +TotEng = -3405.4935 KinEng = 638.0337 Temp = 294.5602 +PotEng = -4043.5272 E_bond = 2.1666 E_angle = 1.6117 +E_dihed = 0.4198 E_impro = 0.0000 E_vdwl = 765.0667 +E_coul = 14866.6868 E_long = -19679.4789 Press = -437.3268 +Volume = 11248.1408 +SHAKE stats (type/ave/delta) on step 210000 + 2 1.08988 1.59261e-07 + 4 0.944893 0 + 5 0.999888 4.38502e-06 + 6 109.47 0.000377761 +---------------- Step 210000 ----- CPU = 734.3528 (sec) ---------------- +TotEng = -3402.5641 KinEng = 643.5148 Temp = 297.0907 +PotEng = -4046.0789 E_bond = 0.0401 E_angle = 3.9927 +E_dihed = 0.1975 E_impro = 0.0000 E_vdwl = 771.7917 +E_coul = 14860.3886 E_long = -19682.4894 Press = 268.3055 +Volume = 10651.2015 +SHAKE stats (type/ave/delta) on step 215000 + 2 1.08994 2.36753e-06 + 4 0.944952 0 + 5 0.99995 5.06539e-06 + 6 109.47 0.000495506 +---------------- Step 215000 ----- CPU = 752.0683 (sec) ---------------- +TotEng = -3403.6871 KinEng = 644.9038 Temp = 297.7319 +PotEng = -4048.5909 E_bond = 0.0145 E_angle = 2.9421 +E_dihed = 0.2275 E_impro = 0.0000 E_vdwl = 803.2648 +E_coul = 14824.1094 E_long = -19679.1491 Press = 837.1510 +Volume = 10809.3395 +SHAKE stats (type/ave/delta) on step 220000 + 2 1.09014 1.69177e-06 + 4 0.945121 0 + 5 1.00013 8.74973e-06 + 6 109.47 0.000510027 +---------------- Step 220000 ----- CPU = 769.4198 (sec) ---------------- +TotEng = -3395.6248 KinEng = 673.6868 Temp = 311.0201 +PotEng = -4069.3116 E_bond = 0.2574 E_angle = 4.8336 +E_dihed = 0.3540 E_impro = 0.0000 E_vdwl = 815.8232 +E_coul = 14789.8344 E_long = -19680.4142 Press = 807.1278 +Volume = 10879.3886 +SHAKE stats (type/ave/delta) on step 225000 + 2 1.09003 2.07385e-06 + 4 0.945027 0 + 5 1.00003 8.03965e-06 + 6 109.47 0.000749923 +---------------- Step 225000 ----- CPU = 786.6281 (sec) ---------------- +TotEng = -3386.6100 KinEng = 646.2776 Temp = 298.3661 +PotEng = -4032.8876 E_bond = 0.3104 E_angle = 4.4186 +E_dihed = 2.7428 E_impro = 0.0000 E_vdwl = 773.0465 +E_coul = 14866.9309 E_long = -19680.3368 Press = -275.7268 +Volume = 11036.7899 +SHAKE stats (type/ave/delta) on step 230000 + 2 1.09 1.72393e-06 + 4 0.944995 0 + 5 0.999999 8.84518e-06 + 6 109.47 0.000648724 +---------------- Step 230000 ----- CPU = 804.1231 (sec) ---------------- +TotEng = -3324.3877 KinEng = 668.8828 Temp = 308.8023 +PotEng = -3993.2705 E_bond = 0.7302 E_angle = 6.3050 +E_dihed = 3.0362 E_impro = 0.0000 E_vdwl = 768.4122 +E_coul = 14906.6731 E_long = -19678.4272 Press = 214.7781 +Volume = 10958.6237 +SHAKE stats (type/ave/delta) on step 235000 + 2 1.09 6.35971e-07 + 4 0.944999 0 + 5 1 4.94025e-06 + 6 109.47 0.000437698 +---------------- Step 235000 ----- CPU = 821.4407 (sec) ---------------- +TotEng = -3431.5096 KinEng = 646.9155 Temp = 298.6607 +PotEng = -4078.4251 E_bond = 0.2260 E_angle = 2.4622 +E_dihed = 0.0859 E_impro = 0.0000 E_vdwl = 824.6293 +E_coul = 14774.4444 E_long = -19680.2730 Press = 717.3011 +Volume = 10846.1257 +SHAKE stats (type/ave/delta) on step 240000 + 2 1.09004 3.24862e-07 + 4 0.945036 9.99201e-16 + 5 1.00004 6.01158e-06 + 6 109.47 0.000443372 +---------------- Step 240000 ----- CPU = 838.5922 (sec) ---------------- +TotEng = -3383.5206 KinEng = 626.1945 Temp = 289.0944 +PotEng = -4009.7151 E_bond = 0.6139 E_angle = 1.9812 +E_dihed = 0.3877 E_impro = 0.0000 E_vdwl = 768.3374 +E_coul = 14899.3321 E_long = -19680.3675 Press = 253.9096 +Volume = 10884.3617 +SHAKE stats (type/ave/delta) on step 245000 + 2 1.09005 1.97825e-07 + 4 0.945045 0 + 5 1.00005 3.73757e-06 + 6 109.47 0.00036956 +---------------- Step 245000 ----- CPU = 855.7870 (sec) ---------------- +TotEng = -3404.2596 KinEng = 635.4030 Temp = 293.3457 +PotEng = -4039.6626 E_bond = 1.3460 E_angle = 3.5597 +E_dihed = 0.5988 E_impro = 0.0000 E_vdwl = 728.4160 +E_coul = 14906.5178 E_long = -19680.1009 Press = -1330.9082 +Volume = 11179.9859 +SHAKE stats (type/ave/delta) on step 250000 + 2 1.09004 1.15798e-06 + 4 0.945037 0 + 5 1.00004 6.57544e-06 + 6 109.47 0.000540051 +---------------- Step 250000 ----- CPU = 873.1094 (sec) ---------------- +TotEng = -3391.5006 KinEng = 636.1827 Temp = 293.7057 +PotEng = -4027.6833 E_bond = 1.7934 E_angle = 3.3378 +E_dihed = 0.5443 E_impro = 0.0000 E_vdwl = 793.1506 +E_coul = 14852.5141 E_long = -19679.0236 Press = 576.4344 +Volume = 10743.4084 +Loop time of 873.11 on 6 procs for 250000 steps with 1090 atoms -Pair time (%) = 332.863 (46.3764) -Bond time (%) = 0.922512 (0.12853) -Kspce time (%) = 144.311 (20.1062) -Neigh time (%) = 48.4893 (6.75581) -Comm time (%) = 66.908 (9.32201) -Outpt time (%) = 0.00282967 (0.000394246) -Other time (%) = 124.246 (17.3107) +Pair time (%) = 427.497 (48.9626) +Bond time (%) = 1.42189 (0.162854) +Kspce time (%) = 138.413 (15.8528) +Neigh time (%) = 68.3097 (7.82372) +Comm time (%) = 77.9538 (8.9283) +Outpt time (%) = 0.00304639 (0.000348913) +Other time (%) = 159.512 (18.2694) -FFT time (% of Kspce) = 25.9974 (18.0149) -FFT Gflps 3d (1d only) = 5.27341 35.2085 +Nlocal: 181.667 ave 191 max 172 min +Histogram: 1 0 0 0 2 2 0 0 0 1 +Nghost: 4970.5 ave 5028 max 4929 min +Histogram: 1 2 0 1 0 0 0 0 1 1 +Neighs: 66688.2 ave 69925 max 63706 min +Histogram: 1 2 0 0 0 1 0 0 0 2 -Nlocal: 136.25 ave 146 max 129 min -Histogram: 2 1 0 1 1 1 0 0 0 2 -Nghost: 4180.88 ave 4208 max 4142 min -Histogram: 1 1 0 1 0 0 1 0 1 3 -Neighs: 49006.2 ave 54119 max 46562 min -Histogram: 3 0 1 1 2 0 0 0 0 1 - -Total # of neighbors = 392050 -Ave neighs/atom = 359.679 +Total # of neighbors = 400129 +Ave neighs/atom = 367.091 Ave special neighs/atom = 2.05872 -Neighbor list builds = 20642 -Dangerous builds = 3315 +Neighbor list builds = 20583 +Dangerous builds = 3217 reset_timestep 0 @@ -709,7 +714,7 @@ variable q4 equal 0.040*v_lambda+0.060*(1.0-v_lambda) variable q5 equal -0.683*v_lambda variable q6 equal 0.418*v_lambda -fix fADAPT all adapt 125000 pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusl pair lj/cut/coul/long/soft lambda 3 4 v_minusl pair lj/cut/coul/long/soft lambda 4 6 v_lambda pair lj/cut/coul/long/soft lambda 5*6 7*8 v_lambda atom charge 1 v_q1 atom charge 2 v_q2 atom charge 3 v_q3 atom charge 4 v_q4 atom charge 5 v_q5 atom charge 6 v_q6 after yes +fix fADAPT all adapt/fep 125000 pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusl pair lj/cut/coul/long/soft lambda 3 4 v_minusl pair lj/cut/coul/long/soft lambda 4 6 v_lambda pair lj/cut/coul/long/soft lambda 5*6 7*8 v_lambda atom charge 1 v_q1 atom charge 2 v_q2 atom charge 3 v_q3 atom charge 4 v_q4 atom charge 5 v_q5 atom charge 6 v_q6 after yes variable dlambda equal -0.05 variable minusdl equal 0.05 @@ -741,13 +746,13 @@ dump_modify dCONF element C C H H O H H O run ${nsteps} run 2500000 PPPM initialization ... - G vector (1/distance) = 0.267531 + G vector (1/distance) = 0.268082 grid = 12 12 12 stencil order = 5 - estimated absolute RMS force accuracy = 0.0260473 - estimated relative force accuracy = 7.84407e-05 + estimated absolute RMS force accuracy = 0.02554 + estimated relative force accuracy = 7.69129e-05 using double precision FFTs - 3d grid and FFT values/proc = 2197 288 + 3d grid and FFT values/proc = 2717 288 FEP settings ... temperature = 300.000000 tail no @@ -762,5558 +767,5555 @@ FEP settings ... 5-5 charge 6-6 charge SHAKE stats (type/ave/delta) on step 0 - 2 1.09006 2.35655e-06 - 4 0.945045 0 - 5 1.00005 1.34582e-05 - 6 109.47 0.000907491 -Memory usage per processor = 10.9648 Mbytes + 2 1.09004 1.15798e-06 + 4 0.945037 0 + 5 1.00004 6.57544e-06 + 6 109.47 0.000540051 +Memory usage per processor = 10.4222 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -3305.3268 KinEng = 679.8964 Temp = 313.8869 -PotEng = -3985.2232 E_bond = 1.1958 E_angle = 3.9793 -E_dihed = 0.1838 E_impro = 0.0000 E_vdwl = 753.2596 -E_coul = 14741.2288 E_long = -19485.0704 Press = 79.7685 -Volume = 10956.8404 +TotEng = -3391.2280 KinEng = 636.1827 Temp = 293.7057 +PotEng = -4027.4106 E_bond = 1.7934 E_angle = 3.3378 +E_dihed = 0.5443 E_impro = 0.0000 E_vdwl = 793.1506 +E_coul = 14697.8895 E_long = -19524.1262 Press = 576.5895 +Volume = 10743.4084 SHAKE stats (type/ave/delta) on step 5000 - 2 1.09001 9.26215e-07 - 4 0.945007 7.77156e-16 - 5 1.00001 5.93334e-06 - 6 109.47 0.000702167 ----------------- Step 5000 ----- CPU = 13.0706 (sec) ---------------- -TotEng = -3360.6182 KinEng = 648.6603 Temp = 299.4662 -PotEng = -4009.2786 E_bond = 0.1924 E_angle = 5.8491 -E_dihed = 0.6426 E_impro = 0.0000 E_vdwl = 748.5050 -E_coul = 14718.4289 E_long = -19482.8966 Press = -465.1418 -Volume = 11099.3711 + 2 1.08991 2.90132e-07 + 4 0.944925 0 + 5 0.999921 4.37945e-06 + 6 109.47 0.000376844 +---------------- Step 5000 ----- CPU = 15.9001 (sec) ---------------- +TotEng = -3393.7934 KinEng = 674.6730 Temp = 311.4754 +PotEng = -4068.4664 E_bond = 0.0017 E_angle = 10.6247 +E_dihed = 0.2888 E_impro = 0.0000 E_vdwl = 810.3343 +E_coul = 14636.0774 E_long = -19525.7932 Press = 477.1765 +Volume = 10878.3678 SHAKE stats (type/ave/delta) on step 10000 - 2 1.09011 2.29575e-06 - 4 0.945096 1.77636e-15 - 5 1.0001 7.80622e-06 - 6 109.47 0.000773618 ----------------- Step 10000 ----- CPU = 26.1295 (sec) ---------------- -TotEng = -3431.0196 KinEng = 625.6953 Temp = 288.8640 -PotEng = -4056.7149 E_bond = 1.2101 E_angle = 2.1027 -E_dihed = 1.7098 E_impro = 0.0000 E_vdwl = 788.5581 -E_coul = 14632.8248 E_long = -19483.1204 Press = 168.5274 -Volume = 11058.4512 + 2 1.09009 7.14779e-06 + 4 0.945078 0 + 5 1.00008 7.03476e-06 + 6 109.47 0.000625699 +---------------- Step 10000 ----- CPU = 32.0623 (sec) ---------------- +TotEng = -3394.3886 KinEng = 663.9327 Temp = 306.5169 +PotEng = -4058.3212 E_bond = 2.1654 E_angle = 4.8233 +E_dihed = 0.6680 E_impro = 0.0000 E_vdwl = 764.9775 +E_coul = 14694.0563 E_long = -19525.0117 Press = -409.0745 +Volume = 11040.8147 SHAKE stats (type/ave/delta) on step 15000 - 2 1.09001 2.72923e-06 - 4 0.945012 0 - 5 1.00001 8.49052e-06 - 6 109.47 0.000948483 ----------------- Step 15000 ----- CPU = 39.1830 (sec) ---------------- -TotEng = -3376.9586 KinEng = 643.9316 Temp = 297.2831 -PotEng = -4020.8902 E_bond = 0.5225 E_angle = 2.3073 -E_dihed = 0.6813 E_impro = 0.0000 E_vdwl = 742.6999 -E_coul = 14714.3721 E_long = -19481.4734 Press = -670.8814 -Volume = 11030.4532 + 2 1.08999 3.41969e-06 + 4 0.944995 0 + 5 0.999995 5.44208e-06 + 6 109.47 0.000543523 +---------------- Step 15000 ----- CPU = 47.4897 (sec) ---------------- +TotEng = -3359.0276 KinEng = 619.5954 Temp = 286.0478 +PotEng = -3978.6231 E_bond = 0.0977 E_angle = 8.4013 +E_dihed = 0.1942 E_impro = 0.0000 E_vdwl = 732.6994 +E_coul = 14805.9212 E_long = -19525.9369 Press = -386.8450 +Volume = 11037.2727 SHAKE stats (type/ave/delta) on step 20000 - 2 1.08991 1.87615e-06 - 4 0.94493 0 - 5 0.999923 1.08638e-05 - 6 109.47 0.00114021 ----------------- Step 20000 ----- CPU = 52.3099 (sec) ---------------- -TotEng = -3380.4118 KinEng = 650.9006 Temp = 300.5004 -PotEng = -4031.3124 E_bond = 0.1001 E_angle = 4.6998 -E_dihed = 0.6250 E_impro = 0.0000 E_vdwl = 781.2158 -E_coul = 14665.6767 E_long = -19483.6298 Press = 311.6073 -Volume = 10835.0495 + 2 1.0902 6.09501e-07 + 4 0.945172 0 + 5 1.00018 7.86376e-06 + 6 109.47 0.000489961 +---------------- Step 20000 ----- CPU = 62.9268 (sec) ---------------- +TotEng = -3463.6584 KinEng = 637.7148 Temp = 294.4130 +PotEng = -4101.3732 E_bond = 0.1532 E_angle = 3.4180 +E_dihed = 1.3493 E_impro = 0.0000 E_vdwl = 791.3262 +E_coul = 14625.1760 E_long = -19522.7958 Press = -122.9024 +Volume = 10889.6014 SHAKE stats (type/ave/delta) on step 25000 - 2 1.09004 2.33008e-06 - 4 0.945031 0 - 5 1.00003 1.50728e-05 - 6 109.47 0.00128282 ----------------- Step 25000 ----- CPU = 65.8388 (sec) ---------------- -TotEng = -3395.9311 KinEng = 654.9514 Temp = 302.3706 -PotEng = -4050.8824 E_bond = 0.5515 E_angle = 2.3113 -E_dihed = 0.5074 E_impro = 0.0000 E_vdwl = 791.5942 -E_coul = 14636.8961 E_long = -19482.7430 Press = 326.7599 -Volume = 11046.5996 + 2 1.08998 6.97084e-07 + 4 0.944987 0 + 5 0.999987 6.2543e-06 + 6 109.47 0.00073404 +---------------- Step 25000 ----- CPU = 78.6242 (sec) ---------------- +TotEng = -3341.2269 KinEng = 679.9446 Temp = 313.9091 +PotEng = -4021.1714 E_bond = 0.3883 E_angle = 3.0965 +E_dihed = 1.6041 E_impro = 0.0000 E_vdwl = 737.7037 +E_coul = 14759.0808 E_long = -19523.0449 Press = -375.9815 +Volume = 10687.3993 SHAKE stats (type/ave/delta) on step 30000 - 2 1.08994 9.49526e-07 - 4 0.944946 0 - 5 0.999942 9.59142e-06 - 6 109.47 0.000995351 ----------------- Step 30000 ----- CPU = 81.1200 (sec) ---------------- -TotEng = -3402.1693 KinEng = 641.3925 Temp = 296.1109 -PotEng = -4043.5619 E_bond = 0.3080 E_angle = 5.2981 -E_dihed = 0.6621 E_impro = 0.0000 E_vdwl = 758.3023 -E_coul = 14676.4135 E_long = -19484.5458 Press = -567.5811 -Volume = 11017.0834 + 2 1.09001 1.27205e-07 + 4 0.945012 0 + 5 1.00001 4.14614e-06 + 6 109.47 0.00038472 +---------------- Step 30000 ----- CPU = 95.4568 (sec) ---------------- +TotEng = -3429.6141 KinEng = 652.3813 Temp = 301.1840 +PotEng = -4081.9954 E_bond = 0.1674 E_angle = 2.9178 +E_dihed = 0.4588 E_impro = 0.0000 E_vdwl = 846.8323 +E_coul = 14590.8691 E_long = -19523.2409 Press = 996.4917 +Volume = 10967.3492 SHAKE stats (type/ave/delta) on step 35000 - 2 1.08994 5.93982e-07 - 4 0.944949 0 - 5 0.999947 4.4447e-06 - 6 109.47 0.000361607 ----------------- Step 35000 ----- CPU = 96.2083 (sec) ---------------- -TotEng = -3313.8844 KinEng = 669.8493 Temp = 309.2485 -PotEng = -3983.7337 E_bond = 0.0338 E_angle = 4.6439 -E_dihed = 0.8077 E_impro = 0.0000 E_vdwl = 748.9477 -E_coul = 14745.9860 E_long = -19484.1526 Press = 220.7469 -Volume = 10902.4561 -SHAKE stats (type/ave/delta) on step 40000 - 2 1.08991 5.10662e-07 - 4 0.944921 0 - 5 0.999918 4.64155e-06 - 6 109.47 0.000366607 ----------------- Step 40000 ----- CPU = 110.1101 (sec) ---------------- -TotEng = -3384.9936 KinEng = 615.2661 Temp = 284.0491 -PotEng = -4000.2598 E_bond = 0.8213 E_angle = 3.0097 -E_dihed = 0.8231 E_impro = 0.0000 E_vdwl = 777.6743 -E_coul = 14701.1996 E_long = -19483.7878 Press = 322.6843 -Volume = 10986.5224 -SHAKE stats (type/ave/delta) on step 45000 - 2 1.08995 3.88355e-06 - 4 0.944953 0 - 5 0.999951 5.91744e-06 - 6 109.47 0.000452256 ----------------- Step 45000 ----- CPU = 124.1816 (sec) ---------------- -TotEng = -3390.6969 KinEng = 679.6985 Temp = 313.7955 -PotEng = -4070.3954 E_bond = 1.4274 E_angle = 1.5006 -E_dihed = 1.3413 E_impro = 0.0000 E_vdwl = 749.4627 -E_coul = 14659.8890 E_long = -19484.0163 Press = -910.1547 -Volume = 11060.9431 -SHAKE stats (type/ave/delta) on step 50000 - 2 1.09004 2.57038e-07 - 4 0.945033 0 - 5 1.00003 5.36498e-06 - 6 109.47 0.000488197 ----------------- Step 50000 ----- CPU = 138.0394 (sec) ---------------- -TotEng = -3394.4964 KinEng = 658.9805 Temp = 304.2307 -PotEng = -4053.4769 E_bond = 0.4758 E_angle = 3.1833 -E_dihed = 0.0694 E_impro = 0.0000 E_vdwl = 737.4718 -E_coul = 14689.9353 E_long = -19484.6125 Press = -783.7584 -Volume = 10899.6885 -SHAKE stats (type/ave/delta) on step 55000 - 2 1.09004 2.5167e-06 - 4 0.945036 0 - 5 1.00004 7.41074e-06 - 6 109.47 0.000744036 ----------------- Step 55000 ----- CPU = 152.0393 (sec) ---------------- -TotEng = -3369.0234 KinEng = 658.6916 Temp = 304.0973 -PotEng = -4027.7150 E_bond = 0.6272 E_angle = 2.9137 -E_dihed = 0.2720 E_impro = 0.0000 E_vdwl = 777.9421 -E_coul = 14673.8077 E_long = -19483.2776 Press = 649.4453 -Volume = 10762.9829 -SHAKE stats (type/ave/delta) on step 60000 - 2 1.09013 1.67902e-07 - 4 0.94511 0 - 5 1.00012 5.68045e-06 - 6 109.47 0.000470919 ----------------- Step 60000 ----- CPU = 166.2137 (sec) ---------------- -TotEng = -3450.8666 KinEng = 629.4773 Temp = 290.6100 -PotEng = -4080.3439 E_bond = 0.2915 E_angle = 1.8366 -E_dihed = 0.2234 E_impro = 0.0000 E_vdwl = 787.3018 -E_coul = 14618.1213 E_long = -19488.1185 Press = 30.8863 -Volume = 10848.4259 -SHAKE stats (type/ave/delta) on step 65000 - 2 1.09018 3.54279e-07 - 4 0.94516 0 - 5 1.00017 4.35136e-06 - 6 109.47 0.000506074 ----------------- Step 65000 ----- CPU = 181.5342 (sec) ---------------- -TotEng = -3379.1746 KinEng = 624.6989 Temp = 288.4039 -PotEng = -4003.8735 E_bond = 0.7997 E_angle = 2.9407 -E_dihed = 2.0376 E_impro = 0.0000 E_vdwl = 726.3133 -E_coul = 14750.0337 E_long = -19485.9986 Press = -788.5661 -Volume = 10981.2551 -SHAKE stats (type/ave/delta) on step 70000 - 2 1.09005 3.88077e-07 - 4 0.945046 0 - 5 1.00005 6.97757e-06 - 6 109.47 0.000635089 ----------------- Step 70000 ----- CPU = 197.1100 (sec) ---------------- -TotEng = -3408.4055 KinEng = 635.5835 Temp = 293.4290 -PotEng = -4043.9890 E_bond = 0.4932 E_angle = 3.0066 -E_dihed = 0.3946 E_impro = 0.0000 E_vdwl = 786.5812 -E_coul = 14649.0335 E_long = -19483.4981 Press = 63.1430 -Volume = 11203.7596 -SHAKE stats (type/ave/delta) on step 75000 - 2 1.09007 3.71382e-07 - 4 0.945057 0 - 5 1.00006 3.65967e-06 - 6 109.47 0.000374685 ----------------- Step 75000 ----- CPU = 211.6896 (sec) ---------------- -TotEng = -3331.1928 KinEng = 682.5378 Temp = 315.1064 -PotEng = -4013.7307 E_bond = 0.1491 E_angle = 2.8016 -E_dihed = 0.6558 E_impro = 0.0000 E_vdwl = 764.7737 -E_coul = 14703.0446 E_long = -19485.1554 Press = 221.9112 -Volume = 10985.7120 -SHAKE stats (type/ave/delta) on step 80000 - 2 1.09006 7.57239e-07 - 4 0.945048 3.33067e-16 - 5 1.00005 4.18204e-06 - 6 109.47 0.000403405 ----------------- Step 80000 ----- CPU = 225.8336 (sec) ---------------- -TotEng = -3438.7463 KinEng = 607.5009 Temp = 280.4642 -PotEng = -4046.2472 E_bond = 0.4859 E_angle = 2.0545 -E_dihed = 0.1534 E_impro = 0.0000 E_vdwl = 733.0292 -E_coul = 14703.0708 E_long = -19485.0410 Press = -1006.9844 -Volume = 11117.6586 -SHAKE stats (type/ave/delta) on step 85000 - 2 1.09 1.01523e-06 - 4 0.944996 0 - 5 0.999997 5.5322e-06 - 6 109.47 0.000619582 ----------------- Step 85000 ----- CPU = 239.7819 (sec) ---------------- -TotEng = -3396.1495 KinEng = 610.1685 Temp = 281.6957 -PotEng = -4006.3180 E_bond = 1.1853 E_angle = 4.6140 -E_dihed = 0.7072 E_impro = 0.0000 E_vdwl = 785.3252 -E_coul = 14684.6736 E_long = -19482.8233 Press = 193.4170 -Volume = 11160.1975 -SHAKE stats (type/ave/delta) on step 90000 - 2 1.09007 4.5352e-06 - 4 0.945064 0 - 5 1.00007 1.18005e-05 - 6 109.47 0.00110811 ----------------- Step 90000 ----- CPU = 253.7726 (sec) ---------------- -TotEng = -3410.8867 KinEng = 607.6632 Temp = 280.5391 -PotEng = -4018.5499 E_bond = 0.6244 E_angle = 4.9040 -E_dihed = 2.2547 E_impro = 0.0000 E_vdwl = 727.0364 -E_coul = 14731.5105 E_long = -19484.8798 Press = -827.2602 -Volume = 10901.7280 -SHAKE stats (type/ave/delta) on step 95000 - 2 1.08996 1.53951e-07 - 4 0.944964 0 - 5 0.999963 4.39461e-06 - 6 109.47 0.000417754 ----------------- Step 95000 ----- CPU = 268.0141 (sec) ---------------- -TotEng = -3390.2364 KinEng = 633.5793 Temp = 292.5037 -PotEng = -4023.8157 E_bond = 0.2477 E_angle = 3.9541 -E_dihed = 1.5899 E_impro = 0.0000 E_vdwl = 708.4349 -E_coul = 14747.8553 E_long = -19485.8977 Press = -1334.9281 -Volume = 10985.2505 -SHAKE stats (type/ave/delta) on step 100000 - 2 1.09006 3.26612e-07 - 4 0.945056 0 - 5 1.00006 4.39315e-06 - 6 109.47 0.000469353 ----------------- Step 100000 ----- CPU = 281.9430 (sec) ---------------- -TotEng = -3350.0429 KinEng = 670.4566 Temp = 309.5288 -PotEng = -4020.4995 E_bond = 0.3555 E_angle = 3.6127 -E_dihed = 0.3934 E_impro = 0.0000 E_vdwl = 738.6023 -E_coul = 14718.9398 E_long = -19482.4032 Press = -463.6421 -Volume = 10978.2104 -SHAKE stats (type/ave/delta) on step 105000 - 2 1.08998 5.29451e-06 - 4 0.944976 0 - 5 0.999985 1.74531e-05 - 6 109.47 0.00112332 ----------------- Step 105000 ----- CPU = 296.0599 (sec) ---------------- -TotEng = -3363.4222 KinEng = 645.0252 Temp = 297.7880 -PotEng = -4008.4474 E_bond = 0.2721 E_angle = 3.0016 -E_dihed = 0.7732 E_impro = 0.0000 E_vdwl = 750.9281 -E_coul = 14722.0675 E_long = -19485.4900 Press = 311.6536 -Volume = 10748.0487 -SHAKE stats (type/ave/delta) on step 110000 - 2 1.08992 4.62618e-06 - 4 0.944927 0 - 5 0.999923 1.00642e-05 - 6 109.47 0.00100389 ----------------- Step 110000 ----- CPU = 309.9397 (sec) ---------------- -TotEng = -3434.4898 KinEng = 625.1997 Temp = 288.6351 -PotEng = -4059.6895 E_bond = 0.2163 E_angle = 5.2037 -E_dihed = 0.2648 E_impro = 0.0000 E_vdwl = 801.5239 -E_coul = 14618.0145 E_long = -19484.9126 Press = 456.6556 -Volume = 10792.6301 -SHAKE stats (type/ave/delta) on step 115000 - 2 1.09004 5.85024e-06 - 4 0.945035 0 - 5 1.00004 1.15058e-05 - 6 109.47 0.00122733 ----------------- Step 115000 ----- CPU = 323.7416 (sec) ---------------- -TotEng = -3374.5682 KinEng = 641.6414 Temp = 296.2258 -PotEng = -4016.2096 E_bond = 0.2873 E_angle = 3.7016 -E_dihed = 0.7805 E_impro = 0.0000 E_vdwl = 764.2110 -E_coul = 14695.7949 E_long = -19480.9849 Press = -500.4533 -Volume = 11213.4975 -SHAKE stats (type/ave/delta) on step 120000 - 2 1.08989 1.39174e-06 - 4 0.944904 0 - 5 0.999899 5.08237e-06 - 6 109.47 0.000481892 ----------------- Step 120000 ----- CPU = 337.1156 (sec) ---------------- -TotEng = -3396.7192 KinEng = 672.3825 Temp = 310.4180 -PotEng = -4069.1018 E_bond = 0.9659 E_angle = 3.0068 -E_dihed = 0.3101 E_impro = 0.0000 E_vdwl = 836.5117 -E_coul = 14574.1627 E_long = -19484.0591 Press = 1161.7684 -Volume = 10785.0315 -SHAKE stats (type/ave/delta) on step 125000 - 2 1.09007 2.70219e-07 - 4 0.945061 0 - 5 1.00007 4.27696e-06 - 6 109.47 0.000416911 ----------------- Step 125000 ----- CPU = 350.0279 (sec) ---------------- -TotEng = -3406.6353 KinEng = 606.0189 Temp = 279.7800 -PotEng = -4012.6541 E_bond = 0.2349 E_angle = 3.5898 -E_dihed = 0.1624 E_impro = 0.0000 E_vdwl = 737.8197 -E_coul = 14729.0563 E_long = -19483.5172 Press = -268.9620 -Volume = 10890.7011 -SHAKE stats (type/ave/delta) on step 130000 - 2 1.09005 2.2072e-07 - 4 0.945046 0 - 5 1.00005 4.28078e-06 - 6 109.47 0.000421865 ----------------- Step 130000 ----- CPU = 362.5032 (sec) ---------------- -TotEng = -3388.3922 KinEng = 656.6914 Temp = 303.1739 -PotEng = -4045.0836 E_bond = 0.8762 E_angle = 3.6761 -E_dihed = 0.1978 E_impro = 0.0000 E_vdwl = 781.1677 -E_coul = 14650.7158 E_long = -19481.7172 Press = -241.8490 -Volume = 11210.4196 -SHAKE stats (type/ave/delta) on step 135000 - 2 1.09009 1.16167e-06 - 4 0.94508 0 - 5 1.00008 4.05366e-06 - 6 109.47 0.000513595 ----------------- Step 135000 ----- CPU = 375.3288 (sec) ---------------- -TotEng = -3334.3963 KinEng = 677.7785 Temp = 312.9091 -PotEng = -4012.1748 E_bond = 0.2551 E_angle = 2.3165 -E_dihed = 0.7237 E_impro = 0.0000 E_vdwl = 732.8530 -E_coul = 14736.4156 E_long = -19484.7386 Press = -566.6531 -Volume = 10860.2116 -SHAKE stats (type/ave/delta) on step 140000 - 2 1.09013 3.91265e-06 - 4 0.94511 0 - 5 1.00012 9.28538e-06 - 6 109.47 0.0006124 ----------------- Step 140000 ----- CPU = 388.4250 (sec) ---------------- -TotEng = -3375.0129 KinEng = 638.9935 Temp = 295.0033 -PotEng = -4014.0065 E_bond = 0.2995 E_angle = 3.9448 -E_dihed = 0.7374 E_impro = 0.0000 E_vdwl = 743.8012 -E_coul = 14722.3263 E_long = -19485.1156 Press = -303.7335 -Volume = 11052.0845 -SHAKE stats (type/ave/delta) on step 145000 - 2 1.08988 3.9502e-08 - 4 0.944899 0 - 5 0.999894 3.90531e-06 - 6 109.47 0.000367401 ----------------- Step 145000 ----- CPU = 402.7405 (sec) ---------------- -TotEng = -3302.0388 KinEng = 676.3654 Temp = 312.2567 -PotEng = -3978.4042 E_bond = 0.9481 E_angle = 4.0248 -E_dihed = 0.3941 E_impro = 0.0000 E_vdwl = 746.4569 -E_coul = 14753.6067 E_long = -19483.8348 Press = -252.0975 -Volume = 11223.1284 -SHAKE stats (type/ave/delta) on step 150000 - 2 1.0899 7.09871e-07 - 4 0.944915 0 - 5 0.999911 4.20605e-06 - 6 109.47 0.000441883 ----------------- Step 150000 ----- CPU = 417.0149 (sec) ---------------- -TotEng = -3368.0155 KinEng = 630.5594 Temp = 291.1096 -PotEng = -3998.5749 E_bond = 2.9107 E_angle = 3.3140 -E_dihed = 0.1892 E_impro = 0.0000 E_vdwl = 809.9781 -E_coul = 14670.2598 E_long = -19485.2266 Press = 577.2289 -Volume = 11128.9606 -SHAKE stats (type/ave/delta) on step 155000 - 2 1.09014 5.26025e-07 - 4 0.945118 0 - 5 1.00013 5.56507e-06 - 6 109.47 0.000461825 ----------------- Step 155000 ----- CPU = 432.2539 (sec) ---------------- -TotEng = -3374.4913 KinEng = 624.2695 Temp = 288.2057 -PotEng = -3998.7608 E_bond = 0.1033 E_angle = 2.7614 -E_dihed = 1.3294 E_impro = 0.0000 E_vdwl = 672.3513 -E_coul = 14804.9834 E_long = -19480.2896 Press = -1602.2554 -Volume = 10944.7425 -SHAKE stats (type/ave/delta) on step 160000 - 2 1.08996 1.31962e-06 - 4 0.944969 0 - 5 0.999967 4.02525e-06 - 6 109.47 0.000350071 ----------------- Step 160000 ----- CPU = 446.8324 (sec) ---------------- -TotEng = -3380.3825 KinEng = 678.6590 Temp = 313.3156 -PotEng = -4059.0415 E_bond = 0.6850 E_angle = 4.1173 -E_dihed = 0.2032 E_impro = 0.0000 E_vdwl = 774.7064 -E_coul = 14646.9143 E_long = -19485.6677 Press = -52.0737 -Volume = 10995.5084 -SHAKE stats (type/ave/delta) on step 165000 - 2 1.09003 5.60922e-07 - 4 0.945028 0 - 5 1.00003 4.95131e-06 - 6 109.47 0.000354899 ----------------- Step 165000 ----- CPU = 461.2343 (sec) ---------------- -TotEng = -3346.8458 KinEng = 653.4067 Temp = 301.6575 -PotEng = -4000.2525 E_bond = 0.3547 E_angle = 7.3616 -E_dihed = 0.6757 E_impro = 0.0000 E_vdwl = 727.7742 -E_coul = 14748.4294 E_long = -19484.8481 Press = -685.9940 -Volume = 11180.7486 -SHAKE stats (type/ave/delta) on step 170000 - 2 1.09001 3.96947e-07 - 4 0.945006 0 - 5 1.00001 5.21723e-06 - 6 109.47 0.00043178 ----------------- Step 170000 ----- CPU = 475.5419 (sec) ---------------- -TotEng = -3338.9324 KinEng = 659.0648 Temp = 304.2696 -PotEng = -3997.9971 E_bond = 1.2837 E_angle = 5.8037 -E_dihed = 0.2100 E_impro = 0.0000 E_vdwl = 776.5368 -E_coul = 14703.0601 E_long = -19484.8915 Press = 359.4328 -Volume = 10915.2986 -SHAKE stats (type/ave/delta) on step 175000 - 2 1.09 5.54278e-07 - 4 0.944997 0 - 5 0.999997 4.80409e-06 - 6 109.47 0.000400296 ----------------- Step 175000 ----- CPU = 489.5746 (sec) ---------------- -TotEng = -3360.5375 KinEng = 645.0295 Temp = 297.7899 -PotEng = -4005.5670 E_bond = 0.1010 E_angle = 5.6408 -E_dihed = 0.1730 E_impro = 0.0000 E_vdwl = 724.5418 -E_coul = 14746.8542 E_long = -19482.8778 Press = -865.4250 -Volume = 11068.5480 -SHAKE stats (type/ave/delta) on step 180000 - 2 1.09004 6.21554e-07 - 4 0.945034 0 - 5 1.00004 5.58333e-06 - 6 109.47 0.00049236 ----------------- Step 180000 ----- CPU = 503.4690 (sec) ---------------- -TotEng = -3325.3238 KinEng = 654.2308 Temp = 302.0379 -PotEng = -3979.5546 E_bond = 0.0478 E_angle = 5.5473 -E_dihed = 0.2874 E_impro = 0.0000 E_vdwl = 783.0795 -E_coul = 14717.7532 E_long = -19486.2698 Press = 619.2913 -Volume = 10949.0272 -SHAKE stats (type/ave/delta) on step 185000 - 2 1.09001 3.22383e-06 - 4 0.945007 1.55431e-15 - 5 1.00001 8.21699e-06 - 6 109.47 0.000907755 ----------------- Step 185000 ----- CPU = 517.7647 (sec) ---------------- -TotEng = -3370.1733 KinEng = 651.5556 Temp = 300.8029 -PotEng = -4021.7289 E_bond = 1.8959 E_angle = 2.6693 -E_dihed = 0.1831 E_impro = 0.0000 E_vdwl = 782.3923 -E_coul = 14674.9203 E_long = -19483.7897 Press = 183.0039 -Volume = 10932.4372 -SHAKE stats (type/ave/delta) on step 190000 - 2 1.08999 8.16962e-07 - 4 0.944989 0 - 5 0.99999 4.41644e-06 - 6 109.47 0.000423915 ----------------- Step 190000 ----- CPU = 531.8176 (sec) ---------------- -TotEng = -3371.8786 KinEng = 660.0573 Temp = 304.7278 -PotEng = -4031.9359 E_bond = 0.3710 E_angle = 4.8501 -E_dihed = 0.1712 E_impro = 0.0000 E_vdwl = 804.9702 -E_coul = 14641.3059 E_long = -19483.6042 Press = 488.2408 -Volume = 11078.8695 -SHAKE stats (type/ave/delta) on step 195000 - 2 1.09008 6.12681e-06 - 4 0.945066 0 - 5 1.00008 1.36117e-05 - 6 109.47 0.00117957 ----------------- Step 195000 ----- CPU = 545.8575 (sec) ---------------- -TotEng = -3310.4842 KinEng = 652.2570 Temp = 301.1267 -PotEng = -3962.7412 E_bond = 0.2672 E_angle = 5.0715 -E_dihed = 0.4131 E_impro = 0.0000 E_vdwl = 749.1962 -E_coul = 14765.0296 E_long = -19482.7188 Press = -21.0309 -Volume = 11188.0234 -SHAKE stats (type/ave/delta) on step 200000 - 2 1.09006 2.64715e-06 - 4 0.945053 0 - 5 1.00006 7.02477e-06 - 6 109.47 0.000733488 ----------------- Step 200000 ----- CPU = 560.5460 (sec) ---------------- -TotEng = -3396.6881 KinEng = 623.2583 Temp = 287.7389 -PotEng = -4019.9465 E_bond = 0.0537 E_angle = 4.5947 -E_dihed = 0.5501 E_impro = 0.0000 E_vdwl = 807.8005 -E_coul = 14650.6572 E_long = -19483.6027 Press = 961.8563 -Volume = 10934.3887 -SHAKE stats (type/ave/delta) on step 205000 - 2 1.09001 2.11095e-06 - 4 0.945005 0 - 5 1.00001 9.40304e-06 - 6 109.47 0.000819249 ----------------- Step 205000 ----- CPU = 574.4902 (sec) ---------------- -TotEng = -3429.2399 KinEng = 645.9323 Temp = 298.2067 -PotEng = -4075.1722 E_bond = 0.7649 E_angle = 3.8523 -E_dihed = 0.2487 E_impro = 0.0000 E_vdwl = 776.3870 -E_coul = 14629.2542 E_long = -19485.6793 Press = 155.8391 -Volume = 10915.3173 -SHAKE stats (type/ave/delta) on step 210000 - 2 1.09011 1.21926e-06 - 4 0.945094 0 - 5 1.0001 6.91569e-06 - 6 109.47 0.000637158 ----------------- Step 210000 ----- CPU = 588.3481 (sec) ---------------- -TotEng = -3418.3262 KinEng = 627.9634 Temp = 289.9111 -PotEng = -4046.2897 E_bond = 0.4809 E_angle = 3.4937 -E_dihed = 0.1628 E_impro = 0.0000 E_vdwl = 722.2952 -E_coul = 14711.4143 E_long = -19484.1367 Press = -1075.2027 -Volume = 10958.9141 -SHAKE stats (type/ave/delta) on step 215000 - 2 1.09005 1.94142e-06 - 4 0.945046 0 - 5 1.00005 7.55539e-06 - 6 109.47 0.000679311 ----------------- Step 215000 ----- CPU = 602.1857 (sec) ---------------- -TotEng = -3389.0625 KinEng = 659.6865 Temp = 304.5566 -PotEng = -4048.7491 E_bond = 1.2247 E_angle = 5.1469 -E_dihed = 1.7053 E_impro = 0.0000 E_vdwl = 727.0144 -E_coul = 14699.6607 E_long = -19483.5011 Press = -1288.0986 -Volume = 11118.5680 -SHAKE stats (type/ave/delta) on step 220000 - 2 1.09008 1.54383e-06 - 4 0.945076 5.55112e-16 - 5 1.00008 9.97884e-06 - 6 109.47 0.000621632 ----------------- Step 220000 ----- CPU = 615.8777 (sec) ---------------- -TotEng = -3393.4477 KinEng = 648.1112 Temp = 299.2127 -PotEng = -4041.5589 E_bond = 0.3952 E_angle = 7.3460 -E_dihed = 0.6832 E_impro = 0.0000 E_vdwl = 796.0523 -E_coul = 14638.8101 E_long = -19484.8457 Press = 764.4643 -Volume = 10737.6355 -SHAKE stats (type/ave/delta) on step 225000 - 2 1.08999 4.37632e-07 - 4 0.944992 0 - 5 0.999992 5.67573e-06 - 6 109.47 0.000459118 ----------------- Step 225000 ----- CPU = 630.1739 (sec) ---------------- -TotEng = -3437.4228 KinEng = 641.8660 Temp = 296.3295 -PotEng = -4079.2888 E_bond = 2.3250 E_angle = 4.1803 -E_dihed = 1.1385 E_impro = 0.0000 E_vdwl = 787.6036 -E_coul = 14609.6324 E_long = -19484.1687 Press = -439.4782 -Volume = 10984.2877 -SHAKE stats (type/ave/delta) on step 230000 - 2 1.08994 2.34914e-06 - 4 0.944954 1.77636e-15 - 5 0.999947 8.17202e-06 - 6 109.47 0.000764173 ----------------- Step 230000 ----- CPU = 644.3317 (sec) ---------------- -TotEng = -3366.0432 KinEng = 669.6500 Temp = 309.1564 -PotEng = -4035.6931 E_bond = 0.1248 E_angle = 3.9219 -E_dihed = 2.1905 E_impro = 0.0000 E_vdwl = 705.0616 -E_coul = 14735.7181 E_long = -19482.7101 Press = -1232.8274 -Volume = 10986.2372 -SHAKE stats (type/ave/delta) on step 235000 - 2 1.08989 5.01667e-06 - 4 0.944905 4.44089e-16 - 5 0.9999 9.56415e-06 - 6 109.47 0.000975225 ----------------- Step 235000 ----- CPU = 658.2281 (sec) ---------------- -TotEng = -3280.8094 KinEng = 676.8802 Temp = 312.4944 -PotEng = -3957.6896 E_bond = 0.2284 E_angle = 4.0416 -E_dihed = 0.2734 E_impro = 0.0000 E_vdwl = 724.5406 -E_coul = 14793.6111 E_long = -19480.3847 Press = -369.9078 -Volume = 11051.1921 -SHAKE stats (type/ave/delta) on step 240000 - 2 1.08999 1.57145e-06 - 4 0.944991 0 - 5 0.999991 8.68982e-06 - 6 109.47 0.000712658 ----------------- Step 240000 ----- CPU = 671.7172 (sec) ---------------- -TotEng = -3405.4164 KinEng = 655.8017 Temp = 302.7631 -PotEng = -4061.2181 E_bond = 0.4313 E_angle = 2.6442 -E_dihed = 0.3569 E_impro = 0.0000 E_vdwl = 723.1625 -E_coul = 14697.9538 E_long = -19485.7667 Press = -856.2323 -Volume = 10864.4276 -SHAKE stats (type/ave/delta) on step 245000 - 2 1.0899 7.08755e-07 - 4 0.944916 0 - 5 0.999912 4.62025e-06 - 6 109.47 0.000504147 ----------------- Step 245000 ----- CPU = 685.3941 (sec) ---------------- -TotEng = -3346.9327 KinEng = 659.9634 Temp = 304.6844 -PotEng = -4006.8961 E_bond = 1.5175 E_angle = 1.6048 -E_dihed = 0.6606 E_impro = 0.0000 E_vdwl = 765.3163 -E_coul = 14708.2832 E_long = -19484.2784 Press = -3.4025 -Volume = 11021.3647 -SHAKE stats (type/ave/delta) on step 250000 - 2 1.08993 6.23978e-07 - 4 0.94494 0 - 5 0.999937 4.88834e-06 - 6 109.47 0.000437851 ----------------- Step 250000 ----- CPU = 698.5592 (sec) ---------------- -TotEng = -3452.3028 KinEng = 634.4117 Temp = 292.8881 -PotEng = -4086.7145 E_bond = 0.7009 E_angle = 2.1564 -E_dihed = 2.1773 E_impro = 0.0000 E_vdwl = 777.3463 -E_coul = 14613.6787 E_long = -19482.7741 Press = 170.8687 -Volume = 10681.4893 -SHAKE stats (type/ave/delta) on step 255000 - 2 1.08998 2.59754e-06 - 4 0.944984 0 - 5 0.999983 1.17442e-05 - 6 109.47 0.00142721 ----------------- Step 255000 ----- CPU = 710.9777 (sec) ---------------- -TotEng = -3393.4349 KinEng = 628.3569 Temp = 290.0927 -PotEng = -4021.7918 E_bond = 1.5053 E_angle = 2.2526 -E_dihed = 0.3034 E_impro = 0.0000 E_vdwl = 775.0018 -E_coul = 14682.5583 E_long = -19483.4131 Press = 65.2287 -Volume = 11008.5082 -SHAKE stats (type/ave/delta) on step 260000 - 2 1.09008 1.8753e-06 - 4 0.945069 0 - 5 1.00007 1.21329e-05 - 6 109.47 0.000996141 ----------------- Step 260000 ----- CPU = 723.7485 (sec) ---------------- -TotEng = -3391.7519 KinEng = 650.9896 Temp = 300.5415 -PotEng = -4042.7415 E_bond = 0.4647 E_angle = 2.9910 -E_dihed = 0.1841 E_impro = 0.0000 E_vdwl = 770.7338 -E_coul = 14667.6243 E_long = -19484.7394 Press = 299.3031 -Volume = 10653.6444 -SHAKE stats (type/ave/delta) on step 265000 - 2 1.09007 7.80295e-07 - 4 0.945058 0 - 5 1.00006 3.69589e-06 - 6 109.47 0.000464785 ----------------- Step 265000 ----- CPU = 736.5585 (sec) ---------------- -TotEng = -3346.9773 KinEng = 646.1896 Temp = 298.3255 -PotEng = -3993.1670 E_bond = 0.8056 E_angle = 3.3269 -E_dihed = 0.8810 E_impro = 0.0000 E_vdwl = 733.2275 -E_coul = 14751.6682 E_long = -19483.0761 Press = -304.1284 -Volume = 10886.1036 -SHAKE stats (type/ave/delta) on step 270000 - 2 1.09005 8.56331e-07 - 4 0.945043 1.44329e-15 - 5 1.00005 3.98488e-06 - 6 109.47 0.000384848 ----------------- Step 270000 ----- CPU = 749.3172 (sec) ---------------- -TotEng = -3411.6809 KinEng = 622.9981 Temp = 287.6187 -PotEng = -4034.6790 E_bond = 0.7628 E_angle = 3.0853 -E_dihed = 0.2003 E_impro = 0.0000 E_vdwl = 729.7636 -E_coul = 14716.8078 E_long = -19485.2987 Press = -1092.5014 -Volume = 10959.9064 -SHAKE stats (type/ave/delta) on step 275000 - 2 1.09002 1.78494e-06 - 4 0.945014 0 - 5 1.00002 8.20341e-06 - 6 109.47 0.000566273 ----------------- Step 275000 ----- CPU = 762.1849 (sec) ---------------- -TotEng = -3415.8406 KinEng = 628.5472 Temp = 290.1806 -PotEng = -4044.3878 E_bond = 1.5831 E_angle = 4.4740 -E_dihed = 0.2077 E_impro = 0.0000 E_vdwl = 758.3872 -E_coul = 14675.8968 E_long = -19484.9365 Press = -700.4252 -Volume = 10971.7842 -SHAKE stats (type/ave/delta) on step 280000 - 2 1.09004 1.05746e-06 - 4 0.94504 0 - 5 1.00004 6.80009e-06 - 6 109.47 0.000459454 ----------------- Step 280000 ----- CPU = 776.1091 (sec) ---------------- -TotEng = -3360.6122 KinEng = 625.6150 Temp = 288.8269 -PotEng = -3986.2272 E_bond = 1.0717 E_angle = 4.2595 -E_dihed = 0.3095 E_impro = 0.0000 E_vdwl = 770.6839 -E_coul = 14720.2120 E_long = -19482.7638 Press = 122.4206 -Volume = 11045.1445 -SHAKE stats (type/ave/delta) on step 285000 - 2 1.08997 2.30042e-06 - 4 0.94497 0 - 5 0.999969 4.51092e-06 - 6 109.47 0.000492748 ----------------- Step 285000 ----- CPU = 790.0627 (sec) ---------------- -TotEng = -3372.4895 KinEng = 665.2040 Temp = 307.1039 -PotEng = -4037.6935 E_bond = 0.9684 E_angle = 4.0160 -E_dihed = 1.5354 E_impro = 0.0000 E_vdwl = 727.9488 -E_coul = 14711.5809 E_long = -19483.7431 Press = -1243.2637 -Volume = 11235.1470 -SHAKE stats (type/ave/delta) on step 290000 - 2 1.09006 2.32466e-06 - 4 0.94505 0 - 5 1.00005 1.198e-05 - 6 109.47 0.00090934 ----------------- Step 290000 ----- CPU = 804.0584 (sec) ---------------- -TotEng = -3355.5790 KinEng = 644.1081 Temp = 297.3646 -PotEng = -3999.6871 E_bond = 1.8360 E_angle = 7.3357 -E_dihed = 1.2404 E_impro = 0.0000 E_vdwl = 748.7079 -E_coul = 14725.6222 E_long = -19484.4293 Press = -114.9430 -Volume = 11013.9543 -SHAKE stats (type/ave/delta) on step 295000 - 2 1.09003 5.8942e-07 - 4 0.945025 5.55112e-16 - 5 1.00003 5.11089e-06 - 6 109.47 0.000361538 ----------------- Step 295000 ----- CPU = 818.0765 (sec) ---------------- -TotEng = -3339.5479 KinEng = 653.4315 Temp = 301.6689 -PotEng = -3992.9794 E_bond = 0.1497 E_angle = 3.2601 -E_dihed = 0.4316 E_impro = 0.0000 E_vdwl = 775.9170 -E_coul = 14710.0372 E_long = -19482.7749 Press = 412.7575 -Volume = 11007.1610 -SHAKE stats (type/ave/delta) on step 300000 - 2 1.08989 1.02969e-06 - 4 0.944908 0 - 5 0.999904 9.99104e-06 - 6 109.47 0.000856099 ----------------- Step 300000 ----- CPU = 832.1813 (sec) ---------------- -TotEng = -3393.8324 KinEng = 657.5807 Temp = 303.5844 -PotEng = -4051.4130 E_bond = 0.0463 E_angle = 3.7668 -E_dihed = 1.3777 E_impro = 0.0000 E_vdwl = 773.5077 -E_coul = 14654.3117 E_long = -19484.4232 Press = -263.7157 -Volume = 11110.9802 -SHAKE stats (type/ave/delta) on step 305000 - 2 1.09006 1.57299e-06 - 4 0.94505 0 - 5 1.00005 1.2963e-05 - 6 109.47 0.000890032 ----------------- Step 305000 ----- CPU = 846.7298 (sec) ---------------- -TotEng = -3347.6689 KinEng = 638.8984 Temp = 294.9594 -PotEng = -3986.5673 E_bond = 0.7328 E_angle = 5.1867 -E_dihed = 1.0939 E_impro = 0.0000 E_vdwl = 782.0337 -E_coul = 14707.3950 E_long = -19483.0093 Press = 669.2497 -Volume = 10956.4941 -SHAKE stats (type/ave/delta) on step 310000 - 2 1.08993 2.61655e-07 - 4 0.944942 1.22125e-15 - 5 0.999939 4.63114e-06 - 6 109.47 0.000366812 ----------------- Step 310000 ----- CPU = 861.4630 (sec) ---------------- -TotEng = -3411.9292 KinEng = 640.3854 Temp = 295.6459 -PotEng = -4052.3146 E_bond = 1.3503 E_angle = 4.2004 -E_dihed = 0.1480 E_impro = 0.0000 E_vdwl = 736.8087 -E_coul = 14688.4725 E_long = -19483.2946 Press = -1225.9823 -Volume = 11093.8031 -SHAKE stats (type/ave/delta) on step 315000 - 2 1.09002 8.2266e-06 - 4 0.945023 0 - 5 1.00002 1.61527e-05 - 6 109.47 0.00129445 ----------------- Step 315000 ----- CPU = 875.5397 (sec) ---------------- -TotEng = -3426.3316 KinEng = 624.3062 Temp = 288.2226 -PotEng = -4050.6378 E_bond = 0.4729 E_angle = 4.4739 -E_dihed = 0.2610 E_impro = 0.0000 E_vdwl = 770.8066 -E_coul = 14657.3381 E_long = -19483.9902 Press = -416.5522 -Volume = 10995.4762 -SHAKE stats (type/ave/delta) on step 320000 - 2 1.09009 7.09265e-07 - 4 0.945079 0 - 5 1.00008 5.30391e-06 - 6 109.47 0.000426605 ----------------- Step 320000 ----- CPU = 890.0850 (sec) ---------------- -TotEng = -3399.7716 KinEng = 617.3023 Temp = 284.9892 -PotEng = -4017.0739 E_bond = 0.0435 E_angle = 7.3572 -E_dihed = 0.5813 E_impro = 0.0000 E_vdwl = 787.7470 -E_coul = 14672.1398 E_long = -19484.9428 Press = 354.4066 -Volume = 10981.6264 -SHAKE stats (type/ave/delta) on step 325000 - 2 1.09001 6.10253e-06 - 4 0.945009 0 - 5 1.00001 9.58967e-06 - 6 109.47 0.000878822 ----------------- Step 325000 ----- CPU = 905.3629 (sec) ---------------- -TotEng = -3330.9083 KinEng = 653.5803 Temp = 301.7376 -PotEng = -3984.4885 E_bond = 0.2466 E_angle = 1.6105 -E_dihed = 2.7416 E_impro = 0.0000 E_vdwl = 759.0780 -E_coul = 14733.7704 E_long = -19481.9357 Press = 522.9974 -Volume = 10778.5637 -SHAKE stats (type/ave/delta) on step 330000 - 2 1.08992 1.60433e-07 - 4 0.944927 0 - 5 0.999923 3.9233e-06 - 6 109.47 0.000376596 ----------------- Step 330000 ----- CPU = 920.2999 (sec) ---------------- -TotEng = -3378.0449 KinEng = 620.6453 Temp = 286.5325 -PotEng = -3998.6902 E_bond = 0.1121 E_angle = 5.3108 -E_dihed = 0.7288 E_impro = 0.0000 E_vdwl = 713.6951 -E_coul = 14765.3425 E_long = -19483.8796 Press = -1110.7418 -Volume = 11161.0140 -SHAKE stats (type/ave/delta) on step 335000 - 2 1.0901 6.01248e-07 - 4 0.945088 0 - 5 1.00009 3.52047e-06 - 6 109.47 0.000388064 ----------------- Step 335000 ----- CPU = 934.4010 (sec) ---------------- -TotEng = -3354.2653 KinEng = 686.8355 Temp = 317.0905 -PotEng = -4041.1008 E_bond = 0.0260 E_angle = 4.6365 -E_dihed = 1.2456 E_impro = 0.0000 E_vdwl = 802.3989 -E_coul = 14636.1789 E_long = -19485.5868 Press = 838.3010 -Volume = 10864.2353 -SHAKE stats (type/ave/delta) on step 340000 - 2 1.08992 1.4442e-06 - 4 0.944932 0 - 5 0.999929 6.54998e-06 - 6 109.47 0.000544546 ----------------- Step 340000 ----- CPU = 948.8049 (sec) ---------------- -TotEng = -3342.7499 KinEng = 638.4648 Temp = 294.7592 -PotEng = -3981.2147 E_bond = 0.9068 E_angle = 4.5789 -E_dihed = 1.0125 E_impro = 0.0000 E_vdwl = 780.0845 -E_coul = 14718.7298 E_long = -19486.5272 Press = 967.1431 -Volume = 10763.9233 -SHAKE stats (type/ave/delta) on step 345000 - 2 1.08999 1.40954e-06 - 4 0.944988 0 - 5 0.999988 7.09035e-06 - 6 109.47 0.000617899 ----------------- Step 345000 ----- CPU = 962.6112 (sec) ---------------- -TotEng = -3410.7172 KinEng = 635.9333 Temp = 293.5905 -PotEng = -4046.6504 E_bond = 0.2737 E_angle = 4.4732 -E_dihed = 0.1509 E_impro = 0.0000 E_vdwl = 809.0549 -E_coul = 14624.4007 E_long = -19485.0039 Press = 569.0128 -Volume = 11130.4720 -SHAKE stats (type/ave/delta) on step 350000 - 2 1.0901 3.49958e-07 - 4 0.945086 0 - 5 1.00009 7.86028e-06 - 6 109.47 0.000657628 ----------------- Step 350000 ----- CPU = 976.3277 (sec) ---------------- -TotEng = -3371.8608 KinEng = 624.4198 Temp = 288.2751 -PotEng = -3996.2806 E_bond = 1.7392 E_angle = 4.2036 -E_dihed = 0.6602 E_impro = 0.0000 E_vdwl = 735.6753 -E_coul = 14746.5263 E_long = -19485.0852 Press = -948.1135 -Volume = 11110.3400 -SHAKE stats (type/ave/delta) on step 355000 - 2 1.09003 4.0669e-07 - 4 0.945029 0 - 5 1.00003 3.89151e-06 - 6 109.47 0.000396413 ----------------- Step 355000 ----- CPU = 990.3905 (sec) ---------------- -TotEng = -3387.6820 KinEng = 639.8990 Temp = 295.4214 -PotEng = -4027.5810 E_bond = 0.1056 E_angle = 4.5392 -E_dihed = 0.2338 E_impro = 0.0000 E_vdwl = 792.1603 -E_coul = 14660.4581 E_long = -19485.0780 Press = 645.2974 -Volume = 10922.9742 -SHAKE stats (type/ave/delta) on step 360000 - 2 1.08994 1.67725e-06 - 4 0.944947 0 - 5 0.999947 9.50518e-06 - 6 109.47 0.000797186 ----------------- Step 360000 ----- CPU = 1004.1366 (sec) ---------------- -TotEng = -3428.9786 KinEng = 638.1753 Temp = 294.6256 -PotEng = -4067.1539 E_bond = 0.3449 E_angle = 2.8871 -E_dihed = 0.3859 E_impro = 0.0000 E_vdwl = 776.5309 -E_coul = 14637.5355 E_long = -19484.8383 Press = -333.7353 -Volume = 11022.5050 -SHAKE stats (type/ave/delta) on step 365000 - 2 1.08995 1.51527e-06 - 4 0.944957 0 - 5 0.999958 1.15797e-05 - 6 109.47 0.00103454 ----------------- Step 365000 ----- CPU = 1019.0585 (sec) ---------------- -TotEng = -3391.5791 KinEng = 647.9741 Temp = 299.1494 -PotEng = -4039.5532 E_bond = 1.0652 E_angle = 3.1976 -E_dihed = 1.0929 E_impro = 0.0000 E_vdwl = 763.4951 -E_coul = 14676.3871 E_long = -19484.7912 Press = -699.4853 -Volume = 11152.4190 -SHAKE stats (type/ave/delta) on step 370000 - 2 1.08982 1.24825e-06 - 4 0.94484 0 - 5 0.999832 1.3998e-05 - 6 109.47 0.00121199 ----------------- Step 370000 ----- CPU = 1033.9364 (sec) ---------------- -TotEng = -3341.7091 KinEng = 666.8640 Temp = 307.8703 -PotEng = -4008.5731 E_bond = 0.4468 E_angle = 5.1494 -E_dihed = 1.0767 E_impro = 0.0000 E_vdwl = 805.7303 -E_coul = 14661.7073 E_long = -19482.6836 Press = 868.2902 -Volume = 10844.1264 -SHAKE stats (type/ave/delta) on step 375000 - 2 1.09001 2.50088e-06 - 4 0.945006 0 - 5 1.00001 8.53152e-06 - 6 109.47 0.00058934 ----------------- Step 375000 ----- CPU = 1048.0371 (sec) ---------------- -TotEng = -3436.6981 KinEng = 611.1511 Temp = 282.1494 -PotEng = -4047.8492 E_bond = 0.4533 E_angle = 6.2349 -E_dihed = 0.0840 E_impro = 0.0000 E_vdwl = 749.1197 -E_coul = 14681.8067 E_long = -19485.5477 Press = -672.9533 -Volume = 11075.6500 -SHAKE stats (type/ave/delta) on step 380000 - 2 1.09011 3.42561e-06 - 4 0.945099 0 - 5 1.0001 1.21367e-05 - 6 109.47 0.000709966 ----------------- Step 380000 ----- CPU = 1060.7179 (sec) ---------------- -TotEng = -3405.8846 KinEng = 643.7386 Temp = 297.1940 -PotEng = -4049.6232 E_bond = 0.1151 E_angle = 3.6848 -E_dihed = 0.0481 E_impro = 0.0000 E_vdwl = 817.5715 -E_coul = 14613.3499 E_long = -19484.3927 Press = 735.9106 -Volume = 10981.4969 -SHAKE stats (type/ave/delta) on step 385000 - 2 1.09005 5.60398e-07 - 4 0.945042 0 - 5 1.00005 7.17991e-06 - 6 109.47 0.000704571 ----------------- Step 385000 ----- CPU = 1074.3548 (sec) ---------------- -TotEng = -3368.7327 KinEng = 625.1079 Temp = 288.5928 -PotEng = -3993.8406 E_bond = 1.1073 E_angle = 5.0219 -E_dihed = 0.4874 E_impro = 0.0000 E_vdwl = 808.4052 -E_coul = 14674.6326 E_long = -19483.4949 Press = 926.3192 -Volume = 10912.8330 -SHAKE stats (type/ave/delta) on step 390000 - 2 1.08995 1.22248e-06 - 4 0.944961 0 - 5 0.999959 5.62852e-06 - 6 109.47 0.000493522 ----------------- Step 390000 ----- CPU = 1088.2401 (sec) ---------------- -TotEng = -3387.8820 KinEng = 650.7206 Temp = 300.4174 -PotEng = -4038.6026 E_bond = 0.5182 E_angle = 5.2240 -E_dihed = 1.0865 E_impro = 0.0000 E_vdwl = 772.1781 -E_coul = 14667.9993 E_long = -19485.6087 Press = 89.0147 -Volume = 10929.2619 -SHAKE stats (type/ave/delta) on step 395000 - 2 1.09009 5.87708e-07 - 4 0.945077 0 - 5 1.00008 4.59377e-06 - 6 109.47 0.000420898 ----------------- Step 395000 ----- CPU = 1102.2367 (sec) ---------------- -TotEng = -3390.0308 KinEng = 632.6180 Temp = 292.0599 -PotEng = -4022.6488 E_bond = 0.1495 E_angle = 5.4100 -E_dihed = 2.5976 E_impro = 0.0000 E_vdwl = 749.6982 -E_coul = 14703.4339 E_long = -19483.9380 Press = -480.3803 -Volume = 11010.3591 -SHAKE stats (type/ave/delta) on step 400000 - 2 1.08992 1.02199e-07 - 4 0.944929 0 - 5 0.999926 3.77374e-06 - 6 109.47 0.000353972 ----------------- Step 400000 ----- CPU = 1115.3365 (sec) ---------------- -TotEng = -3423.1924 KinEng = 652.2231 Temp = 301.1110 -PotEng = -4075.4155 E_bond = 1.7672 E_angle = 4.2334 -E_dihed = 0.9897 E_impro = 0.0000 E_vdwl = 808.9440 -E_coul = 14594.5986 E_long = -19485.9485 Press = 263.1295 -Volume = 10871.5748 -SHAKE stats (type/ave/delta) on step 405000 - 2 1.08992 1.13826e-06 - 4 0.944927 0 - 5 0.999926 8.69662e-06 - 6 109.47 0.0007663 ----------------- Step 405000 ----- CPU = 1129.3750 (sec) ---------------- -TotEng = -3422.0404 KinEng = 652.0387 Temp = 301.0259 -PotEng = -4074.0791 E_bond = 0.4727 E_angle = 6.3218 -E_dihed = 0.9046 E_impro = 0.0000 E_vdwl = 750.0670 -E_coul = 14652.9719 E_long = -19484.8172 Press = -913.0808 -Volume = 11023.7236 -SHAKE stats (type/ave/delta) on step 410000 - 2 1.08986 5.53442e-07 - 4 0.944875 1.66533e-15 - 5 0.999869 4.99514e-06 - 6 109.47 0.000407644 ----------------- Step 410000 ----- CPU = 1143.5120 (sec) ---------------- -TotEng = -3350.0663 KinEng = 678.2478 Temp = 313.1258 -PotEng = -4028.3141 E_bond = 0.0914 E_angle = 3.6756 -E_dihed = 0.2086 E_impro = 0.0000 E_vdwl = 806.6121 -E_coul = 14642.6086 E_long = -19481.5103 Press = 715.3788 -Volume = 11034.3974 -SHAKE stats (type/ave/delta) on step 415000 - 2 1.09002 9.05879e-08 - 4 0.945015 0 - 5 1.00002 3.81053e-06 - 6 109.47 0.000367389 ----------------- Step 415000 ----- CPU = 1156.7134 (sec) ---------------- -TotEng = -3402.9100 KinEng = 646.7323 Temp = 298.5761 -PotEng = -4049.6422 E_bond = 0.2049 E_angle = 2.8999 -E_dihed = 0.5848 E_impro = 0.0000 E_vdwl = 807.9307 -E_coul = 14621.7035 E_long = -19482.9661 Press = 808.5438 -Volume = 10775.4704 -SHAKE stats (type/ave/delta) on step 420000 - 2 1.08992 6.69657e-07 - 4 0.94493 0 - 5 0.999927 5.33899e-06 - 6 109.47 0.000449877 ----------------- Step 420000 ----- CPU = 1170.8615 (sec) ---------------- -TotEng = -3381.5709 KinEng = 647.9212 Temp = 299.1249 -PotEng = -4029.4920 E_bond = 0.6760 E_angle = 2.6425 -E_dihed = 1.2676 E_impro = 0.0000 E_vdwl = 787.0387 -E_coul = 14664.0793 E_long = -19485.1961 Press = 705.0356 -Volume = 10710.5606 -SHAKE stats (type/ave/delta) on step 425000 - 2 1.08994 2.04534e-06 - 4 0.944944 0 - 5 0.999942 6.59171e-06 - 6 109.47 0.000622941 ----------------- Step 425000 ----- CPU = 1185.0689 (sec) ---------------- -TotEng = -3358.2003 KinEng = 673.3503 Temp = 310.8648 -PotEng = -4031.5505 E_bond = 2.6817 E_angle = 2.8741 -E_dihed = 1.3441 E_impro = 0.0000 E_vdwl = 716.3250 -E_coul = 14725.6301 E_long = -19480.4054 Press = -1136.7317 -Volume = 10769.6707 -SHAKE stats (type/ave/delta) on step 430000 - 2 1.09001 1.87618e-07 - 4 0.945012 0 - 5 1.00001 5.40765e-06 - 6 109.47 0.000473188 ----------------- Step 430000 ----- CPU = 1199.3216 (sec) ---------------- -TotEng = -3325.8045 KinEng = 660.0039 Temp = 304.7032 -PotEng = -3985.8084 E_bond = 0.0881 E_angle = 4.5603 -E_dihed = 1.7041 E_impro = 0.0000 E_vdwl = 731.8665 -E_coul = 14761.5369 E_long = -19485.5644 Press = -399.3240 -Volume = 10897.9644 -SHAKE stats (type/ave/delta) on step 435000 - 2 1.09018 1.19772e-07 - 4 0.945159 0 - 5 1.00017 4.28326e-06 - 6 109.47 0.000378648 ----------------- Step 435000 ----- CPU = 1213.4066 (sec) ---------------- -TotEng = -3405.4791 KinEng = 664.3948 Temp = 306.7303 -PotEng = -4069.8740 E_bond = 0.0670 E_angle = 2.3590 -E_dihed = 0.2369 E_impro = 0.0000 E_vdwl = 828.2998 -E_coul = 14585.1972 E_long = -19486.0339 Press = 778.7688 -Volume = 11021.6545 -SHAKE stats (type/ave/delta) on step 440000 - 2 1.08997 9.99815e-07 - 4 0.944975 0 - 5 0.999974 6.13073e-06 - 6 109.47 0.000468751 ----------------- Step 440000 ----- CPU = 1228.4068 (sec) ---------------- -TotEng = -3352.1916 KinEng = 662.5549 Temp = 305.8809 -PotEng = -4014.7465 E_bond = 0.3234 E_angle = 5.6427 -E_dihed = 0.6079 E_impro = 0.0000 E_vdwl = 794.2691 -E_coul = 14669.8734 E_long = -19485.4631 Press = 44.6873 -Volume = 11315.0109 -SHAKE stats (type/ave/delta) on step 445000 - 2 1.08998 3.55554e-07 - 4 0.944982 0 - 5 0.999982 4.17532e-06 - 6 109.47 0.000370282 ----------------- Step 445000 ----- CPU = 1243.4413 (sec) ---------------- -TotEng = -3419.8569 KinEng = 644.3328 Temp = 297.4683 -PotEng = -4064.1897 E_bond = 1.4909 E_angle = 3.2672 -E_dihed = 0.4243 E_impro = 0.0000 E_vdwl = 834.8251 -E_coul = 14582.7546 E_long = -19486.9518 Press = 1610.6598 -Volume = 10499.1432 -SHAKE stats (type/ave/delta) on step 450000 - 2 1.08982 3.4764e-06 - 4 0.944843 0 - 5 0.999834 1.15633e-05 - 6 109.47 0.00138818 ----------------- Step 450000 ----- CPU = 1258.1981 (sec) ---------------- -TotEng = -3387.7175 KinEng = 629.1381 Temp = 290.4534 -PotEng = -4016.8556 E_bond = 0.1154 E_angle = 4.0556 -E_dihed = 0.1364 E_impro = 0.0000 E_vdwl = 775.5321 -E_coul = 14688.5549 E_long = -19485.2499 Press = -79.8079 -Volume = 11169.2765 -SHAKE stats (type/ave/delta) on step 455000 - 2 1.08996 2.61734e-07 - 4 0.944964 0 - 5 0.999963 5.47126e-06 - 6 109.47 0.00042643 ----------------- Step 455000 ----- CPU = 1272.4605 (sec) ---------------- -TotEng = -3390.8672 KinEng = 650.1185 Temp = 300.1394 -PotEng = -4040.9857 E_bond = 0.3327 E_angle = 4.8935 -E_dihed = 0.3655 E_impro = 0.0000 E_vdwl = 768.5510 -E_coul = 14669.3462 E_long = -19484.4746 Press = -658.5877 -Volume = 11257.8547 -SHAKE stats (type/ave/delta) on step 460000 - 2 1.08992 1.42778e-06 - 4 0.944935 0 - 5 0.999931 7.3122e-06 - 6 109.47 0.000692625 ----------------- Step 460000 ----- CPU = 1286.4058 (sec) ---------------- -TotEng = -3390.0330 KinEng = 665.9828 Temp = 307.4634 -PotEng = -4056.0158 E_bond = 0.5163 E_angle = 4.8350 -E_dihed = 0.5581 E_impro = 0.0000 E_vdwl = 734.4707 -E_coul = 14688.5589 E_long = -19484.9549 Press = -743.6656 -Volume = 10983.6991 -SHAKE stats (type/ave/delta) on step 465000 - 2 1.09002 1.91601e-06 - 4 0.94502 0 - 5 1.00002 4.10873e-06 - 6 109.47 0.000463377 ----------------- Step 465000 ----- CPU = 1300.1371 (sec) ---------------- -TotEng = -3461.5934 KinEng = 632.7046 Temp = 292.0999 -PotEng = -4094.2981 E_bond = 0.5372 E_angle = 4.7447 -E_dihed = 0.5146 E_impro = 0.0000 E_vdwl = 818.7619 -E_coul = 14566.6722 E_long = -19485.5287 Press = 288.4393 -Volume = 11065.7679 -SHAKE stats (type/ave/delta) on step 470000 - 2 1.08988 4.26373e-07 - 4 0.944893 0 - 5 0.999888 4.43181e-06 - 6 109.47 0.000414093 ----------------- Step 470000 ----- CPU = 1314.4229 (sec) ---------------- -TotEng = -3367.1757 KinEng = 672.2731 Temp = 310.3675 -PotEng = -4039.4488 E_bond = 0.0686 E_angle = 6.0900 -E_dihed = 0.1775 E_impro = 0.0000 E_vdwl = 747.3748 -E_coul = 14692.4107 E_long = -19485.5704 Press = -543.7901 -Volume = 10945.6616 -SHAKE stats (type/ave/delta) on step 475000 - 2 1.09001 2.419e-06 - 4 0.945009 1.22125e-15 - 5 1.00001 6.82505e-06 - 6 109.47 0.000675551 ----------------- Step 475000 ----- CPU = 1328.8895 (sec) ---------------- -TotEng = -3356.3720 KinEng = 626.8905 Temp = 289.4157 -PotEng = -3983.2625 E_bond = 0.8886 E_angle = 6.0871 -E_dihed = 0.0685 E_impro = 0.0000 E_vdwl = 780.2802 -E_coul = 14713.3252 E_long = -19483.9121 Press = 814.6896 -Volume = 10728.2640 -SHAKE stats (type/ave/delta) on step 480000 - 2 1.08999 3.7024e-06 - 4 0.944987 0 - 5 0.999987 1.32288e-05 - 6 109.47 0.00149589 ----------------- Step 480000 ----- CPU = 1343.3699 (sec) ---------------- -TotEng = -3394.5206 KinEng = 650.3166 Temp = 300.2308 -PotEng = -4044.8372 E_bond = 0.7741 E_angle = 2.7299 -E_dihed = 1.6724 E_impro = 0.0000 E_vdwl = 750.7112 -E_coul = 14686.3590 E_long = -19487.0837 Press = -522.7034 -Volume = 10975.0918 -SHAKE stats (type/ave/delta) on step 485000 - 2 1.08999 2.15592e-06 - 4 0.94499 0 - 5 0.999991 1.05956e-05 - 6 109.47 0.00100066 ----------------- Step 485000 ----- CPU = 1357.1931 (sec) ---------------- -TotEng = -3386.5290 KinEng = 629.8329 Temp = 290.7741 -PotEng = -4016.3619 E_bond = 0.1154 E_angle = 2.0541 -E_dihed = 0.5722 E_impro = 0.0000 E_vdwl = 769.2471 -E_coul = 14698.5023 E_long = -19486.8530 Press = -89.0521 -Volume = 11099.6251 -SHAKE stats (type/ave/delta) on step 490000 - 2 1.08995 3.78129e-06 - 4 0.944953 0 - 5 0.999952 1.10282e-05 - 6 109.47 0.00148423 ----------------- Step 490000 ----- CPU = 1371.1246 (sec) ---------------- -TotEng = -3364.0105 KinEng = 654.0601 Temp = 301.9591 -PotEng = -4018.0706 E_bond = 0.9178 E_angle = 3.8728 -E_dihed = 0.1365 E_impro = 0.0000 E_vdwl = 765.2406 -E_coul = 14696.4763 E_long = -19484.7145 Press = 428.4948 -Volume = 10752.6694 -SHAKE stats (type/ave/delta) on step 495000 - 2 1.09003 6.54596e-07 - 4 0.945028 0 - 5 1.00003 4.6629e-06 - 6 109.47 0.000474194 ----------------- Step 495000 ----- CPU = 1386.2327 (sec) ---------------- -TotEng = -3449.2554 KinEng = 630.0658 Temp = 290.8817 -PotEng = -4079.3212 E_bond = 0.2459 E_angle = 5.3448 -E_dihed = 0.0547 E_impro = 0.0000 E_vdwl = 816.0602 -E_coul = 14585.3125 E_long = -19486.3392 Press = 366.9972 -Volume = 11064.4408 -SHAKE stats (type/ave/delta) on step 500000 - 2 1.08988 4.58687e-06 - 4 0.944896 0 - 5 0.999892 1.17065e-05 - 6 109.47 0.0013242 ----------------- Step 500000 ----- CPU = 1400.9796 (sec) ---------------- -TotEng = -3329.0004 KinEng = 661.5397 Temp = 305.4122 -PotEng = -3990.5400 E_bond = 0.0800 E_angle = 5.8087 -E_dihed = 0.8248 E_impro = 0.0000 E_vdwl = 722.9975 -E_coul = 14761.4117 E_long = -19481.6627 Press = -505.9368 -Volume = 10907.2259 -SHAKE stats (type/ave/delta) on step 505000 - 2 1.09002 4.20213e-06 - 4 0.945011 0 - 5 1.00002 1.56693e-05 - 6 109.47 0.00147248 ----------------- Step 505000 ----- CPU = 1414.6670 (sec) ---------------- -TotEng = -3408.3154 KinEng = 632.5363 Temp = 292.0222 -PotEng = -4040.8517 E_bond = 1.0854 E_angle = 2.5916 -E_dihed = 0.3284 E_impro = 0.0000 E_vdwl = 728.0241 -E_coul = 14711.1076 E_long = -19483.9889 Press = -865.5307 -Volume = 11092.1373 -SHAKE stats (type/ave/delta) on step 510000 - 2 1.09003 1.4179e-06 - 4 0.945022 0 - 5 1.00003 7.91751e-06 - 6 109.47 0.00066732 ----------------- Step 510000 ----- CPU = 1427.8025 (sec) ---------------- -TotEng = -3358.8182 KinEng = 664.7660 Temp = 306.9017 -PotEng = -4023.5842 E_bond = 0.3706 E_angle = 3.2936 -E_dihed = 0.9598 E_impro = 0.0000 E_vdwl = 730.6253 -E_coul = 14725.6923 E_long = -19484.5258 Press = -657.4969 -Volume = 10924.3126 -SHAKE stats (type/ave/delta) on step 515000 - 2 1.09003 6.39501e-07 - 4 0.945028 0 - 5 1.00003 4.87688e-06 - 6 109.47 0.000435139 ----------------- Step 515000 ----- CPU = 1440.5625 (sec) ---------------- -TotEng = -3421.4987 KinEng = 662.9380 Temp = 306.0578 -PotEng = -4084.4367 E_bond = 0.6960 E_angle = 2.7191 -E_dihed = 0.8142 E_impro = 0.0000 E_vdwl = 793.3884 -E_coul = 14603.0783 E_long = -19485.1328 Press = -74.6317 -Volume = 11077.3375 -SHAKE stats (type/ave/delta) on step 520000 - 2 1.08999 3.41592e-07 - 4 0.944994 0 - 5 0.999994 3.43631e-06 - 6 109.47 0.000416382 ----------------- Step 520000 ----- CPU = 1453.8469 (sec) ---------------- -TotEng = -3350.0753 KinEng = 639.8264 Temp = 295.3879 -PotEng = -3989.9017 E_bond = 0.0796 E_angle = 3.1087 -E_dihed = 1.0931 E_impro = 0.0000 E_vdwl = 785.2019 -E_coul = 14704.3983 E_long = -19483.7834 Press = 576.4971 -Volume = 10967.4981 -SHAKE stats (type/ave/delta) on step 525000 - 2 1.09002 2.42649e-06 - 4 0.945019 0 - 5 1.00002 7.59392e-06 - 6 109.47 0.000498934 ----------------- Step 525000 ----- CPU = 1466.5732 (sec) ---------------- -TotEng = -3370.3845 KinEng = 613.4443 Temp = 283.2081 -PotEng = -3983.8288 E_bond = 0.6725 E_angle = 3.7511 -E_dihed = 0.1444 E_impro = 0.0000 E_vdwl = 711.4449 -E_coul = 14783.3197 E_long = -19483.1613 Press = -989.7666 -Volume = 11060.2102 -SHAKE stats (type/ave/delta) on step 530000 - 2 1.08998 1.40065e-06 - 4 0.944978 0 - 5 0.999978 5.04302e-06 - 6 109.47 0.000551456 ----------------- Step 530000 ----- CPU = 1480.7451 (sec) ---------------- -TotEng = -3369.2270 KinEng = 646.8109 Temp = 298.6124 -PotEng = -4016.0379 E_bond = 1.1894 E_angle = 4.2705 -E_dihed = 1.5625 E_impro = 0.0000 E_vdwl = 765.5043 -E_coul = 14692.7688 E_long = -19481.3334 Press = 46.7969 -Volume = 11092.5999 -SHAKE stats (type/ave/delta) on step 535000 - 2 1.08991 1.13326e-06 - 4 0.944926 3.21965e-15 - 5 0.999922 8.16542e-06 - 6 109.47 0.000831187 ----------------- Step 535000 ----- CPU = 1495.3247 (sec) ---------------- -TotEng = -3341.4594 KinEng = 664.5433 Temp = 306.7989 -PotEng = -4006.0027 E_bond = 0.2696 E_angle = 4.0641 -E_dihed = 0.4841 E_impro = 0.0000 E_vdwl = 759.7161 -E_coul = 14712.4263 E_long = -19482.9629 Press = 1092.5955 -Volume = 10381.4334 -SHAKE stats (type/ave/delta) on step 540000 - 2 1.09007 6.7185e-07 - 4 0.945061 0 - 5 1.00007 4.93983e-06 - 6 109.47 0.000473087 ----------------- Step 540000 ----- CPU = 1509.9048 (sec) ---------------- -TotEng = -3363.2429 KinEng = 665.7130 Temp = 307.3389 -PotEng = -4028.9560 E_bond = 0.2242 E_angle = 3.0027 -E_dihed = 0.2429 E_impro = 0.0000 E_vdwl = 812.1895 -E_coul = 14639.8103 E_long = -19484.4255 Press = 978.2657 -Volume = 10869.7669 -SHAKE stats (type/ave/delta) on step 545000 - 2 1.09012 1.05865e-06 - 4 0.9451 0 - 5 1.00011 6.15725e-06 - 6 109.47 0.00048702 ----------------- Step 545000 ----- CPU = 1525.1901 (sec) ---------------- -TotEng = -3359.0077 KinEng = 659.3130 Temp = 304.3842 -PotEng = -4018.3207 E_bond = 0.4570 E_angle = 1.7205 -E_dihed = 0.3621 E_impro = 0.0000 E_vdwl = 775.0599 -E_coul = 14686.7065 E_long = -19482.6268 Press = 310.0552 -Volume = 10934.3629 -SHAKE stats (type/ave/delta) on step 550000 - 2 1.08995 7.81043e-07 - 4 0.944961 0 - 5 0.999959 5.79338e-06 - 6 109.47 0.000520667 ----------------- Step 550000 ----- CPU = 1540.1989 (sec) ---------------- -TotEng = -3373.7469 KinEng = 622.2561 Temp = 287.2762 -PotEng = -3996.0030 E_bond = 0.5829 E_angle = 4.9636 -E_dihed = 0.3473 E_impro = 0.0000 E_vdwl = 742.6572 -E_coul = 14739.4896 E_long = -19484.0435 Press = 211.7449 -Volume = 10664.4260 -SHAKE stats (type/ave/delta) on step 555000 - 2 1.09001 6.44592e-07 - 4 0.945009 1.11022e-16 - 5 1.00001 4.2585e-06 - 6 109.47 0.00036835 ----------------- Step 555000 ----- CPU = 1554.9119 (sec) ---------------- -TotEng = -3396.8825 KinEng = 640.6325 Temp = 295.7600 -PotEng = -4037.5150 E_bond = 0.2470 E_angle = 6.4307 -E_dihed = 0.4570 E_impro = 0.0000 E_vdwl = 780.0019 -E_coul = 14659.0786 E_long = -19483.7302 Press = 295.1818 -Volume = 10828.3029 -SHAKE stats (type/ave/delta) on step 560000 - 2 1.09009 3.93502e-06 - 4 0.945078 0 - 5 1.00008 9.15124e-06 - 6 109.47 0.000997391 ----------------- Step 560000 ----- CPU = 1569.6688 (sec) ---------------- -TotEng = -3404.9551 KinEng = 623.5795 Temp = 287.8872 -PotEng = -4028.5346 E_bond = 2.4271 E_angle = 4.2522 -E_dihed = 0.5309 E_impro = 0.0000 E_vdwl = 763.3207 -E_coul = 14686.8035 E_long = -19485.8691 Press = -167.5602 -Volume = 10865.9042 -SHAKE stats (type/ave/delta) on step 565000 - 2 1.08998 1.1156e-06 - 4 0.94498 0 - 5 0.999979 7.09335e-06 - 6 109.47 0.000528749 ----------------- Step 565000 ----- CPU = 1584.9716 (sec) ---------------- -TotEng = -3338.2913 KinEng = 695.6389 Temp = 321.1547 -PotEng = -4033.9302 E_bond = 0.7454 E_angle = 5.1019 -E_dihed = 0.5260 E_impro = 0.0000 E_vdwl = 759.5306 -E_coul = 14682.2036 E_long = -19482.0377 Press = -388.5212 -Volume = 10991.6583 -SHAKE stats (type/ave/delta) on step 570000 - 2 1.09002 9.33728e-07 - 4 0.945015 0 - 5 1.00002 5.86954e-06 - 6 109.47 0.000551222 ----------------- Step 570000 ----- CPU = 1599.2455 (sec) ---------------- -TotEng = -3380.5585 KinEng = 620.1578 Temp = 286.3074 -PotEng = -4000.7162 E_bond = 1.0075 E_angle = 3.4105 -E_dihed = 0.2241 E_impro = 0.0000 E_vdwl = 816.9669 -E_coul = 14663.1478 E_long = -19485.4729 Press = 986.1757 -Volume = 10946.2333 -SHAKE stats (type/ave/delta) on step 575000 - 2 1.09004 1.33507e-06 - 4 0.945031 0 - 5 1.00003 4.16172e-06 - 6 109.47 0.000469585 ----------------- Step 575000 ----- CPU = 1613.7225 (sec) ---------------- -TotEng = -3352.8701 KinEng = 645.2760 Temp = 297.9037 -PotEng = -3998.1461 E_bond = 1.4064 E_angle = 4.0970 -E_dihed = 0.2369 E_impro = 0.0000 E_vdwl = 753.9746 -E_coul = 14726.4464 E_long = -19484.3074 Press = -261.4647 -Volume = 10984.4832 -SHAKE stats (type/ave/delta) on step 580000 - 2 1.08998 5.49161e-07 - 4 0.944981 0 - 5 0.999981 5.00505e-06 - 6 109.47 0.000402635 ----------------- Step 580000 ----- CPU = 1628.0414 (sec) ---------------- -TotEng = -3374.4110 KinEng = 647.5820 Temp = 298.9684 -PotEng = -4021.9930 E_bond = 0.4768 E_angle = 5.2314 -E_dihed = 0.2152 E_impro = 0.0000 E_vdwl = 753.4240 -E_coul = 14698.7940 E_long = -19480.1344 Press = -186.5999 -Volume = 11002.0149 -SHAKE stats (type/ave/delta) on step 585000 - 2 1.09001 8.01769e-06 - 4 0.945005 1.88738e-15 - 5 1.00001 1.53693e-05 - 6 109.47 0.000877167 ----------------- Step 585000 ----- CPU = 1642.2265 (sec) ---------------- -TotEng = -3341.7246 KinEng = 668.8581 Temp = 308.7909 -PotEng = -4010.5826 E_bond = 0.2466 E_angle = 4.4982 -E_dihed = 0.3733 E_impro = 0.0000 E_vdwl = 748.9142 -E_coul = 14719.5989 E_long = -19484.2137 Press = -12.6024 -Volume = 10777.1132 -SHAKE stats (type/ave/delta) on step 590000 - 2 1.09003 3.72121e-06 - 4 0.945029 0 - 5 1.00003 1.11731e-05 - 6 109.47 0.000898557 ----------------- Step 590000 ----- CPU = 1656.7461 (sec) ---------------- -TotEng = -3369.3952 KinEng = 699.2040 Temp = 322.8006 -PotEng = -4068.5993 E_bond = 0.3757 E_angle = 2.8187 -E_dihed = 0.1841 E_impro = 0.0000 E_vdwl = 770.4363 -E_coul = 14642.6242 E_long = -19485.0383 Press = -192.3486 -Volume = 10811.6381 -SHAKE stats (type/ave/delta) on step 595000 - 2 1.08997 1.11394e-06 - 4 0.944975 0 - 5 0.999975 5.66003e-06 - 6 109.47 0.000453655 ----------------- Step 595000 ----- CPU = 1671.6181 (sec) ---------------- -TotEng = -3347.6369 KinEng = 639.2395 Temp = 295.1169 -PotEng = -3986.8764 E_bond = 0.8327 E_angle = 4.3575 -E_dihed = 0.4160 E_impro = 0.0000 E_vdwl = 740.7739 -E_coul = 14749.5832 E_long = -19482.8397 Press = -452.1435 -Volume = 11072.6701 -SHAKE stats (type/ave/delta) on step 600000 - 2 1.09004 1.39608e-06 - 4 0.945037 1.77636e-15 - 5 1.00004 5.60639e-06 - 6 109.47 0.000486429 ----------------- Step 600000 ----- CPU = 1685.8919 (sec) ---------------- -TotEng = -3323.8105 KinEng = 668.0938 Temp = 308.4380 -PotEng = -3991.9043 E_bond = 0.2387 E_angle = 6.5810 -E_dihed = 0.3445 E_impro = 0.0000 E_vdwl = 791.0848 -E_coul = 14692.3071 E_long = -19482.4603 Press = 1050.6514 -Volume = 10805.4320 -SHAKE stats (type/ave/delta) on step 605000 - 2 1.09 2.92801e-06 - 4 0.944995 0 - 5 0.999996 7.18194e-06 - 6 109.47 0.000723922 ----------------- Step 605000 ----- CPU = 1700.1575 (sec) ---------------- -TotEng = -3365.2064 KinEng = 652.2402 Temp = 301.1189 -PotEng = -4017.4466 E_bond = 2.8500 E_angle = 3.9225 -E_dihed = 0.2174 E_impro = 0.0000 E_vdwl = 772.3933 -E_coul = 14687.3620 E_long = -19484.1917 Press = 401.0309 -Volume = 11099.2744 -SHAKE stats (type/ave/delta) on step 610000 - 2 1.08996 4.21823e-06 - 4 0.944964 0 - 5 0.999962 6.9246e-06 - 6 109.47 0.000761401 ----------------- Step 610000 ----- CPU = 1714.9334 (sec) ---------------- -TotEng = -3330.6556 KinEng = 678.0181 Temp = 313.0198 -PotEng = -4008.6737 E_bond = 0.9275 E_angle = 6.2207 -E_dihed = 0.1895 E_impro = 0.0000 E_vdwl = 785.3228 -E_coul = 14680.2668 E_long = -19481.6010 Press = 766.5653 -Volume = 10767.0145 -SHAKE stats (type/ave/delta) on step 615000 - 2 1.09005 1.93402e-06 - 4 0.945039 0 - 5 1.00004 1.01124e-05 - 6 109.47 0.000835365 ----------------- Step 615000 ----- CPU = 1729.6924 (sec) ---------------- -TotEng = -3415.8157 KinEng = 636.4685 Temp = 293.8376 -PotEng = -4052.2842 E_bond = 1.5508 E_angle = 6.6163 -E_dihed = 0.9451 E_impro = 0.0000 E_vdwl = 788.0371 -E_coul = 14635.3033 E_long = -19484.7367 Press = 527.0374 -Volume = 10770.0871 -SHAKE stats (type/ave/delta) on step 620000 - 2 1.09011 6.23026e-06 - 4 0.9451 0 - 5 1.00011 1.39613e-05 - 6 109.47 0.00138242 ----------------- Step 620000 ----- CPU = 1743.3932 (sec) ---------------- -TotEng = -3396.0228 KinEng = 651.5846 Temp = 300.8162 -PotEng = -4047.6074 E_bond = 0.9723 E_angle = 7.7036 -E_dihed = 0.6822 E_impro = 0.0000 E_vdwl = 737.5608 -E_coul = 14690.5405 E_long = -19485.0668 Press = -1025.2824 -Volume = 11024.6138 -SHAKE stats (type/ave/delta) on step 625000 - 2 1.09007 5.70647e-06 - 4 0.945064 0 - 5 1.00007 6.93319e-06 - 6 109.47 0.000678979 ----------------- Step 625000 ----- CPU = 1757.5020 (sec) ---------------- -TotEng = -3415.3368 KinEng = 641.5441 Temp = 296.1808 -PotEng = -4056.8809 E_bond = 0.0091 E_angle = 5.5861 -E_dihed = 1.5100 E_impro = 0.0000 E_vdwl = 725.1935 -E_coul = 14695.2087 E_long = -19484.3884 Press = -1171.3587 -Volume = 11000.7362 -SHAKE stats (type/ave/delta) on step 630000 - 2 1.09003 2.16043e-06 - 4 0.945027 0 - 5 1.00003 6.06952e-06 - 6 109.47 0.000575785 ----------------- Step 630000 ----- CPU = 1770.5342 (sec) ---------------- -TotEng = -3426.3793 KinEng = 657.9213 Temp = 303.7417 -PotEng = -4084.3006 E_bond = 0.0875 E_angle = 5.0029 -E_dihed = 0.2823 E_impro = 0.0000 E_vdwl = 781.6958 -E_coul = 14612.8848 E_long = -19484.2539 Press = -814.6387 -Volume = 11324.7769 -SHAKE stats (type/ave/delta) on step 635000 - 2 1.09014 1.96276e-07 - 4 0.945122 0 - 5 1.00013 5.74063e-06 - 6 109.47 0.000414893 ----------------- Step 635000 ----- CPU = 1784.1400 (sec) ---------------- -TotEng = -3429.9888 KinEng = 639.1381 Temp = 295.0701 -PotEng = -4069.1269 E_bond = 0.4323 E_angle = 5.8549 -E_dihed = 1.4838 E_impro = 0.0000 E_vdwl = 769.9967 -E_coul = 14636.1447 E_long = -19483.0392 Press = -57.6115 -Volume = 10749.5135 -SHAKE stats (type/ave/delta) on step 640000 - 2 1.08996 1.78661e-06 - 4 0.944968 0 - 5 0.999967 5.74429e-06 - 6 109.47 0.00063483 ----------------- Step 640000 ----- CPU = 1797.8729 (sec) ---------------- -TotEng = -3379.0598 KinEng = 646.1029 Temp = 298.2855 -PotEng = -4025.1627 E_bond = 0.1057 E_angle = 5.0802 -E_dihed = 0.6866 E_impro = 0.0000 E_vdwl = 774.0216 -E_coul = 14680.3515 E_long = -19485.4083 Press = 42.9618 -Volume = 11020.1067 -SHAKE stats (type/ave/delta) on step 645000 - 2 1.09004 9.38881e-07 - 4 0.945032 0 - 5 1.00003 6.79673e-06 - 6 109.47 0.000491753 ----------------- Step 645000 ----- CPU = 1811.3353 (sec) ---------------- -TotEng = -3337.4486 KinEng = 646.5891 Temp = 298.5100 -PotEng = -3984.0377 E_bond = 0.6837 E_angle = 4.1829 -E_dihed = 2.3373 E_impro = 0.0000 E_vdwl = 769.6854 -E_coul = 14724.0496 E_long = -19484.9765 Press = 550.1005 -Volume = 10807.7081 -SHAKE stats (type/ave/delta) on step 650000 - 2 1.08982 1.24286e-06 - 4 0.944848 0 - 5 0.99984 1.29401e-05 - 6 109.47 0.00102304 ----------------- Step 650000 ----- CPU = 1824.9110 (sec) ---------------- -TotEng = -3338.6244 KinEng = 670.5735 Temp = 309.5828 -PotEng = -4009.1979 E_bond = 0.0430 E_angle = 4.0777 -E_dihed = 0.1123 E_impro = 0.0000 E_vdwl = 733.9241 -E_coul = 14736.9312 E_long = -19484.2862 Press = -566.8324 -Volume = 10979.7486 -SHAKE stats (type/ave/delta) on step 655000 - 2 1.09019 8.00035e-07 - 4 0.945164 0 - 5 1.00017 4.17183e-06 - 6 109.47 0.000501255 ----------------- Step 655000 ----- CPU = 1839.9271 (sec) ---------------- -TotEng = -3340.4378 KinEng = 676.1842 Temp = 312.1731 -PotEng = -4016.6220 E_bond = 0.0799 E_angle = 1.4636 -E_dihed = 0.2775 E_impro = 0.0000 E_vdwl = 730.3116 -E_coul = 14737.2957 E_long = -19486.0502 Press = -689.0841 -Volume = 11111.8886 -SHAKE stats (type/ave/delta) on step 660000 - 2 1.09002 5.21611e-07 - 4 0.945018 0 - 5 1.00002 4.29467e-06 - 6 109.47 0.000356049 ----------------- Step 660000 ----- CPU = 1854.6982 (sec) ---------------- -TotEng = -3330.8598 KinEng = 688.0591 Temp = 317.6554 -PotEng = -4018.9189 E_bond = 0.1588 E_angle = 2.4005 -E_dihed = 0.7369 E_impro = 0.0000 E_vdwl = 779.5975 -E_coul = 14684.4778 E_long = -19486.2903 Press = 429.1985 -Volume = 10932.2984 -SHAKE stats (type/ave/delta) on step 665000 - 2 1.09008 5.66757e-06 - 4 0.945068 0 - 5 1.00007 1.54051e-05 - 6 109.47 0.00095461 ----------------- Step 665000 ----- CPU = 1869.1014 (sec) ---------------- -TotEng = -3324.2085 KinEng = 668.7471 Temp = 308.7396 -PotEng = -3992.9556 E_bond = 0.5034 E_angle = 2.3867 -E_dihed = 1.1916 E_impro = 0.0000 E_vdwl = 752.8741 -E_coul = 14734.4076 E_long = -19484.3189 Press = 192.5312 -Volume = 10912.7906 -SHAKE stats (type/ave/delta) on step 670000 - 2 1.09008 1.50038e-07 - 4 0.945072 0 - 5 1.00008 3.40696e-06 - 6 109.47 0.000384626 ----------------- Step 670000 ----- CPU = 1883.5666 (sec) ---------------- -TotEng = -3356.5837 KinEng = 639.4241 Temp = 295.2021 -PotEng = -3996.0077 E_bond = 0.1900 E_angle = 2.4690 -E_dihed = 0.2703 E_impro = 0.0000 E_vdwl = 747.6433 -E_coul = 14737.2179 E_long = -19483.7983 Press = 15.4925 -Volume = 10967.0412 -SHAKE stats (type/ave/delta) on step 675000 - 2 1.0899 1.66367e-07 - 4 0.944911 0 - 5 0.999906 4.10066e-06 - 6 109.47 0.00042132 ----------------- Step 675000 ----- CPU = 1897.9511 (sec) ---------------- -TotEng = -3423.9882 KinEng = 675.1957 Temp = 311.7168 -PotEng = -4099.1839 E_bond = 0.6182 E_angle = 6.1560 -E_dihed = 1.4043 E_impro = 0.0000 E_vdwl = 793.0696 -E_coul = 14583.1459 E_long = -19483.5779 Press = 11.7747 -Volume = 10819.8726 -SHAKE stats (type/ave/delta) on step 680000 - 2 1.08984 3.4547e-06 - 4 0.94486 0 - 5 0.999853 7.05809e-06 - 6 109.47 0.000640519 ----------------- Step 680000 ----- CPU = 1912.1292 (sec) ---------------- -TotEng = -3382.0324 KinEng = 648.9096 Temp = 299.5813 -PotEng = -4030.9421 E_bond = 0.0912 E_angle = 3.5418 -E_dihed = 0.3152 E_impro = 0.0000 E_vdwl = 773.0556 -E_coul = 14677.9591 E_long = -19485.9049 Press = 525.0382 -Volume = 10752.2642 -SHAKE stats (type/ave/delta) on step 685000 - 2 1.08989 3.54247e-06 - 4 0.944909 1.77636e-15 - 5 0.999902 1.45438e-05 - 6 109.47 0.00116311 ----------------- Step 685000 ----- CPU = 1927.2333 (sec) ---------------- -TotEng = -3325.2091 KinEng = 692.5700 Temp = 319.7379 -PotEng = -4017.7790 E_bond = 0.9224 E_angle = 4.0923 -E_dihed = 0.2925 E_impro = 0.0000 E_vdwl = 773.8885 -E_coul = 14687.1639 E_long = -19484.1386 Press = 321.9600 -Volume = 11127.5323 -SHAKE stats (type/ave/delta) on step 690000 - 2 1.08992 6.33978e-07 - 4 0.944934 0 - 5 0.999931 5.49494e-06 - 6 109.47 0.000491455 ----------------- Step 690000 ----- CPU = 1941.4091 (sec) ---------------- -TotEng = -3349.8030 KinEng = 656.7020 Temp = 303.1788 -PotEng = -4006.5050 E_bond = 0.7664 E_angle = 5.4918 -E_dihed = 1.0823 E_impro = 0.0000 E_vdwl = 763.2978 -E_coul = 14704.8943 E_long = -19482.0375 Press = -57.9033 -Volume = 11130.0184 -SHAKE stats (type/ave/delta) on step 695000 - 2 1.08981 3.60803e-06 - 4 0.944831 0 - 5 0.999822 5.78888e-06 - 6 109.47 0.000533381 ----------------- Step 695000 ----- CPU = 1955.3336 (sec) ---------------- -TotEng = -3365.2736 KinEng = 666.2094 Temp = 307.5680 -PotEng = -4031.4830 E_bond = 0.0686 E_angle = 2.1903 -E_dihed = 0.1142 E_impro = 0.0000 E_vdwl = 749.4699 -E_coul = 14700.4949 E_long = -19483.8210 Press = -195.5241 -Volume = 10912.5905 -SHAKE stats (type/ave/delta) on step 700000 - 2 1.08997 4.99113e-07 - 4 0.944975 0 - 5 0.999975 4.14299e-06 - 6 109.47 0.000380162 ----------------- Step 700000 ----- CPU = 1969.5038 (sec) ---------------- -TotEng = -3314.3115 KinEng = 681.6142 Temp = 314.6800 -PotEng = -3995.9257 E_bond = 0.4610 E_angle = 1.4682 -E_dihed = 0.0500 E_impro = 0.0000 E_vdwl = 746.7997 -E_coul = 14739.2287 E_long = -19483.9333 Press = 276.3115 -Volume = 10868.6164 -SHAKE stats (type/ave/delta) on step 705000 - 2 1.09004 3.59835e-06 - 4 0.945034 0 - 5 1.00004 8.90415e-06 - 6 109.47 0.000791423 ----------------- Step 705000 ----- CPU = 1984.2620 (sec) ---------------- -TotEng = -3323.5165 KinEng = 649.7522 Temp = 299.9703 -PotEng = -3973.2687 E_bond = 1.0326 E_angle = 5.2766 -E_dihed = 0.9114 E_impro = 0.0000 E_vdwl = 680.7514 -E_coul = 14823.7679 E_long = -19485.0085 Press = -1407.5465 -Volume = 11032.3210 -SHAKE stats (type/ave/delta) on step 710000 - 2 1.08992 5.95306e-08 - 4 0.944926 0 - 5 0.999923 4.20571e-06 - 6 109.47 0.000385732 ----------------- Step 710000 ----- CPU = 1999.1487 (sec) ---------------- -TotEng = -3364.7662 KinEng = 637.6770 Temp = 294.3955 -PotEng = -4002.4431 E_bond = 0.7630 E_angle = 1.6166 -E_dihed = 0.1803 E_impro = 0.0000 E_vdwl = 784.6639 -E_coul = 14696.0254 E_long = -19485.6922 Press = 350.3979 -Volume = 11110.2425 -SHAKE stats (type/ave/delta) on step 715000 - 2 1.09017 2.65019e-06 - 4 0.945144 0 - 5 1.00015 4.76132e-06 - 6 109.47 0.000509562 ----------------- Step 715000 ----- CPU = 2013.8236 (sec) ---------------- -TotEng = -3364.2952 KinEng = 661.5848 Temp = 305.4330 -PotEng = -4025.8799 E_bond = 0.4924 E_angle = 3.0287 -E_dihed = 0.1138 E_impro = 0.0000 E_vdwl = 802.6953 -E_coul = 14651.5957 E_long = -19483.8058 Press = 1280.3310 -Volume = 10646.0306 -SHAKE stats (type/ave/delta) on step 720000 - 2 1.08983 5.06007e-06 - 4 0.944855 0 - 5 0.999848 8.70991e-06 - 6 109.47 0.00111461 ----------------- Step 720000 ----- CPU = 2027.7968 (sec) ---------------- -TotEng = -3354.5297 KinEng = 669.8831 Temp = 309.2641 -PotEng = -4024.4128 E_bond = 0.5309 E_angle = 3.1914 -E_dihed = 0.6236 E_impro = 0.0000 E_vdwl = 778.7257 -E_coul = 14677.3757 E_long = -19484.8601 Press = 110.8107 -Volume = 11014.9881 -SHAKE stats (type/ave/delta) on step 725000 - 2 1.09002 1.67207e-06 + 2 1.09002 3.41802e-06 4 0.945021 0 - 5 1.00002 6.30534e-06 - 6 109.47 0.00061836 ----------------- Step 725000 ----- CPU = 2042.5730 (sec) ---------------- -TotEng = -3340.5556 KinEng = 678.1137 Temp = 313.0639 -PotEng = -4018.6693 E_bond = 0.0774 E_angle = 3.7826 -E_dihed = 1.0463 E_impro = 0.0000 E_vdwl = 746.7510 -E_coul = 14714.8674 E_long = -19485.1940 Press = -352.8915 -Volume = 10977.2759 -SHAKE stats (type/ave/delta) on step 730000 - 2 1.09004 2.49739e-06 - 4 0.945036 0 - 5 1.00004 6.92086e-06 - 6 109.47 0.000613237 ----------------- Step 730000 ----- CPU = 2057.0894 (sec) ---------------- -TotEng = -3362.7162 KinEng = 654.7612 Temp = 302.2828 -PotEng = -4017.4774 E_bond = 0.7352 E_angle = 4.2569 -E_dihed = 1.6873 E_impro = 0.0000 E_vdwl = 817.5948 -E_coul = 14643.3532 E_long = -19485.1048 Press = 710.5493 -Volume = 11121.5676 -SHAKE stats (type/ave/delta) on step 735000 - 2 1.08992 3.21205e-07 - 4 0.944929 0 - 5 0.999926 4.80178e-06 - 6 109.47 0.000422471 ----------------- Step 735000 ----- CPU = 2071.3590 (sec) ---------------- -TotEng = -3375.9540 KinEng = 636.7914 Temp = 293.9867 -PotEng = -4012.7454 E_bond = 1.4741 E_angle = 5.8489 -E_dihed = 1.1169 E_impro = 0.0000 E_vdwl = 725.4818 -E_coul = 14737.9388 E_long = -19484.6060 Press = -432.3902 -Volume = 10906.4065 -SHAKE stats (type/ave/delta) on step 740000 - 2 1.09002 5.54356e-07 - 4 0.945017 0 - 5 1.00002 5.01279e-06 - 6 109.47 0.000423854 ----------------- Step 740000 ----- CPU = 2086.1100 (sec) ---------------- -TotEng = -3331.5597 KinEng = 646.3535 Temp = 298.4012 -PotEng = -3977.9133 E_bond = 0.3932 E_angle = 4.2238 -E_dihed = 0.0831 E_impro = 0.0000 E_vdwl = 698.9705 -E_coul = 14798.8993 E_long = -19480.4830 Press = -1213.0200 -Volume = 11200.1792 -SHAKE stats (type/ave/delta) on step 745000 - 2 1.09005 8.06734e-07 - 4 0.945042 0 - 5 1.00005 4.08558e-06 - 6 109.47 0.000483985 ----------------- Step 745000 ----- CPU = 2101.3129 (sec) ---------------- -TotEng = -3356.4365 KinEng = 660.3879 Temp = 304.8805 -PotEng = -4016.8244 E_bond = 0.0142 E_angle = 3.8701 -E_dihed = 0.2434 E_impro = 0.0000 E_vdwl = 745.0097 -E_coul = 14720.1137 E_long = -19486.0755 Press = -374.8995 -Volume = 10883.7978 -SHAKE stats (type/ave/delta) on step 750000 - 2 1.08992 1.33927e-06 - 4 0.944932 0 - 5 0.999929 7.80035e-06 - 6 109.47 0.000679757 ----------------- Step 750000 ----- CPU = 2115.5553 (sec) ---------------- -TotEng = -3406.6318 KinEng = 658.1992 Temp = 303.8700 -PotEng = -4064.8310 E_bond = 0.3887 E_angle = 4.3609 -E_dihed = 0.1331 E_impro = 0.0000 E_vdwl = 724.3507 -E_coul = 14691.1213 E_long = -19485.1857 Press = -1233.1246 -Volume = 11046.0282 -SHAKE stats (type/ave/delta) on step 755000 - 2 1.0899 1.02444e-06 - 4 0.944914 0 - 5 0.999911 6.93694e-06 - 6 109.47 0.000546393 ----------------- Step 755000 ----- CPU = 2129.5645 (sec) ---------------- -TotEng = -3305.7701 KinEng = 674.7983 Temp = 311.5333 -PotEng = -3980.5684 E_bond = 1.5948 E_angle = 4.2719 -E_dihed = 0.1672 E_impro = 0.0000 E_vdwl = 760.6787 -E_coul = 14737.9890 E_long = -19485.2698 Press = 394.7430 -Volume = 10972.3263 -SHAKE stats (type/ave/delta) on step 760000 - 2 1.09003 1.38922e-06 - 4 0.945028 0 - 5 1.00003 8.28845e-06 - 6 109.47 0.000605372 ----------------- Step 760000 ----- CPU = 2142.8283 (sec) ---------------- -TotEng = -3372.0893 KinEng = 641.7223 Temp = 296.2631 -PotEng = -4013.8117 E_bond = 1.6931 E_angle = 1.0754 -E_dihed = 1.3002 E_impro = 0.0000 E_vdwl = 734.3569 -E_coul = 14731.1310 E_long = -19483.3681 Press = -734.2443 -Volume = 11135.3757 -SHAKE stats (type/ave/delta) on step 765000 - 2 1.08997 3.68392e-07 - 4 0.944974 0 - 5 0.999974 4.30167e-06 - 6 109.47 0.000449622 ----------------- Step 765000 ----- CPU = 2155.7195 (sec) ---------------- -TotEng = -3350.8164 KinEng = 655.2226 Temp = 302.4958 -PotEng = -4006.0390 E_bond = 0.7021 E_angle = 3.8007 -E_dihed = 0.0785 E_impro = 0.0000 E_vdwl = 741.5723 -E_coul = 14730.2289 E_long = -19482.4215 Press = -212.3383 -Volume = 10898.0451 -SHAKE stats (type/ave/delta) on step 770000 - 2 1.08992 5.5113e-07 - 4 0.944932 0 - 5 0.999928 8.49535e-06 - 6 109.47 0.000728548 ----------------- Step 770000 ----- CPU = 2168.9451 (sec) ---------------- -TotEng = -3404.6644 KinEng = 663.1412 Temp = 306.1515 -PotEng = -4067.8055 E_bond = 0.4980 E_angle = 1.8294 -E_dihed = 0.4610 E_impro = 0.0000 E_vdwl = 854.9214 -E_coul = 14557.6745 E_long = -19483.1899 Press = 1572.4752 -Volume = 10766.4626 -SHAKE stats (type/ave/delta) on step 775000 - 2 1.08985 4.48507e-06 - 4 0.944866 0 - 5 0.99986 8.19905e-06 - 6 109.47 0.00090855 ----------------- Step 775000 ----- CPU = 2182.2563 (sec) ---------------- -TotEng = -3341.7051 KinEng = 660.4446 Temp = 304.9066 -PotEng = -4002.1498 E_bond = 0.2246 E_angle = 1.5810 -E_dihed = 0.4906 E_impro = 0.0000 E_vdwl = 727.1610 -E_coul = 14753.6843 E_long = -19485.2913 Press = -325.4623 -Volume = 10814.9148 -SHAKE stats (type/ave/delta) on step 780000 - 2 1.08985 8.09403e-07 - 4 0.944874 0 - 5 0.999868 5.69081e-06 - 6 109.47 0.000409383 ----------------- Step 780000 ----- CPU = 2196.2021 (sec) ---------------- -TotEng = -3361.6678 KinEng = 657.1784 Temp = 303.3987 -PotEng = -4018.8462 E_bond = 0.0931 E_angle = 2.6450 -E_dihed = 0.8267 E_impro = 0.0000 E_vdwl = 750.8341 -E_coul = 14711.4438 E_long = -19484.6889 Press = -347.0339 -Volume = 10952.7846 -SHAKE stats (type/ave/delta) on step 785000 - 2 1.09006 2.6017e-06 - 4 0.94505 0 - 5 1.00005 7.46719e-06 - 6 109.47 0.00054446 ----------------- Step 785000 ----- CPU = 2210.0317 (sec) ---------------- -TotEng = -3365.1961 KinEng = 649.5410 Temp = 299.8727 -PotEng = -4014.7371 E_bond = 0.5360 E_angle = 3.1598 -E_dihed = 1.6374 E_impro = 0.0000 E_vdwl = 710.7025 -E_coul = 14750.4453 E_long = -19481.2181 Press = -1152.0022 -Volume = 11123.0462 -SHAKE stats (type/ave/delta) on step 790000 - 2 1.08995 1.73067e-06 - 4 0.944956 2.88658e-15 - 5 0.999954 6.58153e-06 - 6 109.47 0.00104032 ----------------- Step 790000 ----- CPU = 2223.8751 (sec) ---------------- -TotEng = -3411.3972 KinEng = 644.5951 Temp = 297.5894 -PotEng = -4055.9923 E_bond = 0.6755 E_angle = 1.7033 -E_dihed = 0.6952 E_impro = 0.0000 E_vdwl = 789.0770 -E_coul = 14635.9845 E_long = -19484.1278 Press = 207.5628 -Volume = 10959.0199 -SHAKE stats (type/ave/delta) on step 795000 - 2 1.08995 1.30927e-07 - 4 0.944955 0 - 5 0.999954 5.39578e-06 - 6 109.47 0.000430975 ----------------- Step 795000 ----- CPU = 2237.4674 (sec) ---------------- -TotEng = -3353.6068 KinEng = 658.2266 Temp = 303.8826 -PotEng = -4011.8334 E_bond = 0.2038 E_angle = 2.8730 -E_dihed = 1.2321 E_impro = 0.0000 E_vdwl = 776.5255 -E_coul = 14692.5171 E_long = -19485.1848 Press = 600.5668 -Volume = 10850.3104 -SHAKE stats (type/ave/delta) on step 800000 - 2 1.09006 1.30857e-06 - 4 0.945051 0 - 5 1.00006 5.78007e-06 - 6 109.47 0.000469349 ----------------- Step 800000 ----- CPU = 2251.3589 (sec) ---------------- -TotEng = -3355.7773 KinEng = 637.5836 Temp = 294.3524 -PotEng = -3993.3609 E_bond = 0.0954 E_angle = 2.6424 -E_dihed = 0.6531 E_impro = 0.0000 E_vdwl = 777.4235 -E_coul = 14708.6323 E_long = -19482.8076 Press = 328.9856 -Volume = 10955.5071 -SHAKE stats (type/ave/delta) on step 805000 - 2 1.08991 2.60359e-07 - 4 0.944921 0 - 5 0.999918 4.67737e-06 - 6 109.47 0.00039218 ----------------- Step 805000 ----- CPU = 2265.0319 (sec) ---------------- -TotEng = -3385.4046 KinEng = 644.0387 Temp = 297.3325 -PotEng = -4029.4433 E_bond = 1.3818 E_angle = 2.6089 -E_dihed = 0.1268 E_impro = 0.0000 E_vdwl = 713.4838 -E_coul = 14737.0487 E_long = -19484.0933 Press = -948.8764 -Volume = 11026.5266 -SHAKE stats (type/ave/delta) on step 810000 - 2 1.09017 9.59654e-07 - 4 0.945144 0 - 5 1.00015 5.18022e-06 - 6 109.47 0.000460974 ----------------- Step 810000 ----- CPU = 2279.6203 (sec) ---------------- -TotEng = -3397.1219 KinEng = 668.1547 Temp = 308.4661 -PotEng = -4065.2766 E_bond = 0.0012 E_angle = 1.4747 -E_dihed = 0.0403 E_impro = 0.0000 E_vdwl = 775.1348 -E_coul = 14643.8740 E_long = -19485.8017 Press = -15.0169 -Volume = 10918.8458 -SHAKE stats (type/ave/delta) on step 815000 - 2 1.09 2.51244e-06 - 4 0.945003 0 - 5 1 7.69842e-06 - 6 109.47 0.000781532 ----------------- Step 815000 ----- CPU = 2294.5029 (sec) ---------------- -TotEng = -3352.6736 KinEng = 655.3036 Temp = 302.5332 -PotEng = -4007.9772 E_bond = 0.0886 E_angle = 2.5863 -E_dihed = 0.8667 E_impro = 0.0000 E_vdwl = 803.5184 -E_coul = 14669.7447 E_long = -19484.7819 Press = 336.1098 -Volume = 11233.2408 -SHAKE stats (type/ave/delta) on step 820000 - 2 1.09 3.87837e-06 - 4 0.944999 0 - 5 1 1.01742e-05 - 6 109.47 0.00110627 ----------------- Step 820000 ----- CPU = 2308.4947 (sec) ---------------- -TotEng = -3440.9944 KinEng = 627.9410 Temp = 289.9007 -PotEng = -4068.9354 E_bond = 1.1011 E_angle = 1.9335 -E_dihed = 0.2108 E_impro = 0.0000 E_vdwl = 714.4370 -E_coul = 14694.3792 E_long = -19480.9970 Press = -1625.3668 -Volume = 10986.9642 -SHAKE stats (type/ave/delta) on step 825000 - 2 1.09003 1.61834e-06 - 4 0.945029 0 - 5 1.00003 5.75357e-06 - 6 109.47 0.000613053 ----------------- Step 825000 ----- CPU = 2322.5455 (sec) ---------------- -TotEng = -3351.6098 KinEng = 649.4239 Temp = 299.8187 -PotEng = -4001.0338 E_bond = 0.3273 E_angle = 2.6456 -E_dihed = 0.1176 E_impro = 0.0000 E_vdwl = 718.2104 -E_coul = 14763.8909 E_long = -19486.2256 Press = -571.1458 -Volume = 10932.7341 -SHAKE stats (type/ave/delta) on step 830000 - 2 1.09001 2.45873e-07 - 4 0.945013 0 - 5 1.00001 4.22707e-06 - 6 109.47 0.000418313 ----------------- Step 830000 ----- CPU = 2336.4106 (sec) ---------------- -TotEng = -3367.6635 KinEng = 635.9320 Temp = 293.5899 -PotEng = -4003.5955 E_bond = 0.2348 E_angle = 2.8634 -E_dihed = 0.1340 E_impro = 0.0000 E_vdwl = 747.5308 -E_coul = 14728.8764 E_long = -19483.2349 Press = 189.2539 -Volume = 10636.0974 -SHAKE stats (type/ave/delta) on step 835000 - 2 1.08998 7.24818e-07 + 5 1.00002 9.85466e-06 + 6 109.47 0.000893475 +---------------- Step 35000 ----- CPU = 112.4804 (sec) ---------------- +TotEng = -3330.8431 KinEng = 666.9924 Temp = 307.9295 +PotEng = -3997.8355 E_bond = 1.2393 E_angle = 3.2685 +E_dihed = 0.2776 E_impro = 0.0000 E_vdwl = 769.3849 +E_coul = 14752.0678 E_long = -19524.0736 Press = 557.8921 +Volume = 10885.1236 +SHAKE stats (type/ave/delta) on step 40000 + 2 1.09 2.13368e-06 + 4 0.944996 0 + 5 0.999997 4.49843e-06 + 6 109.47 0.000417141 +---------------- Step 40000 ----- CPU = 129.8417 (sec) ---------------- +TotEng = -3387.8514 KinEng = 644.6678 Temp = 297.6230 +PotEng = -4032.5192 E_bond = 0.3489 E_angle = 3.8600 +E_dihed = 0.4734 E_impro = 0.0000 E_vdwl = 759.5596 +E_coul = 14724.5308 E_long = -19521.2918 Press = -498.6007 +Volume = 11126.9727 +SHAKE stats (type/ave/delta) on step 45000 + 2 1.08998 5.11683e-07 4 0.94498 0 - 5 0.999979 4.49723e-06 - 6 109.47 0.000374442 ----------------- Step 835000 ----- CPU = 2350.1823 (sec) ---------------- -TotEng = -3309.2926 KinEng = 667.5438 Temp = 308.1841 -PotEng = -3976.8364 E_bond = 0.6466 E_angle = 3.7915 -E_dihed = 0.4235 E_impro = 0.0000 E_vdwl = 761.5330 -E_coul = 14742.8993 E_long = -19486.1303 Press = 510.8527 -Volume = 10932.0633 -SHAKE stats (type/ave/delta) on step 840000 - 2 1.09015 1.31413e-07 - 4 0.94513 0 - 5 1.00014 4.02888e-06 - 6 109.47 0.000378813 ----------------- Step 840000 ----- CPU = 2365.3554 (sec) ---------------- -TotEng = -3382.7339 KinEng = 657.4492 Temp = 303.5237 -PotEng = -4040.1831 E_bond = 0.3213 E_angle = 6.5477 -E_dihed = 0.5634 E_impro = 0.0000 E_vdwl = 806.2389 -E_coul = 14630.9925 E_long = -19484.8470 Press = 1080.9999 -Volume = 10815.5384 -SHAKE stats (type/ave/delta) on step 845000 - 2 1.09007 1.09536e-06 - 4 0.945063 0 - 5 1.00007 3.89476e-06 - 6 109.47 0.000379625 ----------------- Step 845000 ----- CPU = 2380.3880 (sec) ---------------- -TotEng = -3368.2933 KinEng = 619.7754 Temp = 286.1309 -PotEng = -3988.0687 E_bond = 0.7273 E_angle = 3.8352 -E_dihed = 0.8308 E_impro = 0.0000 E_vdwl = 817.0789 -E_coul = 14671.1704 E_long = -19481.7114 Press = 1216.3266 -Volume = 10944.7281 -SHAKE stats (type/ave/delta) on step 850000 - 2 1.09002 4.17162e-07 - 4 0.945019 0 - 5 1.00002 4.26584e-06 - 6 109.47 0.000382303 ----------------- Step 850000 ----- CPU = 2395.1538 (sec) ---------------- -TotEng = -3346.9720 KinEng = 663.3947 Temp = 306.2686 -PotEng = -4010.3668 E_bond = 0.2237 E_angle = 3.3363 -E_dihed = 0.5765 E_impro = 0.0000 E_vdwl = 716.3859 -E_coul = 14753.0977 E_long = -19483.9868 Press = -617.9778 -Volume = 10799.8523 -SHAKE stats (type/ave/delta) on step 855000 - 2 1.08999 4.72336e-07 - 4 0.944995 0 - 5 0.999996 4.61237e-06 - 6 109.47 0.000454963 ----------------- Step 855000 ----- CPU = 2409.1949 (sec) ---------------- -TotEng = -3336.4731 KinEng = 674.3450 Temp = 311.3240 -PotEng = -4010.8181 E_bond = 0.7071 E_angle = 4.5260 -E_dihed = 1.7455 E_impro = 0.0000 E_vdwl = 732.6255 -E_coul = 14735.1830 E_long = -19485.6052 Press = -15.4377 -Volume = 10757.1928 -SHAKE stats (type/ave/delta) on step 860000 - 2 1.08994 3.16778e-07 - 4 0.944944 0 - 5 0.999942 4.70752e-06 - 6 109.47 0.000431415 ----------------- Step 860000 ----- CPU = 2423.4165 (sec) ---------------- -TotEng = -3325.3682 KinEng = 665.0671 Temp = 307.0407 -PotEng = -3990.4353 E_bond = 0.8670 E_angle = 4.4404 -E_dihed = 0.8322 E_impro = 0.0000 E_vdwl = 719.0308 -E_coul = 14771.7604 E_long = -19487.3661 Press = -495.4322 -Volume = 10865.9924 -SHAKE stats (type/ave/delta) on step 865000 - 2 1.09004 8.43259e-07 - 4 0.945033 0 - 5 1.00004 8.8151e-06 - 6 109.47 0.000550401 ----------------- Step 865000 ----- CPU = 2438.6892 (sec) ---------------- -TotEng = -3415.7524 KinEng = 652.8120 Temp = 301.3829 -PotEng = -4068.5644 E_bond = 0.2192 E_angle = 2.3499 -E_dihed = 0.7548 E_impro = 0.0000 E_vdwl = 757.5970 -E_coul = 14656.8712 E_long = -19486.3565 Press = -661.8324 -Volume = 10986.7508 -SHAKE stats (type/ave/delta) on step 870000 - 2 1.09002 1.0451e-07 - 4 0.945018 0 - 5 1.00002 3.77822e-06 - 6 109.47 0.000367108 ----------------- Step 870000 ----- CPU = 2452.5390 (sec) ---------------- -TotEng = -3321.4763 KinEng = 639.8058 Temp = 295.3783 -PotEng = -3961.2821 E_bond = 0.0845 E_angle = 2.6998 -E_dihed = 0.2901 E_impro = 0.0000 E_vdwl = 744.7681 -E_coul = 14774.4982 E_long = -19483.6229 Press = 148.7128 -Volume = 10940.2753 -SHAKE stats (type/ave/delta) on step 875000 - 2 1.08998 3.08749e-06 - 4 0.944981 0 - 5 0.99998 1.23847e-05 - 6 109.47 0.000970864 ----------------- Step 875000 ----- CPU = 2466.9632 (sec) ---------------- -TotEng = -3392.4955 KinEng = 657.0351 Temp = 303.3326 -PotEng = -4049.5306 E_bond = 1.1071 E_angle = 3.3178 -E_dihed = 0.6646 E_impro = 0.0000 E_vdwl = 753.8746 -E_coul = 14677.8348 E_long = -19486.3295 Press = -12.6762 -Volume = 10816.5188 -SHAKE stats (type/ave/delta) on step 880000 - 2 1.09018 2.21074e-06 - 4 0.945157 0 - 5 1.00017 8.04613e-06 - 6 109.47 0.000776281 ----------------- Step 880000 ----- CPU = 2480.0325 (sec) ---------------- -TotEng = -3379.8024 KinEng = 644.1037 Temp = 297.3626 -PotEng = -4023.9062 E_bond = 0.3805 E_angle = 2.7015 -E_dihed = 0.8738 E_impro = 0.0000 E_vdwl = 764.0358 -E_coul = 14694.0619 E_long = -19485.9597 Press = 342.5056 -Volume = 10803.4594 -SHAKE stats (type/ave/delta) on step 885000 - 2 1.0901 4.72403e-06 - 4 0.945083 0 - 5 1.00009 6.7424e-06 - 6 109.47 0.000630644 ----------------- Step 885000 ----- CPU = 2492.8830 (sec) ---------------- -TotEng = -3323.3187 KinEng = 667.8219 Temp = 308.3125 -PotEng = -3991.1406 E_bond = 0.7006 E_angle = 2.6373 -E_dihed = 0.1141 E_impro = 0.0000 E_vdwl = 776.6817 -E_coul = 14713.0198 E_long = -19484.2941 Press = 289.4808 -Volume = 11087.2728 -SHAKE stats (type/ave/delta) on step 890000 - 2 1.08986 2.74445e-06 - 4 0.94488 0 - 5 0.999875 1.10406e-05 - 6 109.47 0.000808667 ----------------- Step 890000 ----- CPU = 2506.3513 (sec) ---------------- -TotEng = -3414.1352 KinEng = 642.5545 Temp = 296.6473 -PotEng = -4056.6898 E_bond = 0.0503 E_angle = 4.0744 -E_dihed = 0.6602 E_impro = 0.0000 E_vdwl = 837.1682 -E_coul = 14584.9479 E_long = -19483.5907 Press = 817.5435 -Volume = 11015.6704 -SHAKE stats (type/ave/delta) on step 895000 - 2 1.09 6.61486e-07 - 4 0.944994 1.11022e-15 - 5 0.999997 7.01016e-06 - 6 109.47 0.000662745 ----------------- Step 895000 ----- CPU = 2519.5523 (sec) ---------------- -TotEng = -3432.3049 KinEng = 640.3020 Temp = 295.6074 -PotEng = -4072.6069 E_bond = 0.8253 E_angle = 5.3087 -E_dihed = 0.6118 E_impro = 0.0000 E_vdwl = 748.9569 -E_coul = 14658.6385 E_long = -19486.9481 Press = -689.9430 -Volume = 10888.0721 -SHAKE stats (type/ave/delta) on step 900000 - 2 1.08986 2.09582e-06 - 4 0.94488 0 - 5 0.999873 1.16656e-05 - 6 109.47 0.0012268 ----------------- Step 900000 ----- CPU = 2532.8764 (sec) ---------------- -TotEng = -3405.4865 KinEng = 618.3108 Temp = 285.4548 -PotEng = -4023.7973 E_bond = 0.2080 E_angle = 3.7608 -E_dihed = 0.4826 E_impro = 0.0000 E_vdwl = 780.9632 -E_coul = 14674.4365 E_long = -19483.6484 Press = 154.1680 -Volume = 11028.0401 -SHAKE stats (type/ave/delta) on step 905000 - 2 1.09013 2.60527e-06 - 4 0.945115 0 - 5 1.00012 1.06261e-05 - 6 109.47 0.000820239 ----------------- Step 905000 ----- CPU = 2546.9441 (sec) ---------------- -TotEng = -3396.4834 KinEng = 653.9132 Temp = 301.8913 -PotEng = -4050.3966 E_bond = 0.4560 E_angle = 3.8228 -E_dihed = 0.0854 E_impro = 0.0000 E_vdwl = 790.3947 -E_coul = 14638.6025 E_long = -19483.7579 Press = -143.1769 -Volume = 11213.0696 -SHAKE stats (type/ave/delta) on step 910000 - 2 1.09006 3.99879e-07 - 4 0.945051 0 - 5 1.00006 5.16015e-06 - 6 109.47 0.000469687 ----------------- Step 910000 ----- CPU = 2560.8996 (sec) ---------------- -TotEng = -3394.2508 KinEng = 650.5030 Temp = 300.3169 -PotEng = -4044.7538 E_bond = 0.4432 E_angle = 2.5891 -E_dihed = 1.0908 E_impro = 0.0000 E_vdwl = 750.3812 -E_coul = 14684.0787 E_long = -19483.3368 Press = -439.4800 -Volume = 10803.1259 -SHAKE stats (type/ave/delta) on step 915000 - 2 1.08994 1.0815e-07 - 4 0.94495 0 - 5 0.999949 4.40983e-06 - 6 109.47 0.000473945 ----------------- Step 915000 ----- CPU = 2574.8971 (sec) ---------------- -TotEng = -3367.0022 KinEng = 659.4306 Temp = 304.4385 -PotEng = -4026.4328 E_bond = 1.2513 E_angle = 4.0241 -E_dihed = 0.5954 E_impro = 0.0000 E_vdwl = 796.9394 -E_coul = 14654.4163 E_long = -19483.6594 Press = 791.7861 -Volume = 10855.9240 -SHAKE stats (type/ave/delta) on step 920000 - 2 1.09006 1.82371e-07 - 4 0.945051 0 - 5 1.00006 4.3495e-06 - 6 109.47 0.000406008 ----------------- Step 920000 ----- CPU = 2588.7399 (sec) ---------------- -TotEng = -3326.8076 KinEng = 655.9223 Temp = 302.8188 -PotEng = -3982.7299 E_bond = 1.1127 E_angle = 2.4172 -E_dihed = 0.5691 E_impro = 0.0000 E_vdwl = 761.5479 -E_coul = 14736.1248 E_long = -19484.5017 Press = 572.8236 -Volume = 11105.9672 -SHAKE stats (type/ave/delta) on step 925000 - 2 1.0899 2.08212e-06 - 4 0.944915 0 - 5 0.99991 1.13261e-05 - 6 109.47 0.000899517 ----------------- Step 925000 ----- CPU = 2602.7106 (sec) ---------------- -TotEng = -3325.1301 KinEng = 675.5440 Temp = 311.8776 -PotEng = -4000.6741 E_bond = 0.4690 E_angle = 3.3752 -E_dihed = 0.4002 E_impro = 0.0000 E_vdwl = 771.5231 -E_coul = 14708.9766 E_long = -19485.4182 Press = 169.8890 -Volume = 11062.1614 -SHAKE stats (type/ave/delta) on step 930000 - 2 1.08998 8.33159e-07 - 4 0.944981 1.33227e-15 - 5 0.999981 4.75462e-06 - 6 109.47 0.000455107 ----------------- Step 930000 ----- CPU = 2617.4236 (sec) ---------------- -TotEng = -3345.9947 KinEng = 676.7744 Temp = 312.4456 -PotEng = -4022.7692 E_bond = 0.1218 E_angle = 2.2151 -E_dihed = 0.7007 E_impro = 0.0000 E_vdwl = 757.2636 -E_coul = 14702.8310 E_long = -19485.9013 Press = 208.1226 -Volume = 10710.3152 -SHAKE stats (type/ave/delta) on step 935000 - 2 1.09005 1.44996e-06 - 4 0.945042 0 - 5 1.00005 6.79146e-06 - 6 109.47 0.000681915 ----------------- Step 935000 ----- CPU = 2631.2696 (sec) ---------------- -TotEng = -3385.4732 KinEng = 662.5305 Temp = 305.8696 -PotEng = -4048.0037 E_bond = 0.3087 E_angle = 2.8197 -E_dihed = 0.1290 E_impro = 0.0000 E_vdwl = 781.9877 -E_coul = 14651.8484 E_long = -19485.0972 Press = 289.6308 -Volume = 10842.9767 -SHAKE stats (type/ave/delta) on step 940000 - 2 1.08991 2.29659e-06 - 4 0.944918 0 - 5 0.999915 8.11554e-06 - 6 109.47 0.000740376 ----------------- Step 940000 ----- CPU = 2645.6277 (sec) ---------------- -TotEng = -3358.1322 KinEng = 641.7883 Temp = 296.2936 -PotEng = -3999.9206 E_bond = 0.5905 E_angle = 4.4617 -E_dihed = 0.9284 E_impro = 0.0000 E_vdwl = 756.1212 -E_coul = 14719.8562 E_long = -19481.8786 Press = -419.3506 -Volume = 11098.1762 -SHAKE stats (type/ave/delta) on step 945000 - 2 1.09 2.21231e-06 - 4 0.944997 0 - 5 0.999997 5.59871e-06 - 6 109.47 0.000419566 ----------------- Step 945000 ----- CPU = 2660.4548 (sec) ---------------- -TotEng = -3443.3277 KinEng = 649.2174 Temp = 299.7234 -PotEng = -4092.5451 E_bond = 1.8054 E_angle = 1.6298 -E_dihed = 1.0543 E_impro = 0.0000 E_vdwl = 711.6578 -E_coul = 14677.0907 E_long = -19485.7831 Press = -1673.7876 -Volume = 10993.7769 -SHAKE stats (type/ave/delta) on step 950000 - 2 1.08995 1.28169e-06 - 4 0.944952 0 - 5 0.999951 6.9188e-06 - 6 109.47 0.000574049 ----------------- Step 950000 ----- CPU = 2674.7937 (sec) ---------------- -TotEng = -3357.1718 KinEng = 660.3606 Temp = 304.8678 -PotEng = -4017.5325 E_bond = 0.4694 E_angle = 6.1456 -E_dihed = 0.3957 E_impro = 0.0000 E_vdwl = 796.4453 -E_coul = 14662.8972 E_long = -19483.8858 Press = 823.9673 -Volume = 10897.5569 -SHAKE stats (type/ave/delta) on step 955000 - 2 1.08996 2.62082e-07 - 4 0.944964 1.66533e-15 - 5 0.999963 3.76665e-06 - 6 109.47 0.000406271 ----------------- Step 955000 ----- CPU = 2689.8206 (sec) ---------------- -TotEng = -3347.3213 KinEng = 632.2496 Temp = 291.8899 -PotEng = -3979.5709 E_bond = 1.4618 E_angle = 6.4191 -E_dihed = 0.3653 E_impro = 0.0000 E_vdwl = 798.4393 -E_coul = 14699.0972 E_long = -19485.3537 Press = 1452.8215 -Volume = 10754.0668 -SHAKE stats (type/ave/delta) on step 960000 - 2 1.09006 2.54369e-07 - 4 0.945056 0 - 5 1.00006 4.14308e-06 - 6 109.47 0.000395679 ----------------- Step 960000 ----- CPU = 2705.1948 (sec) ---------------- -TotEng = -3343.1951 KinEng = 680.2003 Temp = 314.0272 -PotEng = -4023.3954 E_bond = 0.2046 E_angle = 8.0991 -E_dihed = 1.9659 E_impro = 0.0000 E_vdwl = 803.9050 -E_coul = 14647.5886 E_long = -19485.1585 Press = 434.7522 -Volume = 11135.5194 -SHAKE stats (type/ave/delta) on step 965000 - 2 1.09001 2.28254e-06 - 4 0.945008 0 - 5 1.00001 3.68503e-06 - 6 109.47 0.000375409 ----------------- Step 965000 ----- CPU = 2720.0196 (sec) ---------------- -TotEng = -3404.8430 KinEng = 659.7819 Temp = 304.6007 -PotEng = -4064.6250 E_bond = 0.8444 E_angle = 9.9149 -E_dihed = 0.4884 E_impro = 0.0000 E_vdwl = 767.6396 -E_coul = 14639.5425 E_long = -19483.0547 Press = -183.7644 -Volume = 10908.1331 -SHAKE stats (type/ave/delta) on step 970000 - 2 1.08996 5.39218e-07 - 4 0.944966 0 - 5 0.999965 4.18653e-06 - 6 109.47 0.000390277 ----------------- Step 970000 ----- CPU = 2733.8363 (sec) ---------------- -TotEng = -3370.1529 KinEng = 660.8433 Temp = 305.0907 -PotEng = -4030.9962 E_bond = 0.0130 E_angle = 8.3932 -E_dihed = 0.3135 E_impro = 0.0000 E_vdwl = 786.3878 -E_coul = 14656.8565 E_long = -19482.9603 Press = 143.2199 -Volume = 11039.1817 -SHAKE stats (type/ave/delta) on step 975000 - 2 1.09007 6.26743e-06 - 4 0.945065 0 - 5 1.00007 9.73869e-06 - 6 109.47 0.000972893 ----------------- Step 975000 ----- CPU = 2748.0245 (sec) ---------------- -TotEng = -3384.2440 KinEng = 664.7867 Temp = 306.9112 -PotEng = -4049.0308 E_bond = 0.1109 E_angle = 6.0523 -E_dihed = 0.4313 E_impro = 0.0000 E_vdwl = 861.4651 -E_coul = 14567.5295 E_long = -19484.6199 Press = 1971.6975 -Volume = 10743.7388 -SHAKE stats (type/ave/delta) on step 980000 - 2 1.09008 1.07702e-06 - 4 0.94507 0 - 5 1.00007 5.47559e-06 - 6 109.47 0.000528422 ----------------- Step 980000 ----- CPU = 2762.1063 (sec) ---------------- -TotEng = -3463.9776 KinEng = 625.0570 Temp = 288.5693 -PotEng = -4089.0346 E_bond = 0.6279 E_angle = 3.1387 -E_dihed = 0.1836 E_impro = 0.0000 E_vdwl = 830.8585 -E_coul = 14563.6702 E_long = -19487.5135 Press = 1332.2485 -Volume = 10769.1687 -SHAKE stats (type/ave/delta) on step 985000 - 2 1.09 2.2897e-06 - 4 0.945001 1.55431e-15 - 5 1 5.89767e-06 - 6 109.47 0.000515256 ----------------- Step 985000 ----- CPU = 2775.9428 (sec) ---------------- -TotEng = -3375.6832 KinEng = 658.4165 Temp = 303.9703 -PotEng = -4034.0997 E_bond = 0.1028 E_angle = 6.2239 -E_dihed = 0.1569 E_impro = 0.0000 E_vdwl = 787.2593 -E_coul = 14656.3498 E_long = -19484.1924 Press = 687.3417 -Volume = 10653.5070 -SHAKE stats (type/ave/delta) on step 990000 - 2 1.08997 6.2739e-07 - 4 0.944974 0 - 5 0.999973 5.40736e-06 - 6 109.47 0.000398439 ----------------- Step 990000 ----- CPU = 2789.8532 (sec) ---------------- -TotEng = -3395.4659 KinEng = 647.3617 Temp = 298.8667 -PotEng = -4042.8276 E_bond = 0.7000 E_angle = 2.3545 -E_dihed = 1.5556 E_impro = 0.0000 E_vdwl = 790.0213 -E_coul = 14647.0511 E_long = -19484.5100 Press = 165.0496 -Volume = 11067.3841 -SHAKE stats (type/ave/delta) on step 995000 - 2 1.08993 5.62845e-06 - 4 0.944936 0 - 5 0.999938 1.68549e-05 - 6 109.47 0.00104901 ----------------- Step 995000 ----- CPU = 2803.2536 (sec) ---------------- -TotEng = -3372.5412 KinEng = 647.1102 Temp = 298.7506 -PotEng = -4019.6514 E_bond = 0.6271 E_angle = 6.1806 -E_dihed = 0.2944 E_impro = 0.0000 E_vdwl = 774.1613 -E_coul = 14682.6551 E_long = -19483.5700 Press = 155.4296 -Volume = 10852.4682 -SHAKE stats (type/ave/delta) on step 1000000 - 2 1.08995 2.09497e-06 - 4 0.94496 0 - 5 0.999959 5.003e-06 - 6 109.47 0.000721597 ----------------- Step 1000000 ----- CPU = 2816.6260 (sec) ---------------- -TotEng = -3374.8023 KinEng = 640.9879 Temp = 295.9241 -PotEng = -4015.7902 E_bond = 1.5038 E_angle = 5.7053 -E_dihed = 0.6079 E_impro = 0.0000 E_vdwl = 736.1284 -E_coul = 14727.0929 E_long = -19486.8285 Press = -323.3007 -Volume = 10766.0098 -SHAKE stats (type/ave/delta) on step 1005000 - 2 1.08989 3.28531e-06 - 4 0.944909 0 - 5 0.999904 5.11098e-06 - 6 109.47 0.000426266 ----------------- Step 1005000 ----- CPU = 2829.2785 (sec) ---------------- -TotEng = -3365.7960 KinEng = 648.4934 Temp = 299.3891 -PotEng = -4014.2893 E_bond = 0.7193 E_angle = 2.7344 -E_dihed = 0.4973 E_impro = 0.0000 E_vdwl = 682.9197 -E_coul = 14782.6634 E_long = -19483.8234 Press = -2134.0121 -Volume = 11216.3818 -SHAKE stats (type/ave/delta) on step 1010000 - 2 1.08999 6.34146e-07 - 4 0.944993 0 - 5 0.999994 4.33858e-06 - 6 109.47 0.000495736 ----------------- Step 1010000 ----- CPU = 2842.4460 (sec) ---------------- -TotEng = -3398.4927 KinEng = 652.9499 Temp = 301.4465 -PotEng = -4051.4425 E_bond = 0.2246 E_angle = 4.9267 -E_dihed = 0.7574 E_impro = 0.0000 E_vdwl = 832.9324 -E_coul = 14591.7982 E_long = -19482.0819 Press = 1345.0484 -Volume = 10793.6061 -SHAKE stats (type/ave/delta) on step 1015000 - 2 1.09007 1.4913e-06 - 4 0.94506 0 - 5 1.00006 5.97016e-06 - 6 109.47 0.000610807 ----------------- Step 1015000 ----- CPU = 2855.8102 (sec) ---------------- -TotEng = -3332.4756 KinEng = 645.4735 Temp = 297.9949 -PotEng = -3977.9491 E_bond = 0.2096 E_angle = 5.9444 -E_dihed = 0.2219 E_impro = 0.0000 E_vdwl = 805.1715 -E_coul = 14693.8065 E_long = -19483.3030 Press = 1130.2967 -Volume = 10872.7471 -SHAKE stats (type/ave/delta) on step 1020000 - 2 1.09012 5.66982e-07 - 4 0.945101 0 - 5 1.00011 4.44863e-06 - 6 109.47 0.000404566 ----------------- Step 1020000 ----- CPU = 2868.8774 (sec) ---------------- -TotEng = -3339.0855 KinEng = 667.4212 Temp = 308.1275 -PotEng = -4006.5066 E_bond = 0.7117 E_angle = 4.9020 -E_dihed = 0.8329 E_impro = 0.0000 E_vdwl = 771.1913 -E_coul = 14698.3922 E_long = -19482.5367 Press = -24.0312 -Volume = 11290.6428 -SHAKE stats (type/ave/delta) on step 1025000 - 2 1.09001 2.03729e-07 - 4 0.945009 0 - 5 1.00001 3.70729e-06 - 6 109.47 0.000330615 ----------------- Step 1025000 ----- CPU = 2882.6407 (sec) ---------------- -TotEng = -3343.9446 KinEng = 668.8639 Temp = 308.7936 -PotEng = -4012.8086 E_bond = 2.2426 E_angle = 2.2858 -E_dihed = 0.2511 E_impro = 0.0000 E_vdwl = 793.1805 -E_coul = 14672.7130 E_long = -19483.4817 Press = 250.3674 -Volume = 11004.7277 -SHAKE stats (type/ave/delta) on step 1030000 - 2 1.09007 1.42736e-07 - 4 0.945058 3.88578e-15 - 5 1.00006 4.4882e-06 - 6 109.47 0.000371697 ----------------- Step 1030000 ----- CPU = 2897.0068 (sec) ---------------- -TotEng = -3380.3103 KinEng = 648.6868 Temp = 299.4784 -PotEng = -4028.9971 E_bond = 1.4122 E_angle = 4.5801 -E_dihed = 0.5105 E_impro = 0.0000 E_vdwl = 813.7628 -E_coul = 14633.1367 E_long = -19482.3993 Press = 546.6103 -Volume = 11023.2120 -SHAKE stats (type/ave/delta) on step 1035000 - 2 1.09001 1.83094e-06 - 4 0.945008 1.22125e-15 - 5 1.00001 5.77383e-06 - 6 109.47 0.000593651 ----------------- Step 1035000 ----- CPU = 2911.2049 (sec) ---------------- -TotEng = -3387.5660 KinEng = 629.8227 Temp = 290.7695 -PotEng = -4017.3888 E_bond = 0.4403 E_angle = 3.3107 -E_dihed = 0.4526 E_impro = 0.0000 E_vdwl = 745.1226 -E_coul = 14719.2098 E_long = -19485.9247 Press = 91.1251 -Volume = 10799.0136 -SHAKE stats (type/ave/delta) on step 1040000 - 2 1.09009 5.14966e-06 - 4 0.94508 1.55431e-15 - 5 1.00009 1.76722e-05 - 6 109.47 0.00164354 ----------------- Step 1040000 ----- CPU = 2924.9797 (sec) ---------------- -TotEng = -3386.3119 KinEng = 644.7466 Temp = 297.6593 -PotEng = -4031.0585 E_bond = 0.7818 E_angle = 2.6825 -E_dihed = 0.2114 E_impro = 0.0000 E_vdwl = 785.0717 -E_coul = 14665.1697 E_long = -19484.9755 Press = -26.3000 -Volume = 11099.1792 -SHAKE stats (type/ave/delta) on step 1045000 - 2 1.08993 3.15867e-07 - 4 0.944936 0 - 5 0.999933 5.143e-06 - 6 109.47 0.000382776 ----------------- Step 1045000 ----- CPU = 2938.9075 (sec) ---------------- -TotEng = -3365.1606 KinEng = 648.1353 Temp = 299.2238 -PotEng = -4013.2959 E_bond = 0.2379 E_angle = 5.5665 -E_dihed = 0.3072 E_impro = 0.0000 E_vdwl = 748.6703 -E_coul = 14716.6374 E_long = -19484.7153 Press = -292.9965 -Volume = 10793.7723 -SHAKE stats (type/ave/delta) on step 1050000 - 2 1.09002 1.58686e-06 - 4 0.94502 0 - 5 1.00002 6.17337e-06 - 6 109.47 0.000671886 ----------------- Step 1050000 ----- CPU = 2953.4180 (sec) ---------------- -TotEng = -3358.4256 KinEng = 655.2053 Temp = 302.4878 -PotEng = -4013.6308 E_bond = 0.0887 E_angle = 5.5751 -E_dihed = 0.9441 E_impro = 0.0000 E_vdwl = 750.1182 -E_coul = 14710.8107 E_long = -19481.1676 Press = -581.1457 -Volume = 11071.3674 -SHAKE stats (type/ave/delta) on step 1055000 - 2 1.09015 1.40462e-06 - 4 0.945128 0 - 5 1.00014 6.49352e-06 - 6 109.47 0.000560494 ----------------- Step 1055000 ----- CPU = 2967.6796 (sec) ---------------- -TotEng = -3370.8016 KinEng = 656.3326 Temp = 303.0083 -PotEng = -4027.1343 E_bond = 2.0252 E_angle = 2.5159 -E_dihed = 0.0323 E_impro = 0.0000 E_vdwl = 762.8749 -E_coul = 14687.2449 E_long = -19481.8275 Press = -477.6239 -Volume = 11125.8305 -SHAKE stats (type/ave/delta) on step 1060000 - 2 1.09002 1.87671e-06 - 4 0.945016 0 - 5 1.00002 7.10172e-06 - 6 109.47 0.000781175 ----------------- Step 1060000 ----- CPU = 2981.6717 (sec) ---------------- -TotEng = -3381.6583 KinEng = 678.6854 Temp = 313.3278 -PotEng = -4060.3437 E_bond = 0.7004 E_angle = 2.0220 -E_dihed = 1.3981 E_impro = 0.0000 E_vdwl = 764.5640 -E_coul = 14655.6490 E_long = -19484.6772 Press = -352.3180 -Volume = 10977.1701 -SHAKE stats (type/ave/delta) on step 1065000 - 2 1.09001 3.11725e-06 - 4 0.945005 0 - 5 1 9.57048e-06 - 6 109.47 0.0010386 ----------------- Step 1065000 ----- CPU = 2996.3352 (sec) ---------------- -TotEng = -3411.9452 KinEng = 638.5351 Temp = 294.7917 -PotEng = -4050.4803 E_bond = 0.9066 E_angle = 3.1117 -E_dihed = 2.2530 E_impro = 0.0000 E_vdwl = 789.6419 -E_coul = 14636.4236 E_long = -19482.8171 Press = -125.6055 -Volume = 11214.3179 -SHAKE stats (type/ave/delta) on step 1070000 - 2 1.08987 1.46493e-07 - 4 0.944884 0 - 5 0.999878 4.78967e-06 - 6 109.47 0.0003818 ----------------- Step 1070000 ----- CPU = 3010.8719 (sec) ---------------- -TotEng = -3374.9005 KinEng = 650.8036 Temp = 300.4557 -PotEng = -4025.7041 E_bond = 0.3586 E_angle = 6.4003 -E_dihed = 1.0908 E_impro = 0.0000 E_vdwl = 821.7951 -E_coul = 14629.4715 E_long = -19484.8204 Press = 1341.1945 -Volume = 10819.0072 -SHAKE stats (type/ave/delta) on step 1075000 - 2 1.09007 5.39302e-07 - 4 0.945058 1.66533e-15 - 5 1.00006 6.27434e-06 - 6 109.47 0.000498717 ----------------- Step 1075000 ----- CPU = 3025.0478 (sec) ---------------- -TotEng = -3440.6496 KinEng = 655.9998 Temp = 302.8546 -PotEng = -4096.6493 E_bond = 0.6648 E_angle = 5.7922 -E_dihed = 0.6274 E_impro = 0.0000 E_vdwl = 814.5808 -E_coul = 14568.6319 E_long = -19486.9464 Press = 537.3541 -Volume = 10804.7311 -SHAKE stats (type/ave/delta) on step 1080000 - 2 1.0901 1.88355e-06 - 4 0.945088 0 - 5 1.00009 8.77241e-06 - 6 109.47 0.000681266 ----------------- Step 1080000 ----- CPU = 3039.1963 (sec) ---------------- -TotEng = -3343.5677 KinEng = 657.3870 Temp = 303.4950 -PotEng = -4000.9547 E_bond = 0.4590 E_angle = 2.0785 -E_dihed = 0.3053 E_impro = 0.0000 E_vdwl = 779.3502 -E_coul = 14704.6405 E_long = -19487.7881 Press = 433.3883 -Volume = 11084.6406 -SHAKE stats (type/ave/delta) on step 1085000 - 2 1.09001 9.3735e-07 - 4 0.94501 0 - 5 1.00001 5.13751e-06 - 6 109.47 0.000464331 ----------------- Step 1085000 ----- CPU = 3053.1099 (sec) ---------------- -TotEng = -3332.9831 KinEng = 645.6279 Temp = 298.0662 -PotEng = -3978.6110 E_bond = 0.0968 E_angle = 6.0739 -E_dihed = 0.5914 E_impro = 0.0000 E_vdwl = 764.7577 -E_coul = 14734.3774 E_long = -19484.5082 Press = 409.7101 -Volume = 10826.6045 -SHAKE stats (type/ave/delta) on step 1090000 - 2 1.08988 8.99344e-07 - 4 0.9449 0 - 5 0.999895 4.53673e-06 - 6 109.47 0.000396809 ----------------- Step 1090000 ----- CPU = 3067.4710 (sec) ---------------- -TotEng = -3383.9869 KinEng = 653.4627 Temp = 301.6833 -PotEng = -4037.4496 E_bond = 0.3960 E_angle = 7.0043 -E_dihed = 0.3938 E_impro = 0.0000 E_vdwl = 717.6804 -E_coul = 14722.2060 E_long = -19485.1300 Press = -1099.0969 -Volume = 10864.7407 -SHAKE stats (type/ave/delta) on step 1095000 - 2 1.08998 2.88307e-06 - 4 0.944986 0 - 5 0.999986 1.07299e-05 - 6 109.47 0.00133398 ----------------- Step 1095000 ----- CPU = 3081.8410 (sec) ---------------- -TotEng = -3408.8181 KinEng = 657.0005 Temp = 303.3166 -PotEng = -4065.8187 E_bond = 1.8918 E_angle = 2.7507 -E_dihed = 1.4282 E_impro = 0.0000 E_vdwl = 795.0155 -E_coul = 14615.3443 E_long = -19482.2491 Press = -94.2902 -Volume = 11004.8279 -SHAKE stats (type/ave/delta) on step 1100000 - 2 1.09003 2.87178e-06 - 4 0.94503 0 - 5 1.00003 6.01937e-06 - 6 109.47 0.000612835 ----------------- Step 1100000 ----- CPU = 3096.2062 (sec) ---------------- -TotEng = -3399.8689 KinEng = 642.9689 Temp = 296.8386 -PotEng = -4042.8378 E_bond = 2.6523 E_angle = 4.6319 -E_dihed = 0.1447 E_impro = 0.0000 E_vdwl = 791.1879 -E_coul = 14642.7236 E_long = -19484.1782 Press = -86.2631 -Volume = 11060.6577 -SHAKE stats (type/ave/delta) on step 1105000 - 2 1.08999 4.12353e-06 - 4 0.944994 0 - 5 0.999994 8.06628e-06 - 6 109.47 0.000835554 ----------------- Step 1105000 ----- CPU = 3110.5990 (sec) ---------------- -TotEng = -3362.7472 KinEng = 668.7861 Temp = 308.7576 -PotEng = -4031.5333 E_bond = 2.0055 E_angle = 5.3248 -E_dihed = 0.3072 E_impro = 0.0000 E_vdwl = 776.4525 -E_coul = 14671.4155 E_long = -19487.0387 Press = 88.0594 -Volume = 10891.1334 -SHAKE stats (type/ave/delta) on step 1110000 - 2 1.09021 5.37533e-07 - 4 0.945178 0 - 5 1.00019 3.83444e-06 - 6 109.47 0.00036645 ----------------- Step 1110000 ----- CPU = 3125.0857 (sec) ---------------- -TotEng = -3381.0143 KinEng = 657.4647 Temp = 303.5309 -PotEng = -4038.4790 E_bond = 1.4112 E_angle = 2.7258 -E_dihed = 0.7014 E_impro = 0.0000 E_vdwl = 790.2854 -E_coul = 14650.6836 E_long = -19484.2865 Press = 402.6152 -Volume = 11038.3821 -SHAKE stats (type/ave/delta) on step 1115000 - 2 1.09005 1.58907e-06 - 4 0.945041 0 - 5 1.00004 7.57586e-06 - 6 109.47 0.000852232 ----------------- Step 1115000 ----- CPU = 3139.4718 (sec) ---------------- -TotEng = -3383.7027 KinEng = 658.3035 Temp = 303.9182 -PotEng = -4042.0062 E_bond = 1.0741 E_angle = 3.1905 -E_dihed = 1.4950 E_impro = 0.0000 E_vdwl = 858.9533 -E_coul = 14578.1723 E_long = -19484.8914 Press = 1607.6581 -Volume = 10889.4828 -SHAKE stats (type/ave/delta) on step 1120000 - 2 1.08987 1.08414e-06 - 4 0.944887 0 - 5 0.999881 4.59978e-06 - 6 109.47 0.000502571 ----------------- Step 1120000 ----- CPU = 3153.5633 (sec) ---------------- -TotEng = -3353.3852 KinEng = 645.0836 Temp = 297.8149 -PotEng = -3998.4689 E_bond = 0.0203 E_angle = 7.0287 -E_dihed = 0.7621 E_impro = 0.0000 E_vdwl = 746.9639 -E_coul = 14731.8885 E_long = -19485.1322 Press = -366.7632 -Volume = 11005.6802 -SHAKE stats (type/ave/delta) on step 1125000 - 2 1.09004 8.54935e-07 - 4 0.945035 0 - 5 1.00004 4.16405e-06 - 6 109.47 0.000376958 ----------------- Step 1125000 ----- CPU = 3167.9837 (sec) ---------------- -TotEng = -3379.2711 KinEng = 637.4022 Temp = 294.2687 -PotEng = -4016.6733 E_bond = 2.9440 E_angle = 3.9853 -E_dihed = 0.3061 E_impro = 0.0000 E_vdwl = 727.0844 -E_coul = 14732.9226 E_long = -19483.9157 Press = -336.2063 -Volume = 10813.0780 -SHAKE stats (type/ave/delta) on step 1130000 - 2 1.09002 3.45853e-06 - 4 0.945017 0 - 5 1.00002 5.31679e-06 - 6 109.47 0.000427298 ----------------- Step 1130000 ----- CPU = 3181.9897 (sec) ---------------- -TotEng = -3383.1757 KinEng = 666.9462 Temp = 307.9082 -PotEng = -4050.1220 E_bond = 0.1432 E_angle = 5.5592 -E_dihed = 0.2134 E_impro = 0.0000 E_vdwl = 744.2467 -E_coul = 14683.0458 E_long = -19483.3303 Press = -511.3371 -Volume = 10854.5242 -SHAKE stats (type/ave/delta) on step 1135000 - 2 1.08996 2.27361e-06 + 5 0.99998 5.38872e-06 + 6 109.47 0.000463462 +---------------- Step 45000 ----- CPU = 147.3806 (sec) ---------------- +TotEng = -3363.7707 KinEng = 647.1769 Temp = 298.7813 +PotEng = -4010.9476 E_bond = 0.9294 E_angle = 5.6239 +E_dihed = 0.1567 E_impro = 0.0000 E_vdwl = 780.0991 +E_coul = 14726.6747 E_long = -19524.4315 Press = 336.4134 +Volume = 10932.9634 +SHAKE stats (type/ave/delta) on step 50000 + 2 1.09007 8.3688e-06 + 4 0.945057 0 + 5 1.00006 1.80975e-05 + 6 109.47 0.0017404 +---------------- Step 50000 ----- CPU = 164.8756 (sec) ---------------- +TotEng = -3347.2806 KinEng = 675.5718 Temp = 311.8904 +PotEng = -4022.8524 E_bond = 1.0009 E_angle = 2.0904 +E_dihed = 0.8998 E_impro = 0.0000 E_vdwl = 774.3570 +E_coul = 14722.4222 E_long = -19523.6226 Press = -119.2137 +Volume = 11194.6995 +SHAKE stats (type/ave/delta) on step 55000 + 2 1.08996 1.94957e-06 4 0.944962 0 - 5 0.999962 9.53856e-06 - 6 109.47 0.00106022 ----------------- Step 1135000 ----- CPU = 3195.7470 (sec) ---------------- -TotEng = -3370.0113 KinEng = 657.9632 Temp = 303.7610 -PotEng = -4027.9745 E_bond = 0.7873 E_angle = 3.0525 -E_dihed = 0.5393 E_impro = 0.0000 E_vdwl = 784.6685 -E_coul = 14665.5753 E_long = -19482.5974 Press = 462.5546 -Volume = 10839.1772 -SHAKE stats (type/ave/delta) on step 1140000 - 2 1.09011 1.58531e-06 - 4 0.945092 0 - 5 1.0001 6.66868e-06 - 6 109.47 0.000456781 ----------------- Step 1140000 ----- CPU = 3209.3492 (sec) ---------------- -TotEng = -3395.7668 KinEng = 664.3538 Temp = 306.7114 -PotEng = -4060.1206 E_bond = 0.4287 E_angle = 3.5877 -E_dihed = 1.4168 E_impro = 0.0000 E_vdwl = 775.3132 -E_coul = 14644.2736 E_long = -19485.1407 Press = -19.1086 -Volume = 11009.0261 -SHAKE stats (type/ave/delta) on step 1145000 - 2 1.09003 6.34017e-07 - 4 0.94503 0 - 5 1.00003 8.31602e-06 - 6 109.47 0.000608362 ----------------- Step 1145000 ----- CPU = 3222.8739 (sec) ---------------- -TotEng = -3336.6373 KinEng = 678.2292 Temp = 313.1172 -PotEng = -4014.8664 E_bond = 0.5956 E_angle = 3.8425 -E_dihed = 1.1717 E_impro = 0.0000 E_vdwl = 743.8740 -E_coul = 14722.0353 E_long = -19486.3856 Press = -266.2555 -Volume = 10890.7413 -SHAKE stats (type/ave/delta) on step 1150000 - 2 1.08995 3.7456e-07 - 4 0.944957 0 - 5 0.999956 4.05513e-06 - 6 109.47 0.000382175 ----------------- Step 1150000 ----- CPU = 3236.4084 (sec) ---------------- -TotEng = -3436.7698 KinEng = 659.9675 Temp = 304.6864 -PotEng = -4096.7373 E_bond = 0.3086 E_angle = 5.1712 -E_dihed = 0.4257 E_impro = 0.0000 E_vdwl = 795.2957 -E_coul = 14586.6826 E_long = -19484.6211 Press = 398.7695 -Volume = 10770.7148 -SHAKE stats (type/ave/delta) on step 1155000 - 2 1.08989 2.995e-06 - 4 0.944903 0 - 5 0.999898 8.45241e-06 - 6 109.47 0.00068161 ----------------- Step 1155000 ----- CPU = 3251.1798 (sec) ---------------- -TotEng = -3424.8665 KinEng = 654.7558 Temp = 302.2803 -PotEng = -4079.6223 E_bond = 1.7940 E_angle = 3.9506 -E_dihed = 0.3135 E_impro = 0.0000 E_vdwl = 796.6497 -E_coul = 14602.3025 E_long = -19484.6326 Press = 616.0423 -Volume = 10662.8876 -SHAKE stats (type/ave/delta) on step 1160000 - 2 1.09003 8.57606e-07 - 4 0.945023 1.44329e-15 - 5 1.00003 6.71143e-06 - 6 109.47 0.000469524 ----------------- Step 1160000 ----- CPU = 3265.7676 (sec) ---------------- -TotEng = -3325.0801 KinEng = 677.0555 Temp = 312.5753 -PotEng = -4002.1356 E_bond = 0.1179 E_angle = 5.7622 -E_dihed = 1.3309 E_impro = 0.0000 E_vdwl = 752.6934 -E_coul = 14724.4052 E_long = -19486.4452 Press = -3.9011 -Volume = 10862.7704 -SHAKE stats (type/ave/delta) on step 1165000 - 2 1.08998 6.13133e-06 - 4 0.944983 0 - 5 0.999981 1.21124e-05 - 6 109.47 0.00120706 ----------------- Step 1165000 ----- CPU = 3280.1497 (sec) ---------------- -TotEng = -3387.3103 KinEng = 622.8654 Temp = 287.5575 -PotEng = -4010.1756 E_bond = 0.0300 E_angle = 3.3176 -E_dihed = 0.0513 E_impro = 0.0000 E_vdwl = 713.4579 -E_coul = 14755.2273 E_long = -19482.2598 Press = -808.1898 -Volume = 10810.3026 -SHAKE stats (type/ave/delta) on step 1170000 - 2 1.09017 1.08623e-06 - 4 0.945152 0 - 5 1.00016 5.88559e-06 - 6 109.47 0.000544935 ----------------- Step 1170000 ----- CPU = 3294.1624 (sec) ---------------- -TotEng = -3384.5991 KinEng = 631.0584 Temp = 291.3399 -PotEng = -4015.6575 E_bond = 0.4636 E_angle = 3.3264 -E_dihed = 0.8707 E_impro = 0.0000 E_vdwl = 768.0526 -E_coul = 14693.6367 E_long = -19482.0075 Press = 427.8187 -Volume = 10708.2128 -SHAKE stats (type/ave/delta) on step 1175000 - 2 1.08986 2.0108e-06 - 4 0.944881 0 - 5 0.999875 6.52128e-06 - 6 109.47 0.000678354 ----------------- Step 1175000 ----- CPU = 3309.0942 (sec) ---------------- -TotEng = -3349.7550 KinEng = 664.5013 Temp = 306.7795 -PotEng = -4014.2563 E_bond = 0.7362 E_angle = 3.7815 -E_dihed = 0.4749 E_impro = 0.0000 E_vdwl = 806.3387 -E_coul = 14657.3737 E_long = -19482.9613 Press = 817.2756 -Volume = 11030.9180 -SHAKE stats (type/ave/delta) on step 1180000 - 2 1.09004 1.63159e-06 - 4 0.945032 0 - 5 1.00003 1.30342e-05 - 6 109.47 0.00105798 ----------------- Step 1180000 ----- CPU = 3323.8559 (sec) ---------------- -TotEng = -3415.7654 KinEng = 621.2566 Temp = 286.8147 -PotEng = -4037.0220 E_bond = 0.2918 E_angle = 4.7216 -E_dihed = 0.1656 E_impro = 0.0000 E_vdwl = 728.8917 -E_coul = 14714.6319 E_long = -19485.7245 Press = -1040.4877 -Volume = 10990.4991 -SHAKE stats (type/ave/delta) on step 1185000 - 2 1.08989 5.63104e-07 - 4 0.944903 0 - 5 0.999898 4.61063e-06 - 6 109.47 0.000505631 ----------------- Step 1185000 ----- CPU = 3338.1033 (sec) ---------------- -TotEng = -3372.7544 KinEng = 618.1922 Temp = 285.4000 -PotEng = -3990.9466 E_bond = 0.0693 E_angle = 4.3494 -E_dihed = 0.0397 E_impro = 0.0000 E_vdwl = 771.0354 -E_coul = 14717.8529 E_long = -19484.2934 Press = 134.2423 -Volume = 11121.4107 -SHAKE stats (type/ave/delta) on step 1190000 - 2 1.08994 1.86415e-06 - 4 0.944953 0 - 5 0.999951 6.43181e-06 - 6 109.47 0.000675661 ----------------- Step 1190000 ----- CPU = 3352.7658 (sec) ---------------- -TotEng = -3384.0263 KinEng = 641.5852 Temp = 296.1998 -PotEng = -4025.6115 E_bond = 0.1266 E_angle = 4.2044 -E_dihed = 1.6626 E_impro = 0.0000 E_vdwl = 727.1238 -E_coul = 14724.7295 E_long = -19483.4584 Press = -954.0494 -Volume = 11140.0134 -SHAKE stats (type/ave/delta) on step 1195000 - 2 1.08997 4.12386e-07 - 4 0.944975 0 - 5 0.999974 4.33076e-06 - 6 109.47 0.000372132 ----------------- Step 1195000 ----- CPU = 3367.1965 (sec) ---------------- -TotEng = -3416.8741 KinEng = 633.5142 Temp = 292.4737 -PotEng = -4050.3883 E_bond = 0.2834 E_angle = 5.5735 -E_dihed = 0.5453 E_impro = 0.0000 E_vdwl = 737.8632 -E_coul = 14689.8411 E_long = -19484.4948 Press = -809.3936 -Volume = 11086.9711 -SHAKE stats (type/ave/delta) on step 1200000 - 2 1.08994 2.28772e-06 - 4 0.944948 0 - 5 0.999946 6.10526e-06 - 6 109.47 0.000547673 ----------------- Step 1200000 ----- CPU = 3381.1795 (sec) ---------------- -TotEng = -3459.0139 KinEng = 602.9378 Temp = 278.3575 -PotEng = -4061.9517 E_bond = 0.9485 E_angle = 6.8763 -E_dihed = 0.5146 E_impro = 0.0000 E_vdwl = 820.9619 -E_coul = 14593.8003 E_long = -19485.0534 Press = 864.5847 -Volume = 10900.0825 -SHAKE stats (type/ave/delta) on step 1205000 - 2 1.08999 2.33321e-06 - 4 0.944991 0 - 5 0.999991 9.38567e-06 - 6 109.47 0.000809347 ----------------- Step 1205000 ----- CPU = 3395.7576 (sec) ---------------- -TotEng = -3400.0194 KinEng = 665.5539 Temp = 307.2654 -PotEng = -4065.5734 E_bond = 0.7435 E_angle = 4.6429 -E_dihed = 0.3847 E_impro = 0.0000 E_vdwl = 810.8070 -E_coul = 14601.7037 E_long = -19483.8552 Press = 294.2747 -Volume = 11020.2044 -SHAKE stats (type/ave/delta) on step 1210000 - 2 1.08984 2.49112e-07 - 4 0.944864 0 - 5 0.999857 4.03051e-06 - 6 109.47 0.000368455 ----------------- Step 1210000 ----- CPU = 3409.6751 (sec) ---------------- -TotEng = -3369.1878 KinEng = 658.3998 Temp = 303.9626 -PotEng = -4027.5875 E_bond = 0.5997 E_angle = 4.1108 -E_dihed = 0.8566 E_impro = 0.0000 E_vdwl = 746.6511 -E_coul = 14705.1574 E_long = -19484.9631 Press = 3.0364 -Volume = 10759.8772 -SHAKE stats (type/ave/delta) on step 1215000 - 2 1.09007 6.52817e-06 - 4 0.945063 0 - 5 1.00007 1.44846e-05 - 6 109.47 0.0012072 ----------------- Step 1215000 ----- CPU = 3423.6813 (sec) ---------------- -TotEng = -3367.1459 KinEng = 651.4398 Temp = 300.7494 -PotEng = -4018.5857 E_bond = 0.5721 E_angle = 2.4218 -E_dihed = 0.0764 E_impro = 0.0000 E_vdwl = 787.4722 -E_coul = 14674.3729 E_long = -19483.5010 Press = 507.3826 -Volume = 10947.8309 -SHAKE stats (type/ave/delta) on step 1220000 - 2 1.08998 1.49776e-06 - 4 0.94498 0 - 5 0.999979 5.49943e-06 - 6 109.47 0.000760259 ----------------- Step 1220000 ----- CPU = 3438.3857 (sec) ---------------- -TotEng = -3418.3026 KinEng = 624.2599 Temp = 288.2013 -PotEng = -4042.5625 E_bond = 1.4774 E_angle = 3.0221 -E_dihed = 1.1447 E_impro = 0.0000 E_vdwl = 753.9775 -E_coul = 14682.6300 E_long = -19484.8142 Press = -497.9788 -Volume = 10888.7539 -SHAKE stats (type/ave/delta) on step 1225000 - 2 1.08999 1.1857e-06 - 4 0.944988 0 - 5 0.999988 6.22843e-06 - 6 109.47 0.00051078 ----------------- Step 1225000 ----- CPU = 3453.3268 (sec) ---------------- -TotEng = -3359.1407 KinEng = 669.3212 Temp = 309.0047 -PotEng = -4028.4619 E_bond = 0.0007 E_angle = 3.6964 -E_dihed = 1.0300 E_impro = 0.0000 E_vdwl = 725.3833 -E_coul = 14727.2309 E_long = -19485.8031 Press = -920.5369 -Volume = 11008.5673 -SHAKE stats (type/ave/delta) on step 1230000 - 2 1.08988 1.33088e-06 - 4 0.9449 0 - 5 0.999895 4.29445e-06 - 6 109.47 0.000432783 ----------------- Step 1230000 ----- CPU = 3467.6623 (sec) ---------------- -TotEng = -3356.3148 KinEng = 658.7539 Temp = 304.1261 -PotEng = -4015.0687 E_bond = 0.6759 E_angle = 3.4162 -E_dihed = 0.4751 E_impro = 0.0000 E_vdwl = 811.6865 -E_coul = 14654.7907 E_long = -19486.1131 Press = 1133.5164 -Volume = 10817.3460 -SHAKE stats (type/ave/delta) on step 1235000 - 2 1.09008 1.73146e-06 - 4 0.945069 0 - 5 1.00007 6.4444e-06 - 6 109.47 0.000521998 ----------------- Step 1235000 ----- CPU = 3481.5231 (sec) ---------------- -TotEng = -3360.5915 KinEng = 681.7122 Temp = 314.7252 -PotEng = -4042.3037 E_bond = 0.5972 E_angle = 2.5429 -E_dihed = 0.3537 E_impro = 0.0000 E_vdwl = 763.6519 -E_coul = 14674.5248 E_long = -19483.9743 Press = 17.5160 -Volume = 10772.4900 -SHAKE stats (type/ave/delta) on step 1240000 - 2 1.08995 2.28037e-07 - 4 0.944958 0 - 5 0.999956 4.03188e-06 - 6 109.47 0.000381019 ----------------- Step 1240000 ----- CPU = 3495.9640 (sec) ---------------- -TotEng = -3410.0997 KinEng = 651.7079 Temp = 300.8731 -PotEng = -4061.8076 E_bond = 0.2390 E_angle = 3.8541 -E_dihed = 0.1435 E_impro = 0.0000 E_vdwl = 776.6310 -E_coul = 14641.0013 E_long = -19483.6765 Press = -109.2325 -Volume = 11076.7335 -SHAKE stats (type/ave/delta) on step 1245000 - 2 1.08996 1.86469e-06 - 4 0.944966 0 - 5 0.999963 1.14154e-05 - 6 109.47 0.0012533 ----------------- Step 1245000 ----- CPU = 3509.9126 (sec) ---------------- -TotEng = -3440.9544 KinEng = 645.2929 Temp = 297.9116 -PotEng = -4086.2473 E_bond = 0.4297 E_angle = 2.1914 -E_dihed = 0.8746 E_impro = 0.0000 E_vdwl = 792.8913 -E_coul = 14600.5316 E_long = -19483.1659 Press = 179.5310 -Volume = 10839.4732 -SHAKE stats (type/ave/delta) on step 1250000 - 2 1.09019 2.26533e-06 - 4 0.945165 0 - 5 1.00018 7.16668e-06 - 6 109.47 0.000606744 ----------------- Step 1250000 ----- CPU = 3523.5819 (sec) ---------------- -TotEng = -3342.6522 KinEng = 654.3955 Temp = 302.1140 -PotEng = -3997.0478 E_bond = 2.3678 E_angle = 1.8833 -E_dihed = 1.1971 E_impro = 0.0000 E_vdwl = 750.8167 -E_coul = 14730.5109 E_long = -19483.8235 Press = -257.9407 -Volume = 11012.3435 -SHAKE stats (type/ave/delta) on step 1255000 - 2 1.09002 1.76194e-06 - 4 0.945017 0 - 5 1.00002 7.23204e-06 - 6 109.47 0.000846045 ----------------- Step 1255000 ----- CPU = 3536.3698 (sec) ---------------- -TotEng = -3297.1132 KinEng = 705.2298 Temp = 325.5825 -PotEng = -4002.3429 E_bond = 3.4332 E_angle = 4.3449 -E_dihed = 1.5606 E_impro = 0.0000 E_vdwl = 714.2620 -E_coul = 14760.1260 E_long = -19486.0697 Press = -348.2185 -Volume = 10777.5722 -SHAKE stats (type/ave/delta) on step 1260000 - 2 1.09002 2.73831e-06 - 4 0.945014 0 - 5 1.00002 8.86199e-06 - 6 109.47 0.000804115 ----------------- Step 1260000 ----- CPU = 3549.4029 (sec) ---------------- -TotEng = -3330.2517 KinEng = 655.7992 Temp = 302.7620 -PotEng = -3986.0509 E_bond = 0.1917 E_angle = 4.7298 -E_dihed = 0.9435 E_impro = 0.0000 E_vdwl = 714.2767 -E_coul = 14780.2424 E_long = -19486.4349 Press = -737.1539 -Volume = 11098.4519 -SHAKE stats (type/ave/delta) on step 1265000 - 2 1.08992 3.95273e-07 - 4 0.944928 0 - 5 0.999925 6.50921e-06 - 6 109.47 0.000457081 ----------------- Step 1265000 ----- CPU = 3562.8292 (sec) ---------------- -TotEng = -3323.7434 KinEng = 662.3372 Temp = 305.7804 -PotEng = -3986.0806 E_bond = 0.7911 E_angle = 2.6107 -E_dihed = 0.8137 E_impro = 0.0000 E_vdwl = 766.8029 -E_coul = 14726.7452 E_long = -19483.8443 Press = 617.0778 -Volume = 10816.5063 -SHAKE stats (type/ave/delta) on step 1270000 - 2 1.08998 4.38493e-07 - 4 0.944986 0 - 5 0.999986 5.18717e-06 - 6 109.47 0.000557517 ----------------- Step 1270000 ----- CPU = 3575.5883 (sec) ---------------- -TotEng = -3384.4993 KinEng = 661.6533 Temp = 305.4646 -PotEng = -4046.1526 E_bond = 0.8020 E_angle = 2.3744 -E_dihed = 0.8612 E_impro = 0.0000 E_vdwl = 736.0219 -E_coul = 14698.1701 E_long = -19484.3823 Press = -756.2956 -Volume = 11133.3266 -SHAKE stats (type/ave/delta) on step 1275000 - 2 1.09012 2.28063e-06 - 4 0.945102 0 - 5 1.00011 5.75214e-06 - 6 109.47 0.000595938 ----------------- Step 1275000 ----- CPU = 3588.7616 (sec) ---------------- -TotEng = -3353.8528 KinEng = 644.8166 Temp = 297.6917 -PotEng = -3998.6694 E_bond = 0.3992 E_angle = 4.2006 -E_dihed = 0.2718 E_impro = 0.0000 E_vdwl = 760.1387 -E_coul = 14719.2143 E_long = -19482.8939 Press = -709.9298 -Volume = 11357.5405 -SHAKE stats (type/ave/delta) on step 1280000 - 2 1.08992 1.33871e-06 - 4 0.944932 0 - 5 0.999929 4.08399e-06 - 6 109.47 0.000407493 ----------------- Step 1280000 ----- CPU = 3603.0304 (sec) ---------------- -TotEng = -3363.5787 KinEng = 687.5505 Temp = 317.4206 -PotEng = -4051.1292 E_bond = 0.6122 E_angle = 2.4063 -E_dihed = 0.1494 E_impro = 0.0000 E_vdwl = 803.1325 -E_coul = 14627.8670 E_long = -19485.2967 Press = 58.2170 -Volume = 11227.1748 -SHAKE stats (type/ave/delta) on step 1285000 - 2 1.08995 1.74021e-06 - 4 0.944955 0 - 5 0.999951 6.23507e-06 - 6 109.47 0.00066771 ----------------- Step 1285000 ----- CPU = 3617.4898 (sec) ---------------- -TotEng = -3402.3079 KinEng = 640.7534 Temp = 295.8158 -PotEng = -4043.0613 E_bond = 0.4023 E_angle = 3.3215 -E_dihed = 0.7482 E_impro = 0.0000 E_vdwl = 826.0677 -E_coul = 14609.4043 E_long = -19483.0053 Press = 823.5165 -Volume = 11058.8478 -SHAKE stats (type/ave/delta) on step 1290000 - 2 1.09007 8.73431e-07 - 4 0.94506 0 - 5 1.00006 4.26259e-06 - 6 109.47 0.000366682 ----------------- Step 1290000 ----- CPU = 3632.0859 (sec) ---------------- -TotEng = -3327.7787 KinEng = 691.9581 Temp = 319.4554 -PotEng = -4019.7368 E_bond = 0.8238 E_angle = 4.5762 -E_dihed = 0.9910 E_impro = 0.0000 E_vdwl = 775.5572 -E_coul = 14684.5132 E_long = -19486.1982 Press = 249.9295 -Volume = 10993.0534 -SHAKE stats (type/ave/delta) on step 1295000 - 2 1.09008 1.13278e-06 - 4 0.945068 0 - 5 1.00007 3.4882e-06 - 6 109.47 0.000363317 ----------------- Step 1295000 ----- CPU = 3646.4789 (sec) ---------------- -TotEng = -3406.0175 KinEng = 625.6104 Temp = 288.8247 -PotEng = -4031.6279 E_bond = 1.1254 E_angle = 3.1730 -E_dihed = 1.8031 E_impro = 0.0000 E_vdwl = 761.0633 -E_coul = 14687.3626 E_long = -19486.1555 Press = -233.0086 -Volume = 10976.7189 -SHAKE stats (type/ave/delta) on step 1300000 - 2 1.08986 1.71287e-06 - 4 0.94488 0 - 5 0.999874 7.07523e-06 - 6 109.47 0.000610976 ----------------- Step 1300000 ----- CPU = 3660.5093 (sec) ---------------- -TotEng = -3341.7234 KinEng = 660.3693 Temp = 304.8719 -PotEng = -4002.0928 E_bond = 0.6430 E_angle = 3.0133 -E_dihed = 0.1064 E_impro = 0.0000 E_vdwl = 765.0376 -E_coul = 14715.5356 E_long = -19486.4286 Press = 515.8227 -Volume = 10787.0399 -SHAKE stats (type/ave/delta) on step 1305000 - 2 1.08993 1.7646e-07 - 4 0.944942 0 - 5 0.999939 3.9577e-06 - 6 109.47 0.000388271 ----------------- Step 1305000 ----- CPU = 3674.8269 (sec) ---------------- -TotEng = -3358.3054 KinEng = 638.3261 Temp = 294.6952 -PotEng = -3996.6315 E_bond = 0.7841 E_angle = 5.2268 -E_dihed = 2.8158 E_impro = 0.0000 E_vdwl = 766.0040 -E_coul = 14712.5172 E_long = -19483.9794 Press = 428.1862 -Volume = 10925.8622 -SHAKE stats (type/ave/delta) on step 1310000 - 2 1.08999 1.90371e-06 - 4 0.944995 1.66533e-15 - 5 0.999996 6.00278e-06 - 6 109.47 0.000554039 ----------------- Step 1310000 ----- CPU = 3689.1535 (sec) ---------------- -TotEng = -3353.9001 KinEng = 654.0759 Temp = 301.9664 -PotEng = -4007.9760 E_bond = 2.0117 E_angle = 2.6402 -E_dihed = 0.6346 E_impro = 0.0000 E_vdwl = 750.5438 -E_coul = 14721.2430 E_long = -19485.0492 Press = 150.4498 -Volume = 10833.3547 -SHAKE stats (type/ave/delta) on step 1315000 - 2 1.09009 6.41769e-06 - 4 0.945073 0 - 5 1.00008 1.93633e-05 - 6 109.47 0.00106993 ----------------- Step 1315000 ----- CPU = 3703.5723 (sec) ---------------- -TotEng = -3374.0383 KinEng = 660.8522 Temp = 305.0948 -PotEng = -4034.8905 E_bond = 0.1881 E_angle = 4.4585 -E_dihed = 1.0875 E_impro = 0.0000 E_vdwl = 750.3689 -E_coul = 14692.7112 E_long = -19483.7048 Press = -674.1356 -Volume = 11062.9524 -SHAKE stats (type/ave/delta) on step 1320000 - 2 1.08987 1.499e-06 - 4 0.944886 0 - 5 0.99988 5.50726e-06 - 6 109.47 0.000494874 ----------------- Step 1320000 ----- CPU = 3718.4361 (sec) ---------------- -TotEng = -3427.6130 KinEng = 672.2488 Temp = 310.3563 -PotEng = -4099.8618 E_bond = 0.6985 E_angle = 4.9740 -E_dihed = 2.3426 E_impro = 0.0000 E_vdwl = 814.4547 -E_coul = 14563.5085 E_long = -19485.8401 Press = 1026.3708 -Volume = 10706.2739 -SHAKE stats (type/ave/delta) on step 1325000 - 2 1.08994 6.1306e-07 - 4 0.944951 0 - 5 0.999949 6.53053e-06 - 6 109.47 0.000482855 ----------------- Step 1325000 ----- CPU = 3734.1507 (sec) ---------------- -TotEng = -3403.6990 KinEng = 657.6373 Temp = 303.6106 -PotEng = -4061.3363 E_bond = 0.9432 E_angle = 4.6475 -E_dihed = 1.6738 E_impro = 0.0000 E_vdwl = 802.3902 -E_coul = 14612.6256 E_long = -19483.6166 Press = 301.9424 -Volume = 10954.4678 -SHAKE stats (type/ave/delta) on step 1330000 - 2 1.09008 1.02631e-07 - 4 0.945066 0 - 5 1.00007 3.75007e-06 - 6 109.47 0.000382908 ----------------- Step 1330000 ----- CPU = 3748.1753 (sec) ---------------- -TotEng = -3333.4300 KinEng = 664.6388 Temp = 306.8429 -PotEng = -3998.0688 E_bond = 0.0287 E_angle = 6.1989 -E_dihed = 1.5121 E_impro = 0.0000 E_vdwl = 776.0321 -E_coul = 14704.0934 E_long = -19485.9340 Press = 125.5592 -Volume = 11059.0987 -SHAKE stats (type/ave/delta) on step 1335000 - 2 1.09002 1.76173e-07 - 4 0.945016 0 - 5 1.00002 4.15251e-06 - 6 109.47 0.0003781 ----------------- Step 1335000 ----- CPU = 3762.5207 (sec) ---------------- -TotEng = -3409.3566 KinEng = 649.0663 Temp = 299.6536 -PotEng = -4058.4228 E_bond = 3.5907 E_angle = 6.0971 -E_dihed = 0.8623 E_impro = 0.0000 E_vdwl = 780.2265 -E_coul = 14633.8831 E_long = -19483.0825 Press = 122.8521 -Volume = 10803.7392 -SHAKE stats (type/ave/delta) on step 1340000 - 2 1.08985 1.40365e-06 - 4 0.944873 0 - 5 0.999867 7.0551e-06 - 6 109.47 0.000553951 ----------------- Step 1340000 ----- CPU = 3776.4787 (sec) ---------------- -TotEng = -3362.9822 KinEng = 669.7065 Temp = 309.1825 -PotEng = -4032.6887 E_bond = 2.3306 E_angle = 4.6722 -E_dihed = 0.9734 E_impro = 0.0000 E_vdwl = 766.2977 -E_coul = 14674.2811 E_long = -19481.2437 Press = -259.0766 -Volume = 10956.1205 -SHAKE stats (type/ave/delta) on step 1345000 - 2 1.08992 4.76889e-06 - 4 0.94493 1.11022e-16 - 5 0.999926 1.06042e-05 - 6 109.47 0.000821983 ----------------- Step 1345000 ----- CPU = 3790.7853 (sec) ---------------- -TotEng = -3395.9660 KinEng = 619.9882 Temp = 286.2292 -PotEng = -4015.9542 E_bond = 0.1207 E_angle = 4.7446 -E_dihed = 0.2472 E_impro = 0.0000 E_vdwl = 741.2220 -E_coul = 14721.4267 E_long = -19483.7154 Press = -182.2590 -Volume = 10773.9679 -SHAKE stats (type/ave/delta) on step 1350000 - 2 1.09001 1.1677e-06 - 4 0.945008 1.11022e-15 - 5 1.00001 4.65527e-06 - 6 109.47 0.00052736 ----------------- Step 1350000 ----- CPU = 3804.8556 (sec) ---------------- -TotEng = -3385.7739 KinEng = 633.7439 Temp = 292.5798 -PotEng = -4019.5178 E_bond = 0.1434 E_angle = 7.1695 -E_dihed = 0.3543 E_impro = 0.0000 E_vdwl = 730.0278 -E_coul = 14725.0709 E_long = -19482.2837 Press = -605.4550 -Volume = 10921.0008 -SHAKE stats (type/ave/delta) on step 1355000 - 2 1.09005 1.17892e-06 - 4 0.945044 2.77556e-15 - 5 1.00005 6.67609e-06 - 6 109.47 0.000558054 ----------------- Step 1355000 ----- CPU = 3818.8581 (sec) ---------------- -TotEng = -3421.4230 KinEng = 629.5626 Temp = 290.6494 -PotEng = -4050.9856 E_bond = 0.1448 E_angle = 3.0056 -E_dihed = 2.7642 E_impro = 0.0000 E_vdwl = 725.2333 -E_coul = 14704.4833 E_long = -19486.6168 Press = -1034.5995 -Volume = 10920.0122 -SHAKE stats (type/ave/delta) on step 1360000 - 2 1.09005 1.04976e-06 - 4 0.945048 0 - 5 1.00005 8.99357e-06 - 6 109.47 0.000664058 ----------------- Step 1360000 ----- CPU = 3833.1961 (sec) ---------------- -TotEng = -3422.8538 KinEng = 633.8589 Temp = 292.6328 -PotEng = -4056.7127 E_bond = 0.5097 E_angle = 2.8877 -E_dihed = 0.1409 E_impro = 0.0000 E_vdwl = 800.2572 -E_coul = 14621.8685 E_long = -19482.3765 Press = 401.0779 -Volume = 10810.6811 -SHAKE stats (type/ave/delta) on step 1365000 - 2 1.08989 3.40779e-06 - 4 0.944908 0 - 5 0.999903 6.97532e-06 - 6 109.47 0.000663068 ----------------- Step 1365000 ----- CPU = 3847.1056 (sec) ---------------- -TotEng = -3337.8834 KinEng = 697.9657 Temp = 322.2289 -PotEng = -4035.8491 E_bond = 0.4260 E_angle = 2.1806 -E_dihed = 0.6497 E_impro = 0.0000 E_vdwl = 757.5656 -E_coul = 14687.7403 E_long = -19484.4113 Press = -299.0424 -Volume = 10900.4395 -SHAKE stats (type/ave/delta) on step 1370000 - 2 1.09004 2.39076e-06 - 4 0.945037 0 - 5 1.00004 1.42795e-05 - 6 109.47 0.000901124 ----------------- Step 1370000 ----- CPU = 3861.3248 (sec) ---------------- -TotEng = -3344.6197 KinEng = 667.5354 Temp = 308.1802 -PotEng = -4012.1551 E_bond = 0.2378 E_angle = 1.9462 -E_dihed = 2.4182 E_impro = 0.0000 E_vdwl = 742.8694 -E_coul = 14721.8550 E_long = -19481.4817 Press = -613.6710 -Volume = 11081.7737 -SHAKE stats (type/ave/delta) on step 1375000 - 2 1.08997 1.17779e-07 - 4 0.944977 0 - 5 0.999976 3.74392e-06 - 6 109.47 0.000357899 ----------------- Step 1375000 ----- CPU = 3875.1023 (sec) ---------------- -TotEng = -3326.8225 KinEng = 672.8762 Temp = 310.6459 -PotEng = -3999.6987 E_bond = 0.1779 E_angle = 4.5584 -E_dihed = 1.5886 E_impro = 0.0000 E_vdwl = 732.0364 -E_coul = 14745.2494 E_long = -19483.3095 Press = -838.4216 -Volume = 11255.3077 -SHAKE stats (type/ave/delta) on step 1380000 - 2 1.08994 1.33187e-07 - 4 0.944947 0 - 5 0.999945 3.51734e-06 - 6 109.47 0.000345827 ----------------- Step 1380000 ----- CPU = 3888.1092 (sec) ---------------- -TotEng = -3389.2772 KinEng = 644.5179 Temp = 297.5538 -PotEng = -4033.7951 E_bond = 1.0306 E_angle = 3.8940 -E_dihed = 1.3170 E_impro = 0.0000 E_vdwl = 812.6346 -E_coul = 14631.6586 E_long = -19484.3300 Press = 1142.1462 -Volume = 10868.9964 -SHAKE stats (type/ave/delta) on step 1385000 - 2 1.09003 1.09619e-06 - 4 0.945026 0 - 5 1.00003 8.16918e-06 - 6 109.47 0.000600036 ----------------- Step 1385000 ----- CPU = 3901.1559 (sec) ---------------- -TotEng = -3368.3285 KinEng = 657.7559 Temp = 303.6654 -PotEng = -4026.0845 E_bond = 0.0635 E_angle = 3.3524 -E_dihed = 0.2268 E_impro = 0.0000 E_vdwl = 732.4619 -E_coul = 14721.4743 E_long = -19483.6634 Press = -801.3744 -Volume = 11061.6731 -SHAKE stats (type/ave/delta) on step 1390000 - 2 1.08995 6.16932e-08 - 4 0.94496 0 - 5 0.999959 3.49717e-06 - 6 109.47 0.000359542 ----------------- Step 1390000 ----- CPU = 3914.4786 (sec) ---------------- -TotEng = -3355.5881 KinEng = 649.7128 Temp = 299.9521 -PotEng = -4005.3009 E_bond = 2.0064 E_angle = 2.1112 -E_dihed = 0.3201 E_impro = 0.0000 E_vdwl = 779.2070 -E_coul = 14696.7782 E_long = -19485.7239 Press = 537.4267 -Volume = 11012.8823 -SHAKE stats (type/ave/delta) on step 1395000 - 2 1.09007 8.12579e-06 - 4 0.945064 0 - 5 1.00007 1.17777e-05 - 6 109.47 0.00111526 ----------------- Step 1395000 ----- CPU = 3927.2034 (sec) ---------------- -TotEng = -3359.7317 KinEng = 652.3709 Temp = 301.1792 -PotEng = -4012.1026 E_bond = 1.3084 E_angle = 2.4483 -E_dihed = 0.4372 E_impro = 0.0000 E_vdwl = 777.8360 -E_coul = 14691.5463 E_long = -19485.6788 Press = 351.9169 -Volume = 10865.2422 -SHAKE stats (type/ave/delta) on step 1400000 - 2 1.09003 1.19547e-07 - 4 0.945026 0 - 5 1.00003 5.79688e-06 - 6 109.47 0.000544269 ----------------- Step 1400000 ----- CPU = 3940.5995 (sec) ---------------- -TotEng = -3371.4685 KinEng = 638.1269 Temp = 294.6032 -PotEng = -4009.5954 E_bond = 1.1045 E_angle = 1.7435 -E_dihed = 1.6715 E_impro = 0.0000 E_vdwl = 690.1775 -E_coul = 14779.2346 E_long = -19483.5270 Press = -1577.3281 -Volume = 11001.6842 -SHAKE stats (type/ave/delta) on step 1405000 - 2 1.08999 1.06895e-06 - 4 0.944994 0 - 5 0.999994 4.46786e-06 - 6 109.47 0.000443579 ----------------- Step 1405000 ----- CPU = 3954.4323 (sec) ---------------- -TotEng = -3345.4013 KinEng = 656.2687 Temp = 302.9787 -PotEng = -4001.6700 E_bond = 0.3844 E_angle = 2.1630 -E_dihed = 2.5951 E_impro = 0.0000 E_vdwl = 772.8244 -E_coul = 14702.7913 E_long = -19482.4283 Press = 729.7915 -Volume = 10915.3409 -SHAKE stats (type/ave/delta) on step 1410000 - 2 1.08988 8.04352e-07 - 4 0.944892 0 - 5 0.999886 5.7308e-06 - 6 109.47 0.000465313 ----------------- Step 1410000 ----- CPU = 3969.2144 (sec) ---------------- -TotEng = -3410.7206 KinEng = 660.6199 Temp = 304.9876 -PotEng = -4071.3405 E_bond = 0.4705 E_angle = 5.1771 -E_dihed = 0.8555 E_impro = 0.0000 E_vdwl = 823.3450 -E_coul = 14581.1521 E_long = -19482.3408 Press = 1224.9569 -Volume = 10744.3533 -SHAKE stats (type/ave/delta) on step 1415000 - 2 1.09003 6.18205e-07 - 4 0.945029 0 - 5 1.00003 6.02411e-06 - 6 109.47 0.000506077 ----------------- Step 1415000 ----- CPU = 3983.7105 (sec) ---------------- -TotEng = -3400.3325 KinEng = 646.4395 Temp = 298.4409 -PotEng = -4046.7720 E_bond = 0.6219 E_angle = 3.9126 -E_dihed = 1.5609 E_impro = 0.0000 E_vdwl = 746.5391 -E_coul = 14685.9603 E_long = -19485.3668 Press = -682.4457 -Volume = 10904.4232 -SHAKE stats (type/ave/delta) on step 1420000 - 2 1.09004 1.80774e-06 - 4 0.945034 0 - 5 1.00004 6.73672e-06 - 6 109.47 0.00069365 ----------------- Step 1420000 ----- CPU = 3998.8106 (sec) ---------------- -TotEng = -3370.5336 KinEng = 646.1622 Temp = 298.3129 -PotEng = -4016.6958 E_bond = 1.7384 E_angle = 1.5330 -E_dihed = 1.2035 E_impro = 0.0000 E_vdwl = 786.8754 -E_coul = 14676.4284 E_long = -19484.4745 Press = 644.0800 -Volume = 10788.8302 -SHAKE stats (type/ave/delta) on step 1425000 - 2 1.09013 2.03758e-06 - 4 0.945108 0 - 5 1.00012 4.77956e-06 - 6 109.47 0.000525327 ----------------- Step 1425000 ----- CPU = 4013.4579 (sec) ---------------- -TotEng = -3331.7676 KinEng = 675.2846 Temp = 311.7578 -PotEng = -4007.0522 E_bond = 0.0896 E_angle = 1.9899 -E_dihed = 0.4949 E_impro = 0.0000 E_vdwl = 772.6800 -E_coul = 14702.1769 E_long = -19484.4835 Press = -28.7955 -Volume = 11154.2581 -SHAKE stats (type/ave/delta) on step 1430000 - 2 1.09002 8.92235e-07 - 4 0.945022 0 - 5 1.00002 6.54855e-06 - 6 109.47 0.000518781 ----------------- Step 1430000 ----- CPU = 4028.4025 (sec) ---------------- -TotEng = -3376.4601 KinEng = 675.5449 Temp = 311.8779 -PotEng = -4052.0050 E_bond = 0.0335 E_angle = 3.1828 -E_dihed = 0.6523 E_impro = 0.0000 E_vdwl = 791.6943 -E_coul = 14636.2153 E_long = -19483.7831 Press = 395.0470 -Volume = 10954.1522 -SHAKE stats (type/ave/delta) on step 1435000 - 2 1.09005 5.11129e-06 - 4 0.94504 0 - 5 1.00005 8.77757e-06 - 6 109.47 0.000831688 ----------------- Step 1435000 ----- CPU = 4042.4229 (sec) ---------------- -TotEng = -3318.3350 KinEng = 659.1822 Temp = 304.3238 -PotEng = -3977.5172 E_bond = 0.3430 E_angle = 3.4926 -E_dihed = 0.8898 E_impro = 0.0000 E_vdwl = 776.4025 -E_coul = 14724.0451 E_long = -19482.6903 Press = 851.8350 -Volume = 10856.3431 -SHAKE stats (type/ave/delta) on step 1440000 - 2 1.08999 4.02486e-07 - 4 0.944992 0 - 5 0.999993 6.10279e-06 - 6 109.47 0.000441249 ----------------- Step 1440000 ----- CPU = 4056.5977 (sec) ---------------- -TotEng = -3347.5921 KinEng = 649.8300 Temp = 300.0062 -PotEng = -3997.4221 E_bond = 0.0981 E_angle = 6.4881 -E_dihed = 0.9991 E_impro = 0.0000 E_vdwl = 809.3894 -E_coul = 14670.7022 E_long = -19485.0989 Press = 943.9240 -Volume = 11041.5913 -SHAKE stats (type/ave/delta) on step 1445000 - 2 1.08986 2.8331e-07 - 4 0.944881 0 - 5 0.999875 3.68155e-06 - 6 109.47 0.000366099 ----------------- Step 1445000 ----- CPU = 4071.7958 (sec) ---------------- -TotEng = -3324.3487 KinEng = 651.1002 Temp = 300.5926 -PotEng = -3975.4489 E_bond = 0.0097 E_angle = 3.3367 -E_dihed = 1.1294 E_impro = 0.0000 E_vdwl = 755.4832 -E_coul = 14748.7016 E_long = -19484.1096 Press = -228.1525 -Volume = 11122.3438 -SHAKE stats (type/ave/delta) on step 1450000 - 2 1.09002 4.65518e-07 - 4 0.945014 0 - 5 1.00002 4.36326e-06 - 6 109.47 0.000432215 ----------------- Step 1450000 ----- CPU = 4086.2733 (sec) ---------------- -TotEng = -3382.9464 KinEng = 642.5175 Temp = 296.6302 -PotEng = -4025.4639 E_bond = 0.4609 E_angle = 2.2900 -E_dihed = 0.9770 E_impro = 0.0000 E_vdwl = 738.9801 -E_coul = 14717.4952 E_long = -19485.6670 Press = -526.3818 -Volume = 10901.4744 -SHAKE stats (type/ave/delta) on step 1455000 - 2 1.08991 7.46781e-07 - 4 0.944922 0 - 5 0.999918 6.62579e-06 - 6 109.47 0.000456941 ----------------- Step 1455000 ----- CPU = 4099.9024 (sec) ---------------- -TotEng = -3340.0232 KinEng = 664.8196 Temp = 306.9264 -PotEng = -4004.8428 E_bond = 0.0303 E_angle = 4.8972 -E_dihed = 0.6508 E_impro = 0.0000 E_vdwl = 749.2811 -E_coul = 14723.5741 E_long = -19483.2763 Press = -218.7498 -Volume = 11015.0799 -SHAKE stats (type/ave/delta) on step 1460000 - 2 1.09012 3.13507e-07 - 4 0.945105 0 - 5 1.00011 3.82125e-06 - 6 109.47 0.000394015 ----------------- Step 1460000 ----- CPU = 4113.8468 (sec) ---------------- -TotEng = -3309.4810 KinEng = 668.6485 Temp = 308.6941 -PotEng = -3978.1295 E_bond = 0.4423 E_angle = 4.9397 -E_dihed = 0.5898 E_impro = 0.0000 E_vdwl = 786.7574 -E_coul = 14712.8316 E_long = -19483.6903 Press = 183.3447 -Volume = 11286.7538 -SHAKE stats (type/ave/delta) on step 1465000 - 2 1.08992 1.07965e-06 - 4 0.944926 0 - 5 0.999923 7.41678e-06 - 6 109.47 0.000636077 ----------------- Step 1465000 ----- CPU = 4127.7959 (sec) ---------------- -TotEng = -3411.3724 KinEng = 607.1771 Temp = 280.3147 -PotEng = -4018.5495 E_bond = 0.0114 E_angle = 7.2268 -E_dihed = 1.4909 E_impro = 0.0000 E_vdwl = 764.6532 -E_coul = 14693.7358 E_long = -19485.6675 Press = 184.7204 -Volume = 10766.1391 -SHAKE stats (type/ave/delta) on step 1470000 - 2 1.09015 2.56483e-06 - 4 0.945129 0 - 5 1.00014 1.02439e-05 - 6 109.47 0.000719119 ----------------- Step 1470000 ----- CPU = 4141.7628 (sec) ---------------- -TotEng = -3379.1849 KinEng = 618.4272 Temp = 285.5085 -PotEng = -3997.6121 E_bond = 0.6495 E_angle = 4.8943 -E_dihed = 0.2507 E_impro = 0.0000 E_vdwl = 726.2153 -E_coul = 14754.1189 E_long = -19483.7408 Press = -257.9562 -Volume = 10952.6616 -SHAKE stats (type/ave/delta) on step 1475000 - 2 1.08995 4.45013e-06 - 4 0.944959 0 - 5 0.999956 8.66965e-06 - 6 109.47 0.000855511 ----------------- Step 1475000 ----- CPU = 4155.7186 (sec) ---------------- -TotEng = -3416.8113 KinEng = 669.7806 Temp = 309.2168 -PotEng = -4086.5919 E_bond = 2.4446 E_angle = 3.7545 -E_dihed = 1.0970 E_impro = 0.0000 E_vdwl = 764.1430 -E_coul = 14628.0422 E_long = -19486.0733 Press = -829.9826 -Volume = 10895.5017 -SHAKE stats (type/ave/delta) on step 1480000 - 2 1.09001 2.99155e-06 - 4 0.945014 0 - 5 1.00001 7.95434e-06 - 6 109.47 0.000705634 ----------------- Step 1480000 ----- CPU = 4169.4995 (sec) ---------------- -TotEng = -3392.5807 KinEng = 649.0074 Temp = 299.6264 -PotEng = -4041.5881 E_bond = 0.8814 E_angle = 2.1184 -E_dihed = 1.8488 E_impro = 0.0000 E_vdwl = 725.4067 -E_coul = 14713.4097 E_long = -19485.2531 Press = -927.1322 -Volume = 10977.4047 -SHAKE stats (type/ave/delta) on step 1485000 - 2 1.09 2.03449e-06 - 4 0.945003 1.55431e-15 - 5 1 8.52784e-06 - 6 109.47 0.000776648 ----------------- Step 1485000 ----- CPU = 4183.3527 (sec) ---------------- -TotEng = -3357.5721 KinEng = 678.2935 Temp = 313.1469 -PotEng = -4035.8656 E_bond = 0.0992 E_angle = 3.5882 -E_dihed = 0.6014 E_impro = 0.0000 E_vdwl = 796.2714 -E_coul = 14649.1659 E_long = -19485.5917 Press = 655.6589 -Volume = 10945.0714 -SHAKE stats (type/ave/delta) on step 1490000 - 2 1.09003 8.46867e-07 - 4 0.94502 0 - 5 1.00002 7.61931e-06 - 6 109.47 0.000633759 ----------------- Step 1490000 ----- CPU = 4197.5235 (sec) ---------------- -TotEng = -3375.8146 KinEng = 629.7769 Temp = 290.7483 -PotEng = -4005.5915 E_bond = 0.0829 E_angle = 3.5139 -E_dihed = 2.8173 E_impro = 0.0000 E_vdwl = 730.3397 -E_coul = 14744.4896 E_long = -19486.8348 Press = -397.4267 -Volume = 10910.4029 -SHAKE stats (type/ave/delta) on step 1495000 - 2 1.08996 8.48007e-07 - 4 0.944961 1.55431e-15 - 5 0.99996 5.82476e-06 - 6 109.47 0.000553665 ----------------- Step 1495000 ----- CPU = 4211.5227 (sec) ---------------- -TotEng = -3362.1826 KinEng = 680.5692 Temp = 314.1975 -PotEng = -4042.7518 E_bond = 0.8129 E_angle = 1.6437 -E_dihed = 0.9764 E_impro = 0.0000 E_vdwl = 722.1973 -E_coul = 14714.9315 E_long = -19483.3137 Press = -1337.7135 -Volume = 11249.7598 -SHAKE stats (type/ave/delta) on step 1500000 - 2 1.0901 9.54091e-07 - 4 0.945089 0 - 5 1.00009 5.50525e-06 - 6 109.47 0.000531463 ----------------- Step 1500000 ----- CPU = 4225.4191 (sec) ---------------- -TotEng = -3366.8158 KinEng = 649.4032 Temp = 299.8091 -PotEng = -4016.2190 E_bond = 0.5347 E_angle = 5.6965 -E_dihed = 1.2075 E_impro = 0.0000 E_vdwl = 741.6229 -E_coul = 14719.7279 E_long = -19485.0085 Press = -445.1616 -Volume = 11121.1469 -SHAKE stats (type/ave/delta) on step 1505000 - 2 1.08984 1.56325e-06 - 4 0.944864 1.66533e-15 - 5 0.999858 4.42774e-06 - 6 109.47 0.000519495 ----------------- Step 1505000 ----- CPU = 4238.2001 (sec) ---------------- -TotEng = -3406.0622 KinEng = 639.0947 Temp = 295.0500 -PotEng = -4045.1568 E_bond = 0.6927 E_angle = 3.2245 -E_dihed = 0.1333 E_impro = 0.0000 E_vdwl = 789.5816 -E_coul = 14646.3176 E_long = -19485.1065 Press = 108.2792 -Volume = 10906.8359 -SHAKE stats (type/ave/delta) on step 1510000 - 2 1.09003 2.29577e-06 - 4 0.945025 9.99201e-16 - 5 1.00003 1.73212e-05 - 6 109.47 0.00147217 ----------------- Step 1510000 ----- CPU = 4251.6541 (sec) ---------------- -TotEng = -3322.0173 KinEng = 700.6385 Temp = 323.4629 -PotEng = -4022.6558 E_bond = 1.3118 E_angle = 4.2040 -E_dihed = 0.0994 E_impro = 0.0000 E_vdwl = 771.9475 -E_coul = 14684.6728 E_long = -19484.8915 Press = 65.1232 -Volume = 10832.1849 -SHAKE stats (type/ave/delta) on step 1515000 - 2 1.08995 1.91543e-06 - 4 0.94496 0 - 5 0.999958 7.7367e-06 - 6 109.47 0.000527965 ----------------- Step 1515000 ----- CPU = 4265.7092 (sec) ---------------- -TotEng = -3411.6872 KinEng = 646.4896 Temp = 298.4640 -PotEng = -4058.1768 E_bond = 0.2365 E_angle = 3.7119 -E_dihed = 0.2327 E_impro = 0.0000 E_vdwl = 827.5734 -E_coul = 14594.5500 E_long = -19484.4813 Press = 1031.0911 -Volume = 10768.5286 -SHAKE stats (type/ave/delta) on step 1520000 - 2 1.09012 1.15574e-06 - 4 0.945103 0 - 5 1.00011 3.58108e-06 - 6 109.47 0.000376876 ----------------- Step 1520000 ----- CPU = 4278.7354 (sec) ---------------- -TotEng = -3434.2297 KinEng = 610.2098 Temp = 281.7148 -PotEng = -4044.4395 E_bond = 1.1872 E_angle = 4.7678 -E_dihed = 0.2938 E_impro = 0.0000 E_vdwl = 801.0760 -E_coul = 14633.7063 E_long = -19485.4706 Press = 266.6870 -Volume = 11037.6405 -SHAKE stats (type/ave/delta) on step 1525000 - 2 1.09002 1.28568e-06 - 4 0.945015 0 - 5 1.00002 6.02784e-06 - 6 109.47 0.000548402 ----------------- Step 1525000 ----- CPU = 4291.4084 (sec) ---------------- -TotEng = -3343.0908 KinEng = 656.9650 Temp = 303.3002 -PotEng = -4000.0557 E_bond = 0.5071 E_angle = 3.8896 -E_dihed = 1.5030 E_impro = 0.0000 E_vdwl = 680.3089 -E_coul = 14799.7158 E_long = -19485.9801 Press = -1440.7707 -Volume = 10993.5461 -SHAKE stats (type/ave/delta) on step 1530000 - 2 1.09004 4.35219e-06 - 4 0.945034 0 - 5 1.00004 1.23383e-05 - 6 109.47 0.000941551 ----------------- Step 1530000 ----- CPU = 4304.9601 (sec) ---------------- -TotEng = -3396.2160 KinEng = 637.3412 Temp = 294.2405 -PotEng = -4033.5572 E_bond = 0.2314 E_angle = 6.6034 -E_dihed = 0.1983 E_impro = 0.0000 E_vdwl = 835.8518 -E_coul = 14609.4576 E_long = -19485.8997 Press = 1189.6383 -Volume = 11116.1268 -SHAKE stats (type/ave/delta) on step 1535000 - 2 1.08985 1.14505e-06 - 4 0.94487 0 - 5 0.999862 4.51137e-06 - 6 109.47 0.000440649 ----------------- Step 1535000 ----- CPU = 4319.5270 (sec) ---------------- -TotEng = -3365.8187 KinEng = 656.5311 Temp = 303.0999 -PotEng = -4022.3498 E_bond = 0.3255 E_angle = 4.8947 -E_dihed = 0.0921 E_impro = 0.0000 E_vdwl = 741.8463 -E_coul = 14715.4678 E_long = -19484.9762 Press = -539.2354 -Volume = 11090.4751 -SHAKE stats (type/ave/delta) on step 1540000 - 2 1.08989 7.07889e-06 - 4 0.944903 0 - 5 0.999896 8.16019e-06 - 6 109.47 0.000998153 ----------------- Step 1540000 ----- CPU = 4332.7240 (sec) ---------------- -TotEng = -3350.8153 KinEng = 653.1609 Temp = 301.5440 -PotEng = -4003.9762 E_bond = 0.0762 E_angle = 4.1548 -E_dihed = 0.1306 E_impro = 0.0000 E_vdwl = 748.3097 -E_coul = 14727.9173 E_long = -19484.5649 Press = -29.6326 -Volume = 10875.5590 -SHAKE stats (type/ave/delta) on step 1545000 - 2 1.08989 2.49806e-06 - 4 0.944902 0 - 5 0.999898 9.45714e-06 - 6 109.47 0.000969082 ----------------- Step 1545000 ----- CPU = 4346.3187 (sec) ---------------- -TotEng = -3426.8910 KinEng = 646.9044 Temp = 298.6555 -PotEng = -4073.7954 E_bond = 0.4489 E_angle = 3.5806 -E_dihed = 0.5169 E_impro = 0.0000 E_vdwl = 740.3276 -E_coul = 14666.3554 E_long = -19485.0247 Press = -742.4680 -Volume = 10809.5936 -SHAKE stats (type/ave/delta) on step 1550000 - 2 1.09001 1.06221e-06 - 4 0.945005 0 - 5 1.00001 4.35357e-06 - 6 109.47 0.00050585 ----------------- Step 1550000 ----- CPU = 4360.0594 (sec) ---------------- -TotEng = -3375.5465 KinEng = 639.7946 Temp = 295.3732 -PotEng = -4015.3412 E_bond = 0.1650 E_angle = 8.2837 -E_dihed = 0.2848 E_impro = 0.0000 E_vdwl = 772.6284 -E_coul = 14687.7943 E_long = -19484.4973 Press = -121.7940 -Volume = 11094.1675 -SHAKE stats (type/ave/delta) on step 1555000 - 2 1.08996 2.4582e-06 - 4 0.944967 0 - 5 0.999967 1.55349e-05 - 6 109.47 0.00161768 ----------------- Step 1555000 ----- CPU = 4374.3094 (sec) ---------------- -TotEng = -3386.2964 KinEng = 669.5724 Temp = 309.1207 -PotEng = -4055.8688 E_bond = 0.2181 E_angle = 3.6500 -E_dihed = 0.4039 E_impro = 0.0000 E_vdwl = 810.5271 -E_coul = 14611.4321 E_long = -19482.1001 Press = 465.2508 -Volume = 11025.3853 -SHAKE stats (type/ave/delta) on step 1560000 - 2 1.09004 1.78702e-06 - 4 0.945032 0 - 5 1.00003 9.56501e-06 - 6 109.47 0.000775996 ----------------- Step 1560000 ----- CPU = 4388.6054 (sec) ---------------- -TotEng = -3390.2180 KinEng = 640.5475 Temp = 295.7207 -PotEng = -4030.7655 E_bond = 0.6189 E_angle = 6.5120 -E_dihed = 1.1969 E_impro = 0.0000 E_vdwl = 803.6369 -E_coul = 14642.7064 E_long = -19485.4367 Press = 581.5913 -Volume = 11087.3133 -SHAKE stats (type/ave/delta) on step 1565000 - 2 1.09009 2.7112e-07 + 5 0.999961 6.05764e-06 + 6 109.47 0.000592713 +---------------- Step 55000 ----- CPU = 182.6294 (sec) ---------------- +TotEng = -3411.6357 KinEng = 613.4915 Temp = 283.2298 +PotEng = -4025.1271 E_bond = 0.3094 E_angle = 3.8582 +E_dihed = 0.7113 E_impro = 0.0000 E_vdwl = 747.4646 +E_coul = 14745.8974 E_long = -19523.3680 Press = -708.3316 +Volume = 11025.9184 +SHAKE stats (type/ave/delta) on step 60000 + 2 1.09009 2.43046e-07 4 0.945079 0 - 5 1.00008 4.66534e-06 - 6 109.47 0.000389739 ----------------- Step 1565000 ----- CPU = 4403.1810 (sec) ---------------- -TotEng = -3367.5863 KinEng = 649.9478 Temp = 300.0606 -PotEng = -4017.5341 E_bond = 0.1060 E_angle = 3.3155 -E_dihed = 0.0937 E_impro = 0.0000 E_vdwl = 783.4305 -E_coul = 14680.9540 E_long = -19485.4338 Press = 158.5872 -Volume = 11184.7800 -SHAKE stats (type/ave/delta) on step 1570000 - 2 1.09004 1.18337e-06 - 4 0.945038 0 - 5 1.00004 5.48199e-06 - 6 109.47 0.000575055 ----------------- Step 1570000 ----- CPU = 4417.9232 (sec) ---------------- -TotEng = -3446.5063 KinEng = 628.6340 Temp = 290.2206 -PotEng = -4075.1403 E_bond = 0.1344 E_angle = 2.1526 -E_dihed = 0.1047 E_impro = 0.0000 E_vdwl = 776.3193 -E_coul = 14631.4863 E_long = -19485.3376 Press = -562.4056 -Volume = 11003.7716 -SHAKE stats (type/ave/delta) on step 1575000 - 2 1.08993 9.30084e-07 - 4 0.944937 0 - 5 0.999934 6.35869e-06 - 6 109.47 0.000531616 ----------------- Step 1575000 ----- CPU = 4431.9996 (sec) ---------------- -TotEng = -3368.2221 KinEng = 649.6783 Temp = 299.9361 -PotEng = -4017.9004 E_bond = 0.0537 E_angle = 2.9001 -E_dihed = 0.2024 E_impro = 0.0000 E_vdwl = 821.9570 -E_coul = 14638.9059 E_long = -19481.9194 Press = 1054.1584 -Volume = 10980.4383 -SHAKE stats (type/ave/delta) on step 1580000 - 2 1.08993 7.62703e-08 - 4 0.944938 0 - 5 0.999935 5.1592e-06 - 6 109.47 0.000423839 ----------------- Step 1580000 ----- CPU = 4446.2986 (sec) ---------------- -TotEng = -3358.8665 KinEng = 651.1877 Temp = 300.6330 -PotEng = -4010.0542 E_bond = 0.5539 E_angle = 5.0118 -E_dihed = 0.4458 E_impro = 0.0000 E_vdwl = 751.4600 -E_coul = 14716.7831 E_long = -19484.3088 Press = -341.8885 -Volume = 11212.8476 -SHAKE stats (type/ave/delta) on step 1585000 - 2 1.08998 7.82497e-07 - 4 0.944984 9.99201e-16 - 5 0.999984 7.65298e-06 - 6 109.47 0.000637174 ----------------- Step 1585000 ----- CPU = 4460.8180 (sec) ---------------- -TotEng = -3348.3174 KinEng = 642.1789 Temp = 296.4739 -PotEng = -3990.4962 E_bond = 0.3219 E_angle = 3.5328 -E_dihed = 0.1978 E_impro = 0.0000 E_vdwl = 708.2169 -E_coul = 14782.2188 E_long = -19484.9845 Press = -1089.9892 -Volume = 11079.9866 -SHAKE stats (type/ave/delta) on step 1590000 - 2 1.08991 6.3535e-07 - 4 0.944923 0 - 5 0.999918 6.0078e-06 - 6 109.47 0.000558382 ----------------- Step 1590000 ----- CPU = 4475.2735 (sec) ---------------- -TotEng = -3320.5624 KinEng = 683.6486 Temp = 315.6192 -PotEng = -4004.2110 E_bond = 1.3970 E_angle = 3.6041 -E_dihed = 0.1779 E_impro = 0.0000 E_vdwl = 768.1485 -E_coul = 14705.5968 E_long = -19483.1353 Press = -58.8921 -Volume = 11035.9618 -SHAKE stats (type/ave/delta) on step 1595000 - 2 1.09009 3.89474e-06 - 4 0.945076 0 - 5 1.00008 1.14909e-05 - 6 109.47 0.001023 ----------------- Step 1595000 ----- CPU = 4490.4624 (sec) ---------------- -TotEng = -3410.2476 KinEng = 643.2060 Temp = 296.9481 -PotEng = -4053.4536 E_bond = 0.3820 E_angle = 6.0200 -E_dihed = 0.8202 E_impro = 0.0000 E_vdwl = 738.2674 -E_coul = 14686.7096 E_long = -19485.6527 Press = -451.0218 -Volume = 10895.8762 -SHAKE stats (type/ave/delta) on step 1600000 - 2 1.08994 1.37851e-06 - 4 0.944948 0 - 5 0.999946 6.55051e-06 - 6 109.47 0.000816208 ----------------- Step 1600000 ----- CPU = 4504.6895 (sec) ---------------- -TotEng = -3424.3526 KinEng = 622.9938 Temp = 287.6167 -PotEng = -4047.3464 E_bond = 0.3448 E_angle = 4.1607 -E_dihed = 0.7850 E_impro = 0.0000 E_vdwl = 736.1528 -E_coul = 14696.2207 E_long = -19485.0104 Press = -669.0743 -Volume = 10858.3092 -SHAKE stats (type/ave/delta) on step 1605000 - 2 1.09002 3.65384e-07 - 4 0.945016 4.44089e-16 - 5 1.00002 4.72179e-06 - 6 109.47 0.000438512 ----------------- Step 1605000 ----- CPU = 4519.0493 (sec) ---------------- -TotEng = -3352.4191 KinEng = 677.5071 Temp = 312.7839 -PotEng = -4029.9262 E_bond = 0.5562 E_angle = 4.5979 -E_dihed = 1.0825 E_impro = 0.0000 E_vdwl = 757.7719 -E_coul = 14688.6337 E_long = -19482.5684 Press = -273.1740 -Volume = 10963.9243 -SHAKE stats (type/ave/delta) on step 1610000 - 2 1.09015 4.65779e-07 - 4 0.945127 0 - 5 1.00014 7.85349e-06 - 6 109.47 0.000726405 ----------------- Step 1610000 ----- CPU = 4533.2129 (sec) ---------------- -TotEng = -3441.0322 KinEng = 609.0336 Temp = 281.1717 -PotEng = -4050.0657 E_bond = 0.7325 E_angle = 5.9405 -E_dihed = 0.3091 E_impro = 0.0000 E_vdwl = 815.0284 -E_coul = 14612.7202 E_long = -19484.7964 Press = 879.5780 -Volume = 10768.9553 -SHAKE stats (type/ave/delta) on step 1615000 - 2 1.08999 3.45786e-06 - 4 0.944994 0 - 5 0.999994 5.13261e-06 - 6 109.47 0.000512712 ----------------- Step 1615000 ----- CPU = 4547.5682 (sec) ---------------- -TotEng = -3388.2928 KinEng = 645.1511 Temp = 297.8461 -PotEng = -4033.4439 E_bond = 1.2096 E_angle = 4.0083 -E_dihed = 0.4015 E_impro = 0.0000 E_vdwl = 756.0988 -E_coul = 14688.3328 E_long = -19483.4949 Press = -234.3416 -Volume = 10911.5184 -SHAKE stats (type/ave/delta) on step 1620000 - 2 1.09001 5.71685e-07 + 5 1.00008 4.03087e-06 + 6 109.47 0.000375721 +---------------- Step 60000 ----- CPU = 199.6514 (sec) ---------------- +TotEng = -3413.0916 KinEng = 612.9819 Temp = 282.9946 +PotEng = -4026.0735 E_bond = 0.4260 E_angle = 3.2204 +E_dihed = 0.4820 E_impro = 0.0000 E_vdwl = 790.1100 +E_coul = 14704.3384 E_long = -19524.6502 Press = 466.2996 +Volume = 10923.1024 +SHAKE stats (type/ave/delta) on step 65000 + 2 1.09001 8.56111e-07 4 0.945007 0 - 5 1.00001 3.68949e-06 - 6 109.47 0.000380341 ----------------- Step 1620000 ----- CPU = 4562.5767 (sec) ---------------- -TotEng = -3346.7468 KinEng = 651.8419 Temp = 300.9350 -PotEng = -3998.5887 E_bond = 0.2746 E_angle = 3.6082 -E_dihed = 0.3206 E_impro = 0.0000 E_vdwl = 778.7007 -E_coul = 14704.1388 E_long = -19485.6316 Press = 285.2151 -Volume = 11073.6968 -SHAKE stats (type/ave/delta) on step 1625000 - 2 1.09003 1.54078e-06 - 4 0.945023 0 - 5 1.00003 5.94882e-06 - 6 109.47 0.000509996 ----------------- Step 1625000 ----- CPU = 4576.6169 (sec) ---------------- -TotEng = -3391.0937 KinEng = 634.9224 Temp = 293.1238 -PotEng = -4026.0161 E_bond = 0.8395 E_angle = 4.5466 -E_dihed = 0.6961 E_impro = 0.0000 E_vdwl = 800.4177 -E_coul = 14650.5885 E_long = -19483.1046 Press = 916.1987 -Volume = 10887.6187 -SHAKE stats (type/ave/delta) on step 1630000 - 2 1.08999 4.74836e-07 - 4 0.944991 0 - 5 0.999992 4.49869e-06 - 6 109.47 0.000416693 ----------------- Step 1630000 ----- CPU = 4589.1352 (sec) ---------------- -TotEng = -3387.8827 KinEng = 638.1252 Temp = 294.6024 -PotEng = -4026.0078 E_bond = 1.3850 E_angle = 3.1747 -E_dihed = 0.1883 E_impro = 0.0000 E_vdwl = 763.1621 -E_coul = 14689.6055 E_long = -19483.5235 Press = -3.8045 -Volume = 11055.2774 -SHAKE stats (type/ave/delta) on step 1635000 - 2 1.08993 9.55493e-07 - 4 0.944937 0 - 5 0.999934 1.17006e-05 - 6 109.47 0.00082881 ----------------- Step 1635000 ----- CPU = 4601.9409 (sec) ---------------- -TotEng = -3407.7709 KinEng = 624.0918 Temp = 288.1237 -PotEng = -4031.8627 E_bond = 0.4901 E_angle = 4.4072 -E_dihed = 1.5260 E_impro = 0.0000 E_vdwl = 787.2248 -E_coul = 14659.3939 E_long = -19484.9047 Press = 128.6895 -Volume = 11035.4799 -SHAKE stats (type/ave/delta) on step 1640000 - 2 1.09007 1.14824e-06 - 4 0.945063 0 - 5 1.00007 5.40019e-06 - 6 109.47 0.000516646 ----------------- Step 1640000 ----- CPU = 4615.0194 (sec) ---------------- -TotEng = -3364.6877 KinEng = 647.9899 Temp = 299.1567 -PotEng = -4012.6775 E_bond = 0.9064 E_angle = 3.6114 -E_dihed = 1.2811 E_impro = 0.0000 E_vdwl = 753.1018 -E_coul = 14711.5626 E_long = -19483.1409 Press = -55.8222 -Volume = 10824.6012 -SHAKE stats (type/ave/delta) on step 1645000 - 2 1.08985 2.93753e-06 - 4 0.944868 0 - 5 0.999862 7.81539e-06 - 6 109.47 0.000676123 ----------------- Step 1645000 ----- CPU = 4628.3376 (sec) ---------------- -TotEng = -3385.2875 KinEng = 639.8654 Temp = 295.4058 -PotEng = -4025.1529 E_bond = 0.9746 E_angle = 4.6276 -E_dihed = 0.7796 E_impro = 0.0000 E_vdwl = 756.3702 -E_coul = 14696.9007 E_long = -19484.8057 Press = -241.2167 -Volume = 11004.7811 -SHAKE stats (type/ave/delta) on step 1650000 - 2 1.08998 7.16787e-07 + 5 1.00001 6.52157e-06 + 6 109.47 0.000726778 +---------------- Step 65000 ----- CPU = 217.1742 (sec) ---------------- +TotEng = -3360.0412 KinEng = 639.9611 Temp = 295.4500 +PotEng = -4000.0024 E_bond = 0.0584 E_angle = 3.4731 +E_dihed = 0.1611 E_impro = 0.0000 E_vdwl = 796.4423 +E_coul = 14722.3352 E_long = -19522.4725 Press = 336.2924 +Volume = 11186.0291 +SHAKE stats (type/ave/delta) on step 70000 + 2 1.08999 5.60218e-07 + 4 0.94499 0 + 5 0.999991 3.7913e-06 + 6 109.47 0.000402107 +---------------- Step 70000 ----- CPU = 234.3812 (sec) ---------------- +TotEng = -3363.0580 KinEng = 652.5443 Temp = 301.2593 +PotEng = -4015.6022 E_bond = 0.8622 E_angle = 2.4186 +E_dihed = 0.4175 E_impro = 0.0000 E_vdwl = 791.4488 +E_coul = 14713.1761 E_long = -19523.9255 Press = 435.7487 +Volume = 11036.9353 +SHAKE stats (type/ave/delta) on step 75000 + 2 1.08998 5.15816e-06 4 0.94498 0 - 5 0.99998 4.89263e-06 - 6 109.47 0.000450193 ----------------- Step 1650000 ----- CPU = 4641.6785 (sec) ---------------- -TotEng = -3334.0564 KinEng = 685.5348 Temp = 316.4900 -PotEng = -4019.5912 E_bond = 0.4235 E_angle = 3.6325 -E_dihed = 1.1705 E_impro = 0.0000 E_vdwl = 788.6772 -E_coul = 14670.2178 E_long = -19483.7126 Press = 584.8468 -Volume = 10945.6185 -SHAKE stats (type/ave/delta) on step 1655000 - 2 1.09 5.47194e-07 - 4 0.944997 0 - 5 0.999997 4.08123e-06 - 6 109.47 0.000382061 ----------------- Step 1655000 ----- CPU = 4655.8775 (sec) ---------------- -TotEng = -3413.1949 KinEng = 667.8604 Temp = 308.3303 -PotEng = -4081.0553 E_bond = 0.0169 E_angle = 3.2505 -E_dihed = 0.7321 E_impro = 0.0000 E_vdwl = 785.1410 -E_coul = 14614.7520 E_long = -19484.9479 Press = 64.7457 -Volume = 10951.5436 -SHAKE stats (type/ave/delta) on step 1660000 - 2 1.08994 2.89273e-07 - 4 0.944947 8.88178e-16 - 5 0.999944 4.20528e-06 - 6 109.47 0.000388057 ----------------- Step 1660000 ----- CPU = 4670.5209 (sec) ---------------- -TotEng = -3357.2710 KinEng = 661.1544 Temp = 305.2343 -PotEng = -4018.4254 E_bond = 0.0237 E_angle = 2.8703 -E_dihed = 0.0480 E_impro = 0.0000 E_vdwl = 770.9074 -E_coul = 14689.6606 E_long = -19481.9354 Press = -182.3074 -Volume = 11181.2800 -SHAKE stats (type/ave/delta) on step 1665000 - 2 1.08997 3.17595e-07 - 4 0.944972 0 - 5 0.999971 4.47599e-06 - 6 109.47 0.00040005 ----------------- Step 1665000 ----- CPU = 4684.8228 (sec) ---------------- -TotEng = -3290.8238 KinEng = 682.5859 Temp = 315.1286 -PotEng = -3973.4097 E_bond = 1.4645 E_angle = 2.5331 -E_dihed = 0.3633 E_impro = 0.0000 E_vdwl = 739.0573 -E_coul = 14765.4604 E_long = -19482.2883 Press = -192.7363 -Volume = 11144.8678 -SHAKE stats (type/ave/delta) on step 1670000 - 2 1.09005 1.61569e-06 - 4 0.945046 0 - 5 1.00005 8.28858e-06 - 6 109.47 0.000686149 ----------------- Step 1670000 ----- CPU = 4699.1131 (sec) ---------------- -TotEng = -3338.4065 KinEng = 653.5396 Temp = 301.7188 -PotEng = -3991.9462 E_bond = 0.1518 E_angle = 2.3562 -E_dihed = 0.3791 E_impro = 0.0000 E_vdwl = 754.8605 -E_coul = 14732.7344 E_long = -19482.4282 Press = 38.9052 -Volume = 10891.9910 -SHAKE stats (type/ave/delta) on step 1675000 - 2 1.09007 5.0485e-07 - 4 0.945056 0 - 5 1.00006 4.88526e-06 - 6 109.47 0.000408561 ----------------- Step 1675000 ----- CPU = 4713.4124 (sec) ---------------- -TotEng = -3374.5567 KinEng = 655.1773 Temp = 302.4749 -PotEng = -4029.7340 E_bond = 0.0156 E_angle = 2.5254 -E_dihed = 0.1504 E_impro = 0.0000 E_vdwl = 757.8761 -E_coul = 14692.8803 E_long = -19483.1818 Press = -204.3362 -Volume = 10907.9842 -SHAKE stats (type/ave/delta) on step 1680000 - 2 1.09004 1.35359e-06 - 4 0.945034 0 - 5 1.00004 1.11494e-05 - 6 109.47 0.000898199 ----------------- Step 1680000 ----- CPU = 4728.1776 (sec) ---------------- -TotEng = -3431.1366 KinEng = 630.2430 Temp = 290.9635 -PotEng = -4061.3797 E_bond = 0.5950 E_angle = 2.8306 -E_dihed = 0.6062 E_impro = 0.0000 E_vdwl = 744.1418 -E_coul = 14674.3642 E_long = -19483.9175 Press = -743.6477 -Volume = 10996.6540 -SHAKE stats (type/ave/delta) on step 1685000 - 2 1.09008 1.9434e-06 - 4 0.945069 0 - 5 1.00007 9.83064e-06 - 6 109.47 0.000865948 ----------------- Step 1685000 ----- CPU = 4743.1760 (sec) ---------------- -TotEng = -3374.6342 KinEng = 654.4120 Temp = 302.1215 -PotEng = -4029.0462 E_bond = 0.4666 E_angle = 3.5082 -E_dihed = 0.2306 E_impro = 0.0000 E_vdwl = 801.9791 -E_coul = 14649.4043 E_long = -19484.6350 Press = 1006.8516 -Volume = 10847.8652 -SHAKE stats (type/ave/delta) on step 1690000 - 2 1.09005 2.14586e-06 - 4 0.945046 0 - 5 1.00005 9.05906e-06 - 6 109.47 0.000812761 ----------------- Step 1690000 ----- CPU = 4758.1600 (sec) ---------------- -TotEng = -3368.9430 KinEng = 664.2007 Temp = 306.6407 -PotEng = -4033.1437 E_bond = 0.0652 E_angle = 3.3726 -E_dihed = 0.3019 E_impro = 0.0000 E_vdwl = 819.4524 -E_coul = 14629.1042 E_long = -19485.4400 Press = 1310.2237 -Volume = 10764.5877 -SHAKE stats (type/ave/delta) on step 1695000 - 2 1.08993 3.00226e-07 - 4 0.944937 0 - 5 0.999934 4.55749e-06 - 6 109.47 0.000426749 ----------------- Step 1695000 ----- CPU = 4772.6523 (sec) ---------------- -TotEng = -3363.0720 KinEng = 636.0498 Temp = 293.6443 -PotEng = -3999.1217 E_bond = 0.3613 E_angle = 2.1938 -E_dihed = 0.1694 E_impro = 0.0000 E_vdwl = 776.3813 -E_coul = 14703.8016 E_long = -19482.0290 Press = 801.7068 -Volume = 10743.1212 -SHAKE stats (type/ave/delta) on step 1700000 - 2 1.08996 1.90008e-06 - 4 0.944968 1.33227e-15 - 5 0.999967 8.07191e-06 - 6 109.47 0.000588719 ----------------- Step 1700000 ----- CPU = 4787.2561 (sec) ---------------- -TotEng = -3443.7704 KinEng = 642.7373 Temp = 296.7317 -PotEng = -4086.5077 E_bond = 1.1723 E_angle = 3.3485 -E_dihed = 0.4445 E_impro = 0.0000 E_vdwl = 817.1433 -E_coul = 14577.6445 E_long = -19486.2608 Press = 454.2840 -Volume = 10969.3904 -SHAKE stats (type/ave/delta) on step 1705000 - 2 1.09009 1.83098e-07 - 4 0.945082 0 - 5 1.00009 4.28945e-06 - 6 109.47 0.000384365 ----------------- Step 1705000 ----- CPU = 4801.6815 (sec) ---------------- -TotEng = -3365.3962 KinEng = 662.2834 Temp = 305.7555 -PotEng = -4027.6796 E_bond = 0.9708 E_angle = 3.5459 -E_dihed = 1.5119 E_impro = 0.0000 E_vdwl = 752.8457 -E_coul = 14700.0511 E_long = -19486.6051 Press = -282.8540 -Volume = 11008.8099 -SHAKE stats (type/ave/delta) on step 1710000 - 2 1.09007 1.29402e-06 - 4 0.94506 0 - 5 1.00006 5.00246e-06 - 6 109.47 0.000577373 ----------------- Step 1710000 ----- CPU = 4815.7047 (sec) ---------------- -TotEng = -3307.5979 KinEng = 709.7710 Temp = 327.6791 -PotEng = -4017.3689 E_bond = 0.3142 E_angle = 2.4658 -E_dihed = 1.5972 E_impro = 0.0000 E_vdwl = 713.9816 -E_coul = 14746.4590 E_long = -19482.1867 Press = -1348.2595 -Volume = 11220.1502 -SHAKE stats (type/ave/delta) on step 1715000 - 2 1.08994 1.0393e-05 - 4 0.944951 0 - 5 0.99995 2.02057e-05 - 6 109.47 0.00188521 ----------------- Step 1715000 ----- CPU = 4829.3629 (sec) ---------------- -TotEng = -3324.5831 KinEng = 653.3563 Temp = 301.6342 -PotEng = -3977.9394 E_bond = 0.9107 E_angle = 2.6928 -E_dihed = 0.2071 E_impro = 0.0000 E_vdwl = 734.1723 -E_coul = 14767.8385 E_long = -19483.7607 Press = -103.5392 -Volume = 11078.2568 -SHAKE stats (type/ave/delta) on step 1720000 - 2 1.08997 1.39305e-06 - 4 0.944975 0 - 5 0.999974 7.80768e-06 - 6 109.47 0.000712235 ----------------- Step 1720000 ----- CPU = 4843.6659 (sec) ---------------- -TotEng = -3358.3401 KinEng = 677.8032 Temp = 312.9206 -PotEng = -4036.1433 E_bond = 0.7141 E_angle = 4.7043 -E_dihed = 1.1353 E_impro = 0.0000 E_vdwl = 739.3786 -E_coul = 14700.6051 E_long = -19482.6807 Press = -794.2820 -Volume = 11191.7514 -SHAKE stats (type/ave/delta) on step 1725000 - 2 1.09018 5.52202e-08 - 4 0.945158 1.77636e-15 - 5 1.00017 3.86768e-06 - 6 109.47 0.000394834 ----------------- Step 1725000 ----- CPU = 4857.3895 (sec) ---------------- -TotEng = -3305.6746 KinEng = 661.0525 Temp = 305.1873 -PotEng = -3966.7270 E_bond = 0.2571 E_angle = 4.2582 -E_dihed = 0.4244 E_impro = 0.0000 E_vdwl = 689.4273 -E_coul = 14823.3615 E_long = -19484.4555 Press = -884.4486 -Volume = 10916.4613 -SHAKE stats (type/ave/delta) on step 1730000 - 2 1.08993 7.55133e-07 - 4 0.94494 0 - 5 0.999937 5.28588e-06 - 6 109.47 0.000490189 ----------------- Step 1730000 ----- CPU = 4871.7697 (sec) ---------------- -TotEng = -3363.1201 KinEng = 653.2361 Temp = 301.5787 -PotEng = -4016.3562 E_bond = 0.0002 E_angle = 3.1566 -E_dihed = 0.1098 E_impro = 0.0000 E_vdwl = 719.0189 -E_coul = 14745.5786 E_long = -19484.2203 Press = -1282.4724 -Volume = 11306.0787 -SHAKE stats (type/ave/delta) on step 1735000 - 2 1.09003 1.35639e-06 - 4 0.945025 0 - 5 1.00003 7.05167e-06 - 6 109.47 0.000765068 ----------------- Step 1735000 ----- CPU = 4885.8341 (sec) ---------------- -TotEng = -3447.3306 KinEng = 637.6378 Temp = 294.3775 -PotEng = -4084.9685 E_bond = 0.0454 E_angle = 2.2345 -E_dihed = 0.2267 E_impro = 0.0000 E_vdwl = 836.7541 -E_coul = 14560.4366 E_long = -19484.6657 Press = 1069.1113 -Volume = 10809.4175 -SHAKE stats (type/ave/delta) on step 1740000 - 2 1.09003 5.04354e-07 - 4 0.945025 0 - 5 1.00003 7.5043e-06 - 6 109.47 0.00055039 ----------------- Step 1740000 ----- CPU = 4899.9543 (sec) ---------------- -TotEng = -3324.2021 KinEng = 673.8286 Temp = 311.0856 -PotEng = -3998.0307 E_bond = 0.3475 E_angle = 3.0122 -E_dihed = 0.0790 E_impro = 0.0000 E_vdwl = 728.0557 -E_coul = 14753.8096 E_long = -19483.3348 Press = -681.5370 -Volume = 11119.7568 -SHAKE stats (type/ave/delta) on step 1745000 - 2 1.09003 4.4652e-07 - 4 0.945023 1.11022e-15 - 5 1.00002 6.01128e-06 - 6 109.47 0.000512591 ----------------- Step 1745000 ----- CPU = 4914.1208 (sec) ---------------- -TotEng = -3466.1167 KinEng = 626.9917 Temp = 289.4624 -PotEng = -4093.1083 E_bond = 1.4402 E_angle = 5.2444 -E_dihed = 0.3826 E_impro = 0.0000 E_vdwl = 789.5359 -E_coul = 14595.1676 E_long = -19484.8790 Press = -21.5636 -Volume = 10751.4768 -SHAKE stats (type/ave/delta) on step 1750000 - 2 1.08997 6.53326e-07 - 4 0.944973 1.77636e-15 - 5 0.999972 4.15134e-06 - 6 109.47 0.000491841 ----------------- Step 1750000 ----- CPU = 4928.0359 (sec) ---------------- -TotEng = -3403.2258 KinEng = 634.7765 Temp = 293.0564 -PotEng = -4038.0023 E_bond = 0.5661 E_angle = 2.3251 -E_dihed = 0.9613 E_impro = 0.0000 E_vdwl = 705.5769 -E_coul = 14736.6260 E_long = -19484.0577 Press = -1304.6006 -Volume = 10920.4761 -SHAKE stats (type/ave/delta) on step 1755000 - 2 1.09006 3.61361e-07 - 4 0.945052 6.66134e-16 - 5 1.00006 7.20972e-06 - 6 109.47 0.0004777 ----------------- Step 1755000 ----- CPU = 4942.1293 (sec) ---------------- -TotEng = -3336.8316 KinEng = 644.5558 Temp = 297.5712 -PotEng = -3981.3874 E_bond = 0.6125 E_angle = 3.4543 -E_dihed = 0.4080 E_impro = 0.0000 E_vdwl = 765.9356 -E_coul = 14733.9585 E_long = -19485.7562 Press = 445.1887 -Volume = 10906.7937 -SHAKE stats (type/ave/delta) on step 1760000 - 2 1.09015 9.38882e-06 - 4 0.945132 0 - 5 1.00014 1.60403e-05 - 6 109.47 0.00148918 ----------------- Step 1760000 ----- CPU = 4955.2013 (sec) ---------------- -TotEng = -3369.8868 KinEng = 652.6754 Temp = 301.3198 -PotEng = -4022.5623 E_bond = 0.0122 E_angle = 2.0400 -E_dihed = 0.0557 E_impro = 0.0000 E_vdwl = 714.2931 -E_coul = 14745.5074 E_long = -19484.4706 Press = -972.9988 -Volume = 10928.6546 -SHAKE stats (type/ave/delta) on step 1765000 - 2 1.09009 5.44531e-07 - 4 0.945074 0 - 5 1.00008 4.86155e-06 - 6 109.47 0.000404954 ----------------- Step 1765000 ----- CPU = 4968.2178 (sec) ---------------- -TotEng = -3379.1406 KinEng = 672.6396 Temp = 310.5367 -PotEng = -4051.7801 E_bond = 0.3176 E_angle = 2.2716 -E_dihed = 0.2049 E_impro = 0.0000 E_vdwl = 806.4285 -E_coul = 14623.0452 E_long = -19484.0480 Press = 714.5387 -Volume = 10851.6046 -SHAKE stats (type/ave/delta) on step 1770000 - 2 1.09008 7.06844e-07 - 4 0.945073 0 - 5 1.00008 6.56054e-06 - 6 109.47 0.000711405 ----------------- Step 1770000 ----- CPU = 4981.9744 (sec) ---------------- -TotEng = -3380.1217 KinEng = 638.4754 Temp = 294.7641 -PotEng = -4018.5971 E_bond = 0.1659 E_angle = 3.2386 -E_dihed = 0.2321 E_impro = 0.0000 E_vdwl = 742.0700 -E_coul = 14723.1229 E_long = -19487.4266 Press = 188.9520 -Volume = 10651.2404 -SHAKE stats (type/ave/delta) on step 1775000 - 2 1.09 1.85589e-07 - 4 0.945003 0 - 5 1 3.86163e-06 - 6 109.47 0.000368043 ----------------- Step 1775000 ----- CPU = 4995.4360 (sec) ---------------- -TotEng = -3454.3140 KinEng = 611.3817 Temp = 282.2558 -PotEng = -4065.6957 E_bond = 0.3248 E_angle = 3.2058 -E_dihed = 0.0936 E_impro = 0.0000 E_vdwl = 754.9322 -E_coul = 14660.9396 E_long = -19485.1916 Press = -791.5988 -Volume = 11134.6055 -SHAKE stats (type/ave/delta) on step 1780000 - 2 1.09 8.18844e-07 - 4 0.944999 0 - 5 1 5.20553e-06 - 6 109.47 0.000421997 ----------------- Step 1780000 ----- CPU = 5009.4549 (sec) ---------------- -TotEng = -3339.9748 KinEng = 656.7673 Temp = 303.2089 -PotEng = -3996.7421 E_bond = 0.5133 E_angle = 1.8292 -E_dihed = 1.1531 E_impro = 0.0000 E_vdwl = 757.0002 -E_coul = 14727.8233 E_long = -19485.0612 Press = 366.9222 -Volume = 10771.5830 -SHAKE stats (type/ave/delta) on step 1785000 - 2 1.08985 7.31693e-07 - 4 0.944872 0 - 5 0.999866 5.16349e-06 - 6 109.47 0.000462555 ----------------- Step 1785000 ----- CPU = 5023.4883 (sec) ---------------- -TotEng = -3421.4677 KinEng = 633.1509 Temp = 292.3060 -PotEng = -4054.6186 E_bond = 0.0098 E_angle = 2.4302 -E_dihed = 0.2328 E_impro = 0.0000 E_vdwl = 779.0162 -E_coul = 14647.2667 E_long = -19483.5743 Press = 294.7545 -Volume = 10799.0047 -SHAKE stats (type/ave/delta) on step 1790000 - 2 1.09007 1.4994e-06 - 4 0.94506 0 - 5 1.00006 5.68048e-06 - 6 109.47 0.000439695 ----------------- Step 1790000 ----- CPU = 5037.2069 (sec) ---------------- -TotEng = -3368.9502 KinEng = 658.4899 Temp = 304.0042 -PotEng = -4027.4401 E_bond = 0.0061 E_angle = 3.8251 -E_dihed = 0.2731 E_impro = 0.0000 E_vdwl = 760.2808 -E_coul = 14692.9300 E_long = -19484.7553 Press = -220.0670 -Volume = 10986.1499 -SHAKE stats (type/ave/delta) on step 1795000 - 2 1.0901 6.67999e-07 - 4 0.945085 0 - 5 1.00009 4.09607e-06 - 6 109.47 0.000380793 ----------------- Step 1795000 ----- CPU = 5051.7645 (sec) ---------------- -TotEng = -3361.4571 KinEng = 639.0722 Temp = 295.0397 -PotEng = -4000.5294 E_bond = 0.7486 E_angle = 2.9232 -E_dihed = 0.3991 E_impro = 0.0000 E_vdwl = 741.6103 -E_coul = 14738.6628 E_long = -19484.8733 Press = -216.2917 -Volume = 10875.8906 -SHAKE stats (type/ave/delta) on step 1800000 - 2 1.09004 6.78669e-07 - 4 0.945032 0 - 5 1.00003 5.05775e-06 - 6 109.47 0.000383948 ----------------- Step 1800000 ----- CPU = 5066.2965 (sec) ---------------- -TotEng = -3404.6618 KinEng = 634.7805 Temp = 293.0583 -PotEng = -4039.4423 E_bond = 0.0102 E_angle = 3.5365 -E_dihed = 0.5413 E_impro = 0.0000 E_vdwl = 803.1576 -E_coul = 14636.2304 E_long = -19482.9182 Press = 1048.6750 -Volume = 10709.6792 -SHAKE stats (type/ave/delta) on step 1805000 - 2 1.09003 1.02879e-07 - 4 0.945028 0 - 5 1.00003 3.64811e-06 - 6 109.47 0.000342222 ----------------- Step 1805000 ----- CPU = 5080.8339 (sec) ---------------- -TotEng = -3357.7123 KinEng = 644.4911 Temp = 297.5414 -PotEng = -4002.2033 E_bond = 0.3321 E_angle = 3.3939 -E_dihed = 0.5824 E_impro = 0.0000 E_vdwl = 694.5845 -E_coul = 14783.5211 E_long = -19484.6173 Press = -1306.5125 -Volume = 10995.8326 -SHAKE stats (type/ave/delta) on step 1810000 - 2 1.08997 4.57549e-06 - 4 0.944977 0 - 5 0.999977 6.69516e-06 - 6 109.47 0.000678394 ----------------- Step 1810000 ----- CPU = 5095.0643 (sec) ---------------- -TotEng = -3405.6841 KinEng = 655.7595 Temp = 302.7437 -PotEng = -4061.4436 E_bond = 0.4998 E_angle = 3.6473 -E_dihed = 0.3610 E_impro = 0.0000 E_vdwl = 816.6740 -E_coul = 14604.1034 E_long = -19486.7291 Press = 574.8257 -Volume = 11093.9283 -SHAKE stats (type/ave/delta) on step 1815000 - 2 1.09001 1.5272e-07 - 4 0.945006 0 - 5 1.00001 4.88381e-06 - 6 109.47 0.00036497 ----------------- Step 1815000 ----- CPU = 5109.2900 (sec) ---------------- -TotEng = -3346.5889 KinEng = 685.8368 Temp = 316.6294 -PotEng = -4032.4256 E_bond = 1.4113 E_angle = 5.5000 -E_dihed = 1.2669 E_impro = 0.0000 E_vdwl = 792.7335 -E_coul = 14650.5447 E_long = -19483.8819 Press = 612.0893 -Volume = 11079.0563 -SHAKE stats (type/ave/delta) on step 1820000 - 2 1.09011 2.28907e-06 - 4 0.945096 0 - 5 1.0001 1.11422e-05 - 6 109.47 0.000981155 ----------------- Step 1820000 ----- CPU = 5122.9838 (sec) ---------------- -TotEng = -3433.0537 KinEng = 624.8881 Temp = 288.4913 -PotEng = -4057.9417 E_bond = 0.4235 E_angle = 5.5723 -E_dihed = 0.4802 E_impro = 0.0000 E_vdwl = 753.7971 -E_coul = 14669.3827 E_long = -19487.5975 Press = -463.7163 -Volume = 10875.2026 -SHAKE stats (type/ave/delta) on step 1825000 - 2 1.08998 6.08376e-06 - 4 0.944982 0 - 5 0.999981 8.37986e-06 - 6 109.47 0.00112868 ----------------- Step 1825000 ----- CPU = 5137.1182 (sec) ---------------- -TotEng = -3301.3380 KinEng = 690.6842 Temp = 318.8673 -PotEng = -3992.0222 E_bond = 0.3562 E_angle = 6.4909 -E_dihed = 0.1945 E_impro = 0.0000 E_vdwl = 762.7149 -E_coul = 14724.2205 E_long = -19485.9992 Press = 363.1317 -Volume = 10874.5701 -SHAKE stats (type/ave/delta) on step 1830000 - 2 1.09004 5.79593e-07 + 5 0.99998 9.46182e-06 + 6 109.47 0.000826133 +---------------- Step 75000 ----- CPU = 251.4587 (sec) ---------------- +TotEng = -3383.0821 KinEng = 650.7624 Temp = 300.4366 +PotEng = -4033.8444 E_bond = 0.5684 E_angle = 5.6815 +E_dihed = 2.5420 E_impro = 0.0000 E_vdwl = 732.5030 +E_coul = 14746.6208 E_long = -19521.7603 Press = -613.4031 +Volume = 10789.3040 +SHAKE stats (type/ave/delta) on step 80000 + 2 1.08991 2.5109e-06 + 4 0.944925 0 + 5 0.999922 7.5069e-06 + 6 109.47 0.000859488 +---------------- Step 80000 ----- CPU = 268.4785 (sec) ---------------- +TotEng = -3406.1568 KinEng = 635.2830 Temp = 293.2903 +PotEng = -4041.4398 E_bond = 0.4707 E_angle = 1.8024 +E_dihed = 0.7949 E_impro = 0.0000 E_vdwl = 799.9021 +E_coul = 14677.9349 E_long = -19522.3447 Press = 405.8665 +Volume = 11017.2963 +SHAKE stats (type/ave/delta) on step 85000 + 2 1.08995 1.60489e-06 + 4 0.94496 0 + 5 0.999959 7.48783e-06 + 6 109.47 0.000608101 +---------------- Step 85000 ----- CPU = 285.6566 (sec) ---------------- +TotEng = -3332.8782 KinEng = 669.6985 Temp = 309.1788 +PotEng = -4002.5767 E_bond = 0.4274 E_angle = 3.9091 +E_dihed = 0.6557 E_impro = 0.0000 E_vdwl = 751.8721 +E_coul = 14766.1518 E_long = -19525.5927 Press = 163.6761 +Volume = 10940.2773 +SHAKE stats (type/ave/delta) on step 90000 + 2 1.09004 2.33178e-07 4 0.945037 0 - 5 1.00004 4.63178e-06 - 6 109.47 0.000440477 ----------------- Step 1830000 ----- CPU = 5151.0403 (sec) ---------------- -TotEng = -3318.6746 KinEng = 659.6606 Temp = 304.5447 -PotEng = -3978.3352 E_bond = 0.8336 E_angle = 5.5911 -E_dihed = 0.8267 E_impro = 0.0000 E_vdwl = 793.6874 -E_coul = 14703.3441 E_long = -19482.6180 Press = 645.4031 -Volume = 10995.3137 -SHAKE stats (type/ave/delta) on step 1835000 - 2 1.09014 5.02054e-06 - 4 0.945121 2.9976e-15 - 5 1.00013 1.08207e-05 - 6 109.47 0.00090647 ----------------- Step 1835000 ----- CPU = 5164.6936 (sec) ---------------- -TotEng = -3362.9353 KinEng = 638.0171 Temp = 294.5525 -PotEng = -4000.9524 E_bond = 0.0220 E_angle = 5.3871 -E_dihed = 0.6210 E_impro = 0.0000 E_vdwl = 763.0653 -E_coul = 14711.9482 E_long = -19481.9960 Press = 319.3203 -Volume = 10810.6150 -SHAKE stats (type/ave/delta) on step 1840000 - 2 1.08997 3.70942e-06 - 4 0.944975 0 - 5 0.999975 8.27734e-06 - 6 109.47 0.00104519 ----------------- Step 1840000 ----- CPU = 5178.7932 (sec) ---------------- -TotEng = -3411.6898 KinEng = 676.8836 Temp = 312.4960 -PotEng = -4088.5733 E_bond = 0.1392 E_angle = 3.0473 -E_dihed = 0.5849 E_impro = 0.0000 E_vdwl = 808.6720 -E_coul = 14581.8773 E_long = -19482.8940 Press = 333.7169 -Volume = 10913.9027 -SHAKE stats (type/ave/delta) on step 1845000 - 2 1.09005 4.29023e-07 - 4 0.945045 0 - 5 1.00005 7.29178e-06 - 6 109.47 0.000606024 ----------------- Step 1845000 ----- CPU = 5192.5847 (sec) ---------------- -TotEng = -3374.3324 KinEng = 629.1108 Temp = 290.4408 -PotEng = -4003.4431 E_bond = 0.1857 E_angle = 2.6770 -E_dihed = 0.8105 E_impro = 0.0000 E_vdwl = 757.9989 -E_coul = 14718.2109 E_long = -19483.3262 Press = -136.9271 -Volume = 11004.9976 -SHAKE stats (type/ave/delta) on step 1850000 - 2 1.09001 9.37994e-07 - 4 0.945008 0 - 5 1.00001 3.87548e-06 - 6 109.47 0.000395012 ----------------- Step 1850000 ----- CPU = 5206.6830 (sec) ---------------- -TotEng = -3435.0488 KinEng = 620.5380 Temp = 286.4830 -PotEng = -4055.5868 E_bond = 0.0141 E_angle = 3.5219 -E_dihed = 0.3479 E_impro = 0.0000 E_vdwl = 772.7475 -E_coul = 14652.0423 E_long = -19484.2605 Press = -289.7650 -Volume = 11169.7377 -SHAKE stats (type/ave/delta) on step 1855000 - 2 1.08994 8.77536e-07 - 4 0.944952 0 - 5 0.99995 6.05558e-06 - 6 109.47 0.000465822 ----------------- Step 1855000 ----- CPU = 5220.5629 (sec) ---------------- -TotEng = -3415.2948 KinEng = 685.0332 Temp = 316.2584 -PotEng = -4100.3280 E_bond = 0.1929 E_angle = 2.6917 -E_dihed = 1.1061 E_impro = 0.0000 E_vdwl = 849.2790 -E_coul = 14532.1187 E_long = -19485.7164 Press = 1023.3612 -Volume = 10931.9676 -SHAKE stats (type/ave/delta) on step 1860000 - 2 1.08996 5.89757e-07 - 4 0.944962 0 - 5 0.99996 6.07721e-06 - 6 109.47 0.000494298 ----------------- Step 1860000 ----- CPU = 5234.7132 (sec) ---------------- -TotEng = -3386.8331 KinEng = 630.4440 Temp = 291.0563 -PotEng = -4017.2772 E_bond = 0.4417 E_angle = 7.0185 -E_dihed = 0.5199 E_impro = 0.0000 E_vdwl = 737.0043 -E_coul = 14722.1444 E_long = -19484.4058 Press = -382.3846 -Volume = 10885.9385 -SHAKE stats (type/ave/delta) on step 1865000 - 2 1.09008 2.95317e-06 - 4 0.945066 0 - 5 1.00007 7.68607e-06 - 6 109.47 0.000558461 ----------------- Step 1865000 ----- CPU = 5248.3088 (sec) ---------------- -TotEng = -3407.9961 KinEng = 666.2506 Temp = 307.5871 -PotEng = -4074.2467 E_bond = 3.6779 E_angle = 4.2545 -E_dihed = 0.0441 E_impro = 0.0000 E_vdwl = 797.5560 -E_coul = 14602.8605 E_long = -19482.6396 Press = -35.9537 -Volume = 11076.6351 -SHAKE stats (type/ave/delta) on step 1870000 - 2 1.08996 4.18956e-06 - 4 0.944964 0 - 5 0.999961 1.04968e-05 - 6 109.47 0.00109302 ----------------- Step 1870000 ----- CPU = 5262.1248 (sec) ---------------- -TotEng = -3368.7115 KinEng = 637.9094 Temp = 294.5028 -PotEng = -4006.6209 E_bond = 3.4284 E_angle = 4.4089 -E_dihed = 0.8932 E_impro = 0.0000 E_vdwl = 785.9227 -E_coul = 14684.1941 E_long = -19485.4682 Press = 983.2359 -Volume = 10781.2601 -SHAKE stats (type/ave/delta) on step 1875000 - 2 1.09002 3.7979e-07 - 4 0.945014 0 - 5 1.00002 4.08479e-06 - 6 109.47 0.000407553 ----------------- Step 1875000 ----- CPU = 5276.2242 (sec) ---------------- -TotEng = -3330.3217 KinEng = 620.8641 Temp = 286.6335 -PotEng = -3951.1857 E_bond = 0.4709 E_angle = 7.8433 -E_dihed = 0.5759 E_impro = 0.0000 E_vdwl = 675.8961 -E_coul = 14849.0903 E_long = -19485.0622 Press = -1386.8659 -Volume = 11010.0297 -SHAKE stats (type/ave/delta) on step 1880000 - 2 1.09005 2.60431e-07 - 4 0.94504 0 - 5 1.00004 3.72418e-06 - 6 109.47 0.000366564 ----------------- Step 1880000 ----- CPU = 5289.2206 (sec) ---------------- -TotEng = -3349.6867 KinEng = 668.7660 Temp = 308.7484 -PotEng = -4018.4527 E_bond = 2.1294 E_angle = 2.7268 -E_dihed = 0.2520 E_impro = 0.0000 E_vdwl = 721.5723 -E_coul = 14740.1434 E_long = -19485.2766 Press = -952.0941 -Volume = 11253.9077 -SHAKE stats (type/ave/delta) on step 1885000 - 2 1.09008 4.58529e-07 - 4 0.945068 0 - 5 1.00007 4.95774e-06 - 6 109.47 0.000382267 ----------------- Step 1885000 ----- CPU = 5302.6392 (sec) ---------------- -TotEng = -3350.8942 KinEng = 638.7807 Temp = 294.9051 -PotEng = -3989.6749 E_bond = 1.5071 E_angle = 3.7767 -E_dihed = 0.4513 E_impro = 0.0000 E_vdwl = 686.0200 -E_coul = 14802.4215 E_long = -19483.8515 Press = -1311.0412 -Volume = 11027.5687 -SHAKE stats (type/ave/delta) on step 1890000 - 2 1.09 6.09717e-07 - 4 0.944998 0 - 5 1 5.58205e-06 - 6 109.47 0.00049674 ----------------- Step 1890000 ----- CPU = 5315.8991 (sec) ---------------- -TotEng = -3373.1680 KinEng = 641.8217 Temp = 296.3090 -PotEng = -4014.9897 E_bond = 2.6632 E_angle = 4.9143 -E_dihed = 0.5151 E_impro = 0.0000 E_vdwl = 728.0564 -E_coul = 14735.1547 E_long = -19486.2933 Press = -1102.3883 -Volume = 11149.8169 -SHAKE stats (type/ave/delta) on step 1895000 - 2 1.08996 1.04012e-06 - 4 0.944965 0 - 5 0.999964 3.94789e-06 - 6 109.47 0.000421782 ----------------- Step 1895000 ----- CPU = 5328.7897 (sec) ---------------- -TotEng = -3411.7689 KinEng = 621.5865 Temp = 286.9670 -PotEng = -4033.3554 E_bond = 1.7839 E_angle = 3.2601 -E_dihed = 2.8985 E_impro = 0.0000 E_vdwl = 803.0763 -E_coul = 14641.3542 E_long = -19485.7284 Press = 496.7113 -Volume = 10941.8549 -SHAKE stats (type/ave/delta) on step 1900000 - 2 1.09016 7.21442e-07 - 4 0.94514 0 - 5 1.00015 5.85659e-06 - 6 109.47 0.000483349 ----------------- Step 1900000 ----- CPU = 5341.8534 (sec) ---------------- -TotEng = -3375.0505 KinEng = 634.3721 Temp = 292.8698 -PotEng = -4009.4226 E_bond = 2.0685 E_angle = 4.9688 -E_dihed = 0.2242 E_impro = 0.0000 E_vdwl = 677.3449 -E_coul = 14788.8287 E_long = -19482.8577 Press = -1678.0357 -Volume = 10815.3127 -SHAKE stats (type/ave/delta) on step 1905000 - 2 1.08991 1.07373e-05 + 5 1.00004 3.93198e-06 + 6 109.47 0.000395059 +---------------- Step 90000 ----- CPU = 302.8939 (sec) ---------------- +TotEng = -3399.2597 KinEng = 650.3919 Temp = 300.2656 +PotEng = -4049.6516 E_bond = 0.5417 E_angle = 3.1910 +E_dihed = 1.7334 E_impro = 0.0000 E_vdwl = 782.1507 +E_coul = 14688.3647 E_long = -19525.6330 Press = 193.4538 +Volume = 10953.0579 +SHAKE stats (type/ave/delta) on step 95000 + 2 1.09014 5.00342e-06 + 4 0.945116 0 + 5 1.00013 1.62943e-05 + 6 109.47 0.00125744 +---------------- Step 95000 ----- CPU = 319.6046 (sec) ---------------- +TotEng = -3355.5395 KinEng = 645.8284 Temp = 298.1588 +PotEng = -4001.3678 E_bond = 0.8349 E_angle = 2.9643 +E_dihed = 0.2277 E_impro = 0.0000 E_vdwl = 798.6692 +E_coul = 14719.5852 E_long = -19523.6491 Press = 455.0291 +Volume = 11194.0226 +SHAKE stats (type/ave/delta) on step 100000 + 2 1.08991 2.02991e-06 4 0.944921 0 - 5 0.999917 1.24659e-05 - 6 109.47 0.00119173 ----------------- Step 1905000 ----- CPU = 5355.8249 (sec) ---------------- -TotEng = -3368.7289 KinEng = 675.2191 Temp = 311.7276 -PotEng = -4043.9480 E_bond = 0.4206 E_angle = 4.9650 -E_dihed = 0.2821 E_impro = 0.0000 E_vdwl = 839.1296 -E_coul = 14593.9307 E_long = -19482.6761 Press = 1486.1303 -Volume = 10810.4042 -SHAKE stats (type/ave/delta) on step 1910000 - 2 1.08994 3.3762e-07 - 4 0.944948 0 - 5 0.999946 4.14421e-06 - 6 109.47 0.000369414 ----------------- Step 1910000 ----- CPU = 5369.7913 (sec) ---------------- -TotEng = -3409.0695 KinEng = 632.1848 Temp = 291.8600 -PotEng = -4041.2544 E_bond = 0.0932 E_angle = 5.0722 -E_dihed = 0.5746 E_impro = 0.0000 E_vdwl = 751.8222 -E_coul = 14687.9890 E_long = -19486.8055 Press = -632.2594 -Volume = 10940.2133 -SHAKE stats (type/ave/delta) on step 1915000 - 2 1.09014 2.51477e-06 - 4 0.945121 1.55431e-15 - 5 1.00013 7.02829e-06 - 6 109.47 0.000593885 ----------------- Step 1915000 ----- CPU = 5383.7253 (sec) ---------------- -TotEng = -3355.3988 KinEng = 660.7472 Temp = 305.0463 -PotEng = -4016.1460 E_bond = 0.2133 E_angle = 3.7848 -E_dihed = 0.0967 E_impro = 0.0000 E_vdwl = 767.2311 -E_coul = 14697.7438 E_long = -19485.2157 Press = 133.0769 -Volume = 11059.1272 -SHAKE stats (type/ave/delta) on step 1920000 - 2 1.08993 3.25456e-07 - 4 0.944942 0 - 5 0.999939 4.396e-06 - 6 109.47 0.000400003 ----------------- Step 1920000 ----- CPU = 5397.7202 (sec) ---------------- -TotEng = -3377.0270 KinEng = 651.7306 Temp = 300.8836 -PotEng = -4028.7576 E_bond = 0.1692 E_angle = 3.6862 -E_dihed = 0.9777 E_impro = 0.0000 E_vdwl = 787.0803 -E_coul = 14663.9307 E_long = -19484.6018 Press = -48.7692 -Volume = 11195.9578 -SHAKE stats (type/ave/delta) on step 1925000 - 2 1.08994 1.58206e-06 - 4 0.94495 0 - 5 0.999947 6.82638e-06 - 6 109.47 0.000567571 ----------------- Step 1925000 ----- CPU = 5411.5160 (sec) ---------------- -TotEng = -3330.5806 KinEng = 676.6237 Temp = 312.3760 -PotEng = -4007.2043 E_bond = 0.7316 E_angle = 5.7090 -E_dihed = 0.6881 E_impro = 0.0000 E_vdwl = 711.6851 -E_coul = 14758.7934 E_long = -19484.8114 Press = -908.8182 -Volume = 10974.7110 -SHAKE stats (type/ave/delta) on step 1930000 - 2 1.08998 1.68208e-06 - 4 0.944978 0 - 5 0.99998 8.93072e-06 - 6 109.47 0.000732236 ----------------- Step 1930000 ----- CPU = 5425.8067 (sec) ---------------- -TotEng = -3309.7585 KinEng = 659.2400 Temp = 304.3505 -PotEng = -3968.9985 E_bond = 1.3587 E_angle = 5.0455 -E_dihed = 0.8716 E_impro = 0.0000 E_vdwl = 791.0506 -E_coul = 14717.4450 E_long = -19484.7699 Press = 722.4757 -Volume = 11020.5224 -SHAKE stats (type/ave/delta) on step 1935000 - 2 1.09011 1.39709e-06 - 4 0.945093 0 - 5 1.0001 6.12992e-06 - 6 109.47 0.000469522 ----------------- Step 1935000 ----- CPU = 5439.7632 (sec) ---------------- -TotEng = -3402.9929 KinEng = 663.8261 Temp = 306.4678 -PotEng = -4066.8191 E_bond = 1.3106 E_angle = 3.7576 -E_dihed = 0.9044 E_impro = 0.0000 E_vdwl = 768.2303 -E_coul = 14644.7024 E_long = -19485.7244 Press = 331.9213 -Volume = 10755.4356 -SHAKE stats (type/ave/delta) on step 1940000 - 2 1.08996 1.06102e-06 - 4 0.944966 0 - 5 0.999965 7.19005e-06 - 6 109.47 0.000809974 ----------------- Step 1940000 ----- CPU = 5453.8163 (sec) ---------------- -TotEng = -3427.4639 KinEng = 622.9298 Temp = 287.5872 -PotEng = -4050.3936 E_bond = 0.4502 E_angle = 4.6098 -E_dihed = 0.5629 E_impro = 0.0000 E_vdwl = 803.8313 -E_coul = 14626.1393 E_long = -19485.9870 Press = 661.5645 -Volume = 10831.2815 -SHAKE stats (type/ave/delta) on step 1945000 - 2 1.09006 3.6659e-07 - 4 0.945053 0 - 5 1.00006 4.54632e-06 - 6 109.47 0.000363189 ----------------- Step 1945000 ----- CPU = 5467.7019 (sec) ---------------- -TotEng = -3366.7597 KinEng = 656.5003 Temp = 303.0856 -PotEng = -4023.2600 E_bond = 0.9070 E_angle = 2.9089 -E_dihed = 0.1997 E_impro = 0.0000 E_vdwl = 779.1756 -E_coul = 14677.3941 E_long = -19483.8452 Press = -12.0050 -Volume = 11053.0776 -SHAKE stats (type/ave/delta) on step 1950000 - 2 1.08998 9.38815e-07 - 4 0.944985 9.99201e-16 - 5 0.999985 6.45664e-06 - 6 109.47 0.00061544 ----------------- Step 1950000 ----- CPU = 5482.0449 (sec) ---------------- -TotEng = -3415.2785 KinEng = 640.0082 Temp = 295.4718 -PotEng = -4055.2867 E_bond = 0.0429 E_angle = 4.0148 -E_dihed = 0.4194 E_impro = 0.0000 E_vdwl = 784.2248 -E_coul = 14641.1768 E_long = -19485.1655 Press = 121.6114 -Volume = 10964.5464 -SHAKE stats (type/ave/delta) on step 1955000 - 2 1.08994 7.1528e-07 - 4 0.944951 0 - 5 0.999948 5.12707e-06 - 6 109.47 0.000508803 ----------------- Step 1955000 ----- CPU = 5496.5097 (sec) ---------------- -TotEng = -3346.5461 KinEng = 655.0145 Temp = 302.3997 -PotEng = -4001.5606 E_bond = 0.8464 E_angle = 3.3470 -E_dihed = 1.2948 E_impro = 0.0000 E_vdwl = 715.5375 -E_coul = 14762.2185 E_long = -19484.8049 Press = -555.7606 -Volume = 11005.8621 -SHAKE stats (type/ave/delta) on step 1960000 - 2 1.08994 1.83799e-06 - 4 0.944947 0 - 5 0.999945 9.77087e-06 - 6 109.47 0.000948627 ----------------- Step 1960000 ----- CPU = 5511.3734 (sec) ---------------- -TotEng = -3413.5424 KinEng = 647.1064 Temp = 298.7488 -PotEng = -4060.6488 E_bond = 0.2140 E_angle = 3.2242 -E_dihed = 0.3145 E_impro = 0.0000 E_vdwl = 825.2697 -E_coul = 14596.8908 E_long = -19486.5621 Press = 1017.5755 -Volume = 10883.2568 -SHAKE stats (type/ave/delta) on step 1965000 - 2 1.09004 1.63416e-07 - 4 0.94503 0 - 5 1.00003 4.57067e-06 - 6 109.47 0.000384546 ----------------- Step 1965000 ----- CPU = 5526.3182 (sec) ---------------- -TotEng = -3388.5808 KinEng = 650.6327 Temp = 300.3768 -PotEng = -4039.2134 E_bond = 0.6203 E_angle = 3.5845 -E_dihed = 0.8715 E_impro = 0.0000 E_vdwl = 774.8874 -E_coul = 14666.8412 E_long = -19486.0184 Press = -238.9952 -Volume = 11163.0400 -SHAKE stats (type/ave/delta) on step 1970000 - 2 1.08999 2.32354e-06 - 4 0.944987 0 - 5 0.999987 1.66826e-05 - 6 109.47 0.000964152 ----------------- Step 1970000 ----- CPU = 5540.8965 (sec) ---------------- -TotEng = -3356.3647 KinEng = 661.1410 Temp = 305.2281 -PotEng = -4017.5057 E_bond = 0.3332 E_angle = 3.3682 -E_dihed = 0.4678 E_impro = 0.0000 E_vdwl = 760.5876 -E_coul = 14701.8036 E_long = -19484.0660 Press = -260.3738 -Volume = 11193.1409 -SHAKE stats (type/ave/delta) on step 1975000 - 2 1.09015 9.53754e-07 - 4 0.945131 0 - 5 1.00014 6.06986e-06 - 6 109.47 0.000511243 ----------------- Step 1975000 ----- CPU = 5555.5685 (sec) ---------------- -TotEng = -3381.9575 KinEng = 662.8758 Temp = 306.0290 -PotEng = -4044.8334 E_bond = 1.1898 E_angle = 1.5821 -E_dihed = 0.2171 E_impro = 0.0000 E_vdwl = 815.4208 -E_coul = 14622.6505 E_long = -19485.8937 Press = 791.1722 -Volume = 11137.4353 -SHAKE stats (type/ave/delta) on step 1980000 - 2 1.09005 1.0338e-06 - 4 0.945048 0 - 5 1.00005 5.71521e-06 - 6 109.47 0.000517896 ----------------- Step 1980000 ----- CPU = 5569.6779 (sec) ---------------- -TotEng = -3350.7071 KinEng = 681.1356 Temp = 314.4590 -PotEng = -4031.8427 E_bond = 0.1445 E_angle = 5.3164 -E_dihed = 0.3113 E_impro = 0.0000 E_vdwl = 746.1572 -E_coul = 14700.2150 E_long = -19483.9871 Press = -624.8758 -Volume = 11111.8406 -SHAKE stats (type/ave/delta) on step 1985000 - 2 1.09009 2.51555e-06 - 4 0.945081 0 - 5 1.00009 6.2927e-06 - 6 109.47 0.000662704 ----------------- Step 1985000 ----- CPU = 5583.8263 (sec) ---------------- -TotEng = -3391.1110 KinEng = 655.0320 Temp = 302.4078 -PotEng = -4046.1430 E_bond = 0.9945 E_angle = 1.5440 -E_dihed = 1.2313 E_impro = 0.0000 E_vdwl = 755.9494 -E_coul = 14678.9660 E_long = -19484.8283 Press = -84.2388 -Volume = 10789.8918 -SHAKE stats (type/ave/delta) on step 1990000 - 2 1.0899 4.52208e-06 - 4 0.944913 0 - 5 0.999908 6.70423e-06 - 6 109.47 0.000662564 ----------------- Step 1990000 ----- CPU = 5597.8926 (sec) ---------------- -TotEng = -3350.6083 KinEng = 653.5389 Temp = 301.7185 -PotEng = -4004.1472 E_bond = 0.7842 E_angle = 4.6945 -E_dihed = 0.7600 E_impro = 0.0000 E_vdwl = 711.8769 -E_coul = 14760.4022 E_long = -19482.6650 Press = -719.8554 -Volume = 11037.1337 -SHAKE stats (type/ave/delta) on step 1995000 - 2 1.09009 6.83044e-07 - 4 0.945082 0 - 5 1.00009 4.91602e-06 - 6 109.47 0.000362126 ----------------- Step 1995000 ----- CPU = 5612.8069 (sec) ---------------- -TotEng = -3410.0345 KinEng = 691.8617 Temp = 319.4109 -PotEng = -4101.8962 E_bond = 0.1371 E_angle = 3.7245 -E_dihed = 0.4268 E_impro = 0.0000 E_vdwl = 842.2179 -E_coul = 14537.4714 E_long = -19485.8739 Press = 910.5499 -Volume = 10987.3729 -SHAKE stats (type/ave/delta) on step 2000000 - 2 1.09015 3.66332e-06 - 4 0.945129 0 - 5 1.00014 9.39747e-06 - 6 109.47 0.000670722 ----------------- Step 2000000 ----- CPU = 5627.2646 (sec) ---------------- -TotEng = -3445.0210 KinEng = 614.5906 Temp = 283.7372 -PotEng = -4059.6115 E_bond = 0.1143 E_angle = 4.3580 -E_dihed = 1.3609 E_impro = 0.0000 E_vdwl = 801.2169 -E_coul = 14614.5329 E_long = -19481.1944 Press = 383.5361 -Volume = 10924.2864 -SHAKE stats (type/ave/delta) on step 2005000 - 2 1.09 4.91473e-06 - 4 0.945002 0 - 5 1 1.59489e-05 - 6 109.47 0.00135601 ----------------- Step 2005000 ----- CPU = 5640.4865 (sec) ---------------- -TotEng = -3365.7691 KinEng = 605.1071 Temp = 279.3590 -PotEng = -3970.8762 E_bond = 1.9599 E_angle = 2.1454 -E_dihed = 1.3848 E_impro = 0.0000 E_vdwl = 757.9689 -E_coul = 14751.1814 E_long = -19485.5165 Press = -197.6785 -Volume = 11107.0491 -SHAKE stats (type/ave/delta) on step 2010000 - 2 1.08995 2.54219e-06 - 4 0.944952 0 - 5 0.999951 1.00348e-05 - 6 109.47 0.000848704 ----------------- Step 2010000 ----- CPU = 5654.1290 (sec) ---------------- -TotEng = -3402.8016 KinEng = 642.0610 Temp = 296.4195 -PotEng = -4044.8626 E_bond = 0.0067 E_angle = 3.7711 -E_dihed = 0.1901 E_impro = 0.0000 E_vdwl = 725.9190 -E_coul = 14709.4170 E_long = -19484.1665 Press = -996.3816 -Volume = 10938.0678 -SHAKE stats (type/ave/delta) on step 2015000 - 2 1.08987 1.16867e-07 - 4 0.94489 0 - 5 0.999885 4.53535e-06 - 6 109.47 0.000364896 ----------------- Step 2015000 ----- CPU = 5666.9677 (sec) ---------------- -TotEng = -3413.5226 KinEng = 655.3215 Temp = 302.5414 -PotEng = -4068.8441 E_bond = 0.1606 E_angle = 3.4995 -E_dihed = 0.6432 E_impro = 0.0000 E_vdwl = 767.1252 -E_coul = 14645.0482 E_long = -19485.3208 Press = -375.9086 -Volume = 11006.4437 -SHAKE stats (type/ave/delta) on step 2020000 - 2 1.09002 5.52139e-06 - 4 0.945023 0 - 5 1.00002 1.30781e-05 - 6 109.47 0.000962074 ----------------- Step 2020000 ----- CPU = 5681.0084 (sec) ---------------- -TotEng = -3382.8087 KinEng = 670.8079 Temp = 309.6910 -PotEng = -4053.6166 E_bond = 1.1788 E_angle = 4.1838 -E_dihed = 0.1420 E_impro = 0.0000 E_vdwl = 726.2627 -E_coul = 14699.5503 E_long = -19484.9341 Press = -1052.1498 -Volume = 10904.8859 -SHAKE stats (type/ave/delta) on step 2025000 - 2 1.09007 1.06709e-06 - 4 0.94506 0 - 5 1.00006 4.404e-06 - 6 109.47 0.000500428 ----------------- Step 2025000 ----- CPU = 5693.9591 (sec) ---------------- -TotEng = -3413.6787 KinEng = 647.5431 Temp = 298.9504 -PotEng = -4061.2219 E_bond = 1.5775 E_angle = 2.5765 -E_dihed = 1.3543 E_impro = 0.0000 E_vdwl = 775.1997 -E_coul = 14642.6148 E_long = -19484.5446 Press = -213.3158 -Volume = 10969.7733 -SHAKE stats (type/ave/delta) on step 2030000 - 2 1.09 5.86304e-07 - 4 0.945004 0 - 5 1.00001 4.89965e-06 - 6 109.47 0.000451531 ----------------- Step 2030000 ----- CPU = 5707.7838 (sec) ---------------- -TotEng = -3404.0091 KinEng = 644.3344 Temp = 297.4690 -PotEng = -4048.3434 E_bond = 1.4442 E_angle = 2.8279 -E_dihed = 0.6052 E_impro = 0.0000 E_vdwl = 792.6956 -E_coul = 14638.9526 E_long = -19484.8689 Press = 577.9591 -Volume = 10803.6475 -SHAKE stats (type/ave/delta) on step 2035000 - 2 1.09 2.7587e-06 - 4 0.945003 0 - 5 1 1.59522e-05 - 6 109.47 0.00157148 ----------------- Step 2035000 ----- CPU = 5721.8078 (sec) ---------------- -TotEng = -3329.7400 KinEng = 676.7225 Temp = 312.4216 -PotEng = -4006.4625 E_bond = 0.0492 E_angle = 5.9221 -E_dihed = 0.3345 E_impro = 0.0000 E_vdwl = 730.0517 -E_coul = 14742.6009 E_long = -19485.4208 Press = -341.1974 -Volume = 10777.2673 -SHAKE stats (type/ave/delta) on step 2040000 - 2 1.08987 2.09506e-06 - 4 0.944891 0 - 5 0.999882 9.23278e-06 - 6 109.47 0.000799716 ----------------- Step 2040000 ----- CPU = 5736.1535 (sec) ---------------- -TotEng = -3378.0055 KinEng = 621.3966 Temp = 286.8794 -PotEng = -3999.4021 E_bond = 0.0743 E_angle = 5.5143 -E_dihed = 1.4345 E_impro = 0.0000 E_vdwl = 790.7247 -E_coul = 14685.3561 E_long = -19482.5060 Press = 657.9788 -Volume = 10928.7437 -SHAKE stats (type/ave/delta) on step 2045000 - 2 1.09009 2.30388e-07 - 4 0.945082 1.11022e-15 - 5 1.00009 4.4769e-06 - 6 109.47 0.000378893 ----------------- Step 2045000 ----- CPU = 5750.2436 (sec) ---------------- -TotEng = -3435.1721 KinEng = 621.8050 Temp = 287.0679 -PotEng = -4056.9771 E_bond = 0.2783 E_angle = 5.3775 -E_dihed = 1.3354 E_impro = 0.0000 E_vdwl = 829.4743 -E_coul = 14591.6430 E_long = -19485.0856 Press = 1253.0866 -Volume = 10797.3999 -SHAKE stats (type/ave/delta) on step 2050000 - 2 1.09001 2.40454e-07 - 4 0.945011 0 - 5 1.00001 4.55776e-06 - 6 109.47 0.000363082 ----------------- Step 2050000 ----- CPU = 5764.1475 (sec) ---------------- -TotEng = -3410.1312 KinEng = 624.3669 Temp = 288.2507 -PotEng = -4034.4981 E_bond = 0.1419 E_angle = 2.8457 -E_dihed = 0.1085 E_impro = 0.0000 E_vdwl = 766.0217 -E_coul = 14680.2628 E_long = -19483.8788 Press = -84.0365 -Volume = 10899.1677 -SHAKE stats (type/ave/delta) on step 2055000 - 2 1.08994 3.40066e-07 - 4 0.944946 0 - 5 0.999943 3.75819e-06 - 6 109.47 0.000367078 ----------------- Step 2055000 ----- CPU = 5778.2067 (sec) ---------------- -TotEng = -3345.2916 KinEng = 672.8242 Temp = 310.6219 -PotEng = -4018.1158 E_bond = 0.2826 E_angle = 3.6322 -E_dihed = 0.1375 E_impro = 0.0000 E_vdwl = 713.2918 -E_coul = 14749.2546 E_long = -19484.7145 Press = -1269.6478 -Volume = 11080.8452 -SHAKE stats (type/ave/delta) on step 2060000 - 2 1.09007 4.562e-06 - 4 0.945061 0 - 5 1.00006 6.83556e-06 - 6 109.47 0.000643643 ----------------- Step 2060000 ----- CPU = 5792.5142 (sec) ---------------- -TotEng = -3352.6205 KinEng = 617.6865 Temp = 285.1665 -PotEng = -3970.3070 E_bond = 1.8548 E_angle = 6.9333 -E_dihed = 0.2098 E_impro = 0.0000 E_vdwl = 766.8591 -E_coul = 14734.4248 E_long = -19480.5887 Press = -125.0267 -Volume = 11174.4476 -SHAKE stats (type/ave/delta) on step 2065000 - 2 1.09006 5.69568e-06 - 4 0.945053 0 - 5 1.00006 1.3493e-05 - 6 109.47 0.000959148 ----------------- Step 2065000 ----- CPU = 5806.6352 (sec) ---------------- -TotEng = -3359.2413 KinEng = 658.7921 Temp = 304.1437 -PotEng = -4018.0334 E_bond = 0.2409 E_angle = 7.2513 -E_dihed = 0.0546 E_impro = 0.0000 E_vdwl = 770.5901 -E_coul = 14687.4907 E_long = -19483.6610 Press = 71.0892 -Volume = 10995.1456 -SHAKE stats (type/ave/delta) on step 2070000 - 2 1.09003 2.95368e-07 - 4 0.945026 0 - 5 1.00003 3.94965e-06 - 6 109.47 0.000406337 ----------------- Step 2070000 ----- CPU = 5820.9140 (sec) ---------------- -TotEng = -3407.3468 KinEng = 634.4584 Temp = 292.9096 -PotEng = -4041.8052 E_bond = 0.4674 E_angle = 3.2469 -E_dihed = 0.6437 E_impro = 0.0000 E_vdwl = 775.8885 -E_coul = 14663.0508 E_long = -19485.1025 Press = 385.0115 -Volume = 10769.2617 -SHAKE stats (type/ave/delta) on step 2075000 - 2 1.09003 7.22792e-07 - 4 0.945022 0 - 5 1.00002 7.24076e-06 - 6 109.47 0.000886675 ----------------- Step 2075000 ----- CPU = 5834.9146 (sec) ---------------- -TotEng = -3423.7603 KinEng = 658.6754 Temp = 304.0899 -PotEng = -4082.4357 E_bond = 0.3156 E_angle = 3.5300 -E_dihed = 0.1840 E_impro = 0.0000 E_vdwl = 781.7573 -E_coul = 14618.1375 E_long = -19486.3600 Press = 153.7153 -Volume = 10886.4980 -SHAKE stats (type/ave/delta) on step 2080000 - 2 1.08993 6.81492e-07 - 4 0.944936 0 - 5 0.999932 6.01023e-06 - 6 109.47 0.000446407 ----------------- Step 2080000 ----- CPU = 5850.2587 (sec) ---------------- -TotEng = -3390.8646 KinEng = 658.3053 Temp = 303.9190 -PotEng = -4049.1699 E_bond = 0.5558 E_angle = 4.5481 -E_dihed = 0.9640 E_impro = 0.0000 E_vdwl = 811.4417 -E_coul = 14619.1556 E_long = -19485.8351 Press = 498.6750 -Volume = 11045.9783 -SHAKE stats (type/ave/delta) on step 2085000 - 2 1.09005 1.47258e-07 - 4 0.945044 0 - 5 1.00005 3.36143e-06 - 6 109.47 0.000363142 ----------------- Step 2085000 ----- CPU = 5864.3943 (sec) ---------------- -TotEng = -3431.2305 KinEng = 660.8914 Temp = 305.1129 -PotEng = -4092.1218 E_bond = 0.7273 E_angle = 4.5800 -E_dihed = 0.6214 E_impro = 0.0000 E_vdwl = 764.6399 -E_coul = 14622.4599 E_long = -19485.1504 Press = -803.2488 -Volume = 11036.1136 -SHAKE stats (type/ave/delta) on step 2090000 - 2 1.09004 1.60296e-06 - 4 0.945032 0 - 5 1.00003 5.37861e-06 - 6 109.47 0.000494543 ----------------- Step 2090000 ----- CPU = 5878.6808 (sec) ---------------- -TotEng = -3382.1557 KinEng = 654.3089 Temp = 302.0740 -PotEng = -4036.4647 E_bond = 0.0960 E_angle = 3.5945 -E_dihed = 1.3442 E_impro = 0.0000 E_vdwl = 767.0488 -E_coul = 14677.6902 E_long = -19486.2384 Press = 138.4038 -Volume = 10851.0905 -SHAKE stats (type/ave/delta) on step 2095000 - 2 1.08998 9.12379e-07 - 4 0.944979 0 - 5 0.999978 7.69327e-06 - 6 109.47 0.000817486 ----------------- Step 2095000 ----- CPU = 5892.8710 (sec) ---------------- -TotEng = -3345.9378 KinEng = 650.5052 Temp = 300.3179 -PotEng = -3996.4430 E_bond = 0.7188 E_angle = 6.9376 -E_dihed = 0.3744 E_impro = 0.0000 E_vdwl = 738.6731 -E_coul = 14739.8989 E_long = -19483.0458 Press = 159.8388 -Volume = 10677.3748 -SHAKE stats (type/ave/delta) on step 2100000 - 2 1.09004 3.85184e-06 - 4 0.945034 0 - 5 1.00004 9.55403e-06 - 6 109.47 0.000830107 ----------------- Step 2100000 ----- CPU = 5908.2530 (sec) ---------------- -TotEng = -3389.9846 KinEng = 634.3386 Temp = 292.8543 -PotEng = -4024.3232 E_bond = 0.5004 E_angle = 6.2584 -E_dihed = 1.9428 E_impro = 0.0000 E_vdwl = 791.1213 -E_coul = 14661.3254 E_long = -19485.4714 Press = 620.7996 -Volume = 10969.1437 -SHAKE stats (type/ave/delta) on step 2105000 - 2 1.09 1.51911e-06 - 4 0.945 1.33227e-15 - 5 1 9.27501e-06 - 6 109.47 0.000839391 ----------------- Step 2105000 ----- CPU = 5922.4199 (sec) ---------------- -TotEng = -3349.9647 KinEng = 650.0319 Temp = 300.0994 -PotEng = -3999.9966 E_bond = 0.2482 E_angle = 4.9052 -E_dihed = 1.1893 E_impro = 0.0000 E_vdwl = 761.7744 -E_coul = 14713.4073 E_long = -19481.5210 Press = -56.5795 -Volume = 11085.3990 -SHAKE stats (type/ave/delta) on step 2110000 - 2 1.09004 1.39624e-06 - 4 0.945036 0 - 5 1.00004 8.2564e-06 - 6 109.47 0.000549621 ----------------- Step 2110000 ----- CPU = 5936.5116 (sec) ---------------- -TotEng = -3329.2613 KinEng = 682.7367 Temp = 315.1982 -PotEng = -4011.9981 E_bond = 0.1632 E_angle = 4.2138 -E_dihed = 0.3358 E_impro = 0.0000 E_vdwl = 764.9461 -E_coul = 14703.5943 E_long = -19485.2513 Press = 141.5227 -Volume = 11015.8550 -SHAKE stats (type/ave/delta) on step 2115000 - 2 1.09003 1.69596e-06 - 4 0.945026 0 - 5 1.00003 4.38933e-06 - 6 109.47 0.000400257 ----------------- Step 2115000 ----- CPU = 5951.1485 (sec) ---------------- -TotEng = -3325.9902 KinEng = 690.7317 Temp = 318.8892 -PotEng = -4016.7220 E_bond = 1.4146 E_angle = 4.8272 -E_dihed = 0.8694 E_impro = 0.0000 E_vdwl = 702.8615 -E_coul = 14757.4797 E_long = -19484.1744 Press = -1411.4172 -Volume = 11055.9477 -SHAKE stats (type/ave/delta) on step 2120000 - 2 1.09 5.24003e-06 - 4 0.945001 0 - 5 1 8.62648e-06 - 6 109.47 0.000925297 ----------------- Step 2120000 ----- CPU = 5965.9862 (sec) ---------------- -TotEng = -3411.5756 KinEng = 621.5417 Temp = 286.9464 -PotEng = -4033.1173 E_bond = 0.1570 E_angle = 8.1526 -E_dihed = 0.3563 E_impro = 0.0000 E_vdwl = 749.8740 -E_coul = 14692.2784 E_long = -19483.9357 Press = -572.1156 -Volume = 10983.6511 -SHAKE stats (type/ave/delta) on step 2125000 - 2 1.08994 2.09103e-06 - 4 0.944947 0 - 5 0.999945 6.38568e-06 - 6 109.47 0.000637528 ----------------- Step 2125000 ----- CPU = 5980.7580 (sec) ---------------- -TotEng = -3350.5581 KinEng = 657.9291 Temp = 303.7453 -PotEng = -4008.4872 E_bond = 0.2307 E_angle = 5.6961 -E_dihed = 1.1603 E_impro = 0.0000 E_vdwl = 761.9026 -E_coul = 14705.6430 E_long = -19483.1199 Press = 445.9617 -Volume = 10657.0542 -SHAKE stats (type/ave/delta) on step 2130000 - 2 1.09007 6.91608e-07 - 4 0.945063 0 - 5 1.00007 3.73204e-06 - 6 109.47 0.000363379 ----------------- Step 2130000 ----- CPU = 5993.9469 (sec) ---------------- -TotEng = -3344.8537 KinEng = 692.8745 Temp = 319.8785 -PotEng = -4037.7282 E_bond = 0.0326 E_angle = 3.9897 -E_dihed = 0.6755 E_impro = 0.0000 E_vdwl = 797.8672 -E_coul = 14641.9470 E_long = -19482.2402 Press = 282.0525 -Volume = 11213.9828 -SHAKE stats (type/ave/delta) on step 2135000 - 2 1.08999 1.63695e-06 - 4 0.944997 0 - 5 0.999996 5.53383e-06 - 6 109.47 0.000496273 ----------------- Step 2135000 ----- CPU = 6007.5268 (sec) ---------------- -TotEng = -3350.5797 KinEng = 664.4197 Temp = 306.7418 -PotEng = -4014.9994 E_bond = 0.8452 E_angle = 5.2359 -E_dihed = 1.3578 E_impro = 0.0000 E_vdwl = 797.7206 -E_coul = 14662.1307 E_long = -19482.2897 Press = 981.5440 -Volume = 10710.1304 -SHAKE stats (type/ave/delta) on step 2140000 - 2 1.08995 4.14289e-07 - 4 0.944958 0 - 5 0.999957 4.51258e-06 - 6 109.47 0.000419429 ----------------- Step 2140000 ----- CPU = 6021.2368 (sec) ---------------- -TotEng = -3399.8262 KinEng = 666.2470 Temp = 307.5854 -PotEng = -4066.0733 E_bond = 2.3587 E_angle = 5.8731 -E_dihed = 1.0367 E_impro = 0.0000 E_vdwl = 839.6869 -E_coul = 14569.7919 E_long = -19484.8206 Press = 915.1610 -Volume = 10880.5840 -SHAKE stats (type/ave/delta) on step 2145000 - 2 1.0901 8.34291e-07 - 4 0.945087 0 - 5 1.00009 5.16932e-06 - 6 109.47 0.000483871 ----------------- Step 2145000 ----- CPU = 6035.2497 (sec) ---------------- -TotEng = -3375.2030 KinEng = 659.1449 Temp = 304.3066 -PotEng = -4034.3479 E_bond = 1.6576 E_angle = 1.4156 -E_dihed = 0.3804 E_impro = 0.0000 E_vdwl = 765.9860 -E_coul = 14684.2329 E_long = -19488.0205 Press = 340.2182 -Volume = 10860.4393 -SHAKE stats (type/ave/delta) on step 2150000 - 2 1.09004 7.602e-07 - 4 0.94503 0 - 5 1.00003 4.30965e-06 - 6 109.47 0.000400265 ----------------- Step 2150000 ----- CPU = 6049.2790 (sec) ---------------- -TotEng = -3460.4481 KinEng = 625.5974 Temp = 288.8187 -PotEng = -4086.0454 E_bond = 1.2917 E_angle = 5.7765 -E_dihed = 0.4802 E_impro = 0.0000 E_vdwl = 822.5779 -E_coul = 14568.7847 E_long = -19484.9565 Press = 348.8419 -Volume = 10940.8394 -SHAKE stats (type/ave/delta) on step 2155000 - 2 1.08996 1.63221e-06 - 4 0.944964 4.44089e-16 - 5 0.999965 7.29189e-06 - 6 109.47 0.000574334 ----------------- Step 2155000 ----- CPU = 6063.4037 (sec) ---------------- -TotEng = -3337.2320 KinEng = 651.8335 Temp = 300.9311 -PotEng = -3989.0655 E_bond = 0.2937 E_angle = 4.9547 -E_dihed = 0.1861 E_impro = 0.0000 E_vdwl = 758.3554 -E_coul = 14730.7840 E_long = -19483.6394 Press = 483.8798 -Volume = 10715.9911 -SHAKE stats (type/ave/delta) on step 2160000 - 2 1.08998 9.42989e-07 - 4 0.944985 0 - 5 0.999985 6.05212e-06 - 6 109.47 0.000437794 ----------------- Step 2160000 ----- CPU = 6078.4299 (sec) ---------------- -TotEng = -3398.4104 KinEng = 667.5292 Temp = 308.1774 -PotEng = -4065.9396 E_bond = 0.1301 E_angle = 2.1694 -E_dihed = 1.1360 E_impro = 0.0000 E_vdwl = 842.4734 -E_coul = 14572.2312 E_long = -19484.0797 Press = 1045.9930 -Volume = 11098.2929 -SHAKE stats (type/ave/delta) on step 2165000 - 2 1.09002 2.19617e-06 - 4 0.945018 0 - 5 1.00002 9.40942e-06 - 6 109.47 0.000618328 ----------------- Step 2165000 ----- CPU = 6092.7098 (sec) ---------------- -TotEng = -3395.2357 KinEng = 619.2620 Temp = 285.8939 -PotEng = -4014.4977 E_bond = 0.1185 E_angle = 4.5171 -E_dihed = 0.5905 E_impro = 0.0000 E_vdwl = 753.1736 -E_coul = 14712.1444 E_long = -19485.0418 Press = -371.1700 -Volume = 10999.0687 -SHAKE stats (type/ave/delta) on step 2170000 - 2 1.08994 5.23821e-07 - 4 0.944952 0 - 5 0.99995 7.25932e-06 - 6 109.47 0.000467832 ----------------- Step 2170000 ----- CPU = 6107.2689 (sec) ---------------- -TotEng = -3326.0239 KinEng = 646.9480 Temp = 298.6757 -PotEng = -3972.9719 E_bond = 0.8393 E_angle = 2.7946 -E_dihed = 0.8323 E_impro = 0.0000 E_vdwl = 781.1925 -E_coul = 14722.7792 E_long = -19481.4098 Press = 1072.5137 -Volume = 10592.3212 -SHAKE stats (type/ave/delta) on step 2175000 - 2 1.08999 8.89967e-07 - 4 0.944991 0 - 5 0.999991 5.43775e-06 - 6 109.47 0.000440168 ----------------- Step 2175000 ----- CPU = 6121.4012 (sec) ---------------- -TotEng = -3404.2494 KinEng = 651.8038 Temp = 300.9174 -PotEng = -4056.0532 E_bond = 0.5343 E_angle = 4.0359 -E_dihed = 0.7575 E_impro = 0.0000 E_vdwl = 739.7828 -E_coul = 14684.3000 E_long = -19485.4637 Press = -748.6426 -Volume = 10950.5348 -SHAKE stats (type/ave/delta) on step 2180000 - 2 1.09006 1.6898e-06 - 4 0.945055 0 - 5 1.00006 1.09401e-05 - 6 109.47 0.00107776 ----------------- Step 2180000 ----- CPU = 6135.4830 (sec) ---------------- -TotEng = -3424.3767 KinEng = 654.2565 Temp = 302.0498 -PotEng = -4078.6331 E_bond = 0.3649 E_angle = 1.6480 -E_dihed = 0.3340 E_impro = 0.0000 E_vdwl = 789.4494 -E_coul = 14615.3884 E_long = -19485.8178 Press = 108.4634 -Volume = 11011.7438 -SHAKE stats (type/ave/delta) on step 2185000 - 2 1.09001 1.52974e-06 + 5 0.999917 8.52518e-06 + 6 109.47 0.00078353 +---------------- Step 100000 ----- CPU = 335.9057 (sec) ---------------- +TotEng = -3338.3172 KinEng = 674.2182 Temp = 311.2655 +PotEng = -4012.5354 E_bond = 0.1328 E_angle = 3.8823 +E_dihed = 0.0790 E_impro = 0.0000 E_vdwl = 742.2129 +E_coul = 14764.5052 E_long = -19523.3476 Press = -637.8756 +Volume = 11083.9073 +SHAKE stats (type/ave/delta) on step 105000 + 2 1.09002 2.82562e-07 + 4 0.945017 0 + 5 1.00002 4.58338e-06 + 6 109.47 0.000347006 +---------------- Step 105000 ----- CPU = 352.9827 (sec) ---------------- +TotEng = -3413.6650 KinEng = 645.2594 Temp = 297.8961 +PotEng = -4058.9243 E_bond = 0.1278 E_angle = 2.6056 +E_dihed = 0.5418 E_impro = 0.0000 E_vdwl = 760.7066 +E_coul = 14705.0674 E_long = -19527.9736 Press = 51.0128 +Volume = 10803.2090 +SHAKE stats (type/ave/delta) on step 110000 + 2 1.09001 4.59366e-06 4 0.945009 0 - 5 1.00001 7.89659e-06 - 6 109.47 0.000526299 ----------------- Step 2185000 ----- CPU = 6149.7156 (sec) ---------------- -TotEng = -3396.0825 KinEng = 628.2262 Temp = 290.0324 -PotEng = -4024.3088 E_bond = 0.2270 E_angle = 3.9181 -E_dihed = 0.1850 E_impro = 0.0000 E_vdwl = 729.9145 -E_coul = 14725.6088 E_long = -19484.1622 Press = -783.2732 -Volume = 11096.1422 -SHAKE stats (type/ave/delta) on step 2190000 - 2 1.09001 1.01425e-06 - 4 0.945012 0 - 5 1.00001 5.62343e-06 - 6 109.47 0.000506578 ----------------- Step 2190000 ----- CPU = 6163.4260 (sec) ---------------- -TotEng = -3359.6628 KinEng = 621.7037 Temp = 287.0212 -PotEng = -3981.3666 E_bond = 0.3318 E_angle = 3.6679 -E_dihed = 0.2083 E_impro = 0.0000 E_vdwl = 740.7999 -E_coul = 14758.5165 E_long = -19484.8909 Press = -363.4268 -Volume = 11175.8362 -SHAKE stats (type/ave/delta) on step 2195000 - 2 1.08997 7.30807e-07 - 4 0.944975 6.66134e-16 - 5 0.999974 4.24931e-06 - 6 109.47 0.000423272 ----------------- Step 2195000 ----- CPU = 6178.0894 (sec) ---------------- -TotEng = -3348.5697 KinEng = 649.6810 Temp = 299.9374 -PotEng = -3998.2507 E_bond = 0.7691 E_angle = 2.2488 -E_dihed = 0.2534 E_impro = 0.0000 E_vdwl = 764.1187 -E_coul = 14714.1301 E_long = -19479.7707 Press = -318.7850 -Volume = 11241.9736 -SHAKE stats (type/ave/delta) on step 2200000 - 2 1.08999 2.55412e-07 - 4 0.944995 0 - 5 0.999996 3.87195e-06 - 6 109.47 0.000374024 ----------------- Step 2200000 ----- CPU = 6192.7308 (sec) ---------------- -TotEng = -3318.5434 KinEng = 655.6177 Temp = 302.6782 -PotEng = -3974.1611 E_bond = 0.1551 E_angle = 4.2855 -E_dihed = 0.2699 E_impro = 0.0000 E_vdwl = 778.9134 -E_coul = 14725.8116 E_long = -19483.5967 Press = 496.9322 -Volume = 11138.0562 -SHAKE stats (type/ave/delta) on step 2205000 - 2 1.09009 7.90667e-07 - 4 0.945079 0 - 5 1.00008 4.80685e-06 - 6 109.47 0.000421361 ----------------- Step 2205000 ----- CPU = 6206.1424 (sec) ---------------- -TotEng = -3348.6415 KinEng = 692.8459 Temp = 319.8653 -PotEng = -4041.4874 E_bond = 0.1331 E_angle = 4.0943 -E_dihed = 0.6464 E_impro = 0.0000 E_vdwl = 776.6572 -E_coul = 14661.0324 E_long = -19484.0508 Press = -112.2150 -Volume = 11118.0659 -SHAKE stats (type/ave/delta) on step 2210000 - 2 1.08983 3.44214e-07 - 4 0.944851 0 - 5 0.999843 3.52594e-06 - 6 109.47 0.000353385 ----------------- Step 2210000 ----- CPU = 6220.1520 (sec) ---------------- -TotEng = -3373.6299 KinEng = 657.2070 Temp = 303.4119 -PotEng = -4030.8370 E_bond = 1.2654 E_angle = 4.0323 -E_dihed = 0.4817 E_impro = 0.0000 E_vdwl = 799.8534 -E_coul = 14646.8432 E_long = -19483.3130 Press = 923.6451 -Volume = 10883.1962 -SHAKE stats (type/ave/delta) on step 2215000 - 2 1.08996 7.30591e-07 - 4 0.944968 0 - 5 0.999968 6.60981e-06 - 6 109.47 0.000511341 ----------------- Step 2215000 ----- CPU = 6234.5079 (sec) ---------------- -TotEng = -3357.1845 KinEng = 670.7883 Temp = 309.6820 -PotEng = -4027.9727 E_bond = 0.1494 E_angle = 4.9281 -E_dihed = 0.3830 E_impro = 0.0000 E_vdwl = 768.7570 -E_coul = 14680.5702 E_long = -19482.7604 Press = 174.5381 -Volume = 10915.2914 -SHAKE stats (type/ave/delta) on step 2220000 - 2 1.09007 3.76802e-07 - 4 0.945058 0 - 5 1.00006 9.05879e-06 - 6 109.47 0.000600443 ----------------- Step 2220000 ----- CPU = 6248.9633 (sec) ---------------- -TotEng = -3377.8521 KinEng = 680.0753 Temp = 313.9695 -PotEng = -4057.9273 E_bond = 1.4961 E_angle = 3.0400 -E_dihed = 0.8514 E_impro = 0.0000 E_vdwl = 791.3660 -E_coul = 14631.4072 E_long = -19486.0880 Press = 722.0070 -Volume = 10777.8348 -SHAKE stats (type/ave/delta) on step 2225000 - 2 1.09016 1.07929e-06 - 4 0.945142 0 - 5 1.00015 4.20651e-06 - 6 109.47 0.000434999 ----------------- Step 2225000 ----- CPU = 6262.9070 (sec) ---------------- -TotEng = -3368.6161 KinEng = 650.1223 Temp = 300.1411 -PotEng = -4018.7384 E_bond = 0.3419 E_angle = 2.9632 -E_dihed = 0.5797 E_impro = 0.0000 E_vdwl = 759.0591 -E_coul = 14699.4641 E_long = -19481.1464 Press = -203.2395 -Volume = 10920.3240 -SHAKE stats (type/ave/delta) on step 2230000 - 2 1.09 1.19275e-07 - 4 0.945 0 - 5 1 3.94575e-06 - 6 109.47 0.000376095 ----------------- Step 2230000 ----- CPU = 6277.1819 (sec) ---------------- -TotEng = -3377.1952 KinEng = 654.3733 Temp = 302.1037 -PotEng = -4031.5685 E_bond = 0.3605 E_angle = 4.3370 -E_dihed = 1.7737 E_impro = 0.0000 E_vdwl = 776.4670 -E_coul = 14667.9148 E_long = -19482.4214 Press = -132.0954 -Volume = 10972.7400 -SHAKE stats (type/ave/delta) on step 2235000 - 2 1.08994 2.45805e-06 - 4 0.944951 0 - 5 0.999948 9.29828e-06 - 6 109.47 0.00082381 ----------------- Step 2235000 ----- CPU = 6291.1319 (sec) ---------------- -TotEng = -3403.3878 KinEng = 630.4621 Temp = 291.0647 -PotEng = -4033.8499 E_bond = 0.0658 E_angle = 5.8408 -E_dihed = 1.0489 E_impro = 0.0000 E_vdwl = 773.1116 -E_coul = 14669.7349 E_long = -19483.6520 Press = 28.1026 -Volume = 10947.8120 -SHAKE stats (type/ave/delta) on step 2240000 - 2 1.09005 4.67371e-07 - 4 0.945044 0 - 5 1.00005 3.33381e-06 - 6 109.47 0.000374101 ----------------- Step 2240000 ----- CPU = 6305.8347 (sec) ---------------- -TotEng = -3401.7094 KinEng = 638.8638 Temp = 294.9435 -PotEng = -4040.5733 E_bond = 0.8188 E_angle = 3.9654 -E_dihed = 0.5000 E_impro = 0.0000 E_vdwl = 749.4297 -E_coul = 14686.2416 E_long = -19481.5287 Press = -294.1706 -Volume = 10942.6357 -SHAKE stats (type/ave/delta) on step 2245000 - 2 1.08999 6.88222e-07 - 4 0.944988 0 - 5 0.999988 5.19904e-06 - 6 109.47 0.000498434 ----------------- Step 2245000 ----- CPU = 6320.1135 (sec) ---------------- -TotEng = -3323.5749 KinEng = 660.7844 Temp = 305.0635 -PotEng = -3984.3593 E_bond = 0.6325 E_angle = 2.4224 -E_dihed = 0.8815 E_impro = 0.0000 E_vdwl = 813.2362 -E_coul = 14683.1200 E_long = -19484.6518 Press = 1128.1255 -Volume = 11136.8078 -SHAKE stats (type/ave/delta) on step 2250000 - 2 1.08991 8.88128e-07 - 4 0.944923 0 - 5 0.999919 7.41263e-06 - 6 109.47 0.000713337 ----------------- Step 2250000 ----- CPU = 6334.3083 (sec) ---------------- -TotEng = -3410.2303 KinEng = 655.3778 Temp = 302.5674 -PotEng = -4065.6081 E_bond = 0.3421 E_angle = 6.9350 -E_dihed = 0.2727 E_impro = 0.0000 E_vdwl = 732.1248 -E_coul = 14675.8614 E_long = -19481.1441 Press = -1099.2276 -Volume = 10920.8226 -SHAKE stats (type/ave/delta) on step 2255000 - 2 1.08995 3.15279e-07 - 4 0.944954 0 - 5 0.999952 3.77227e-06 - 6 109.47 0.000388595 ----------------- Step 2255000 ----- CPU = 6348.0080 (sec) ---------------- -TotEng = -3377.8921 KinEng = 672.6969 Temp = 310.5631 -PotEng = -4050.5890 E_bond = 0.2385 E_angle = 5.9612 -E_dihed = 0.2770 E_impro = 0.0000 E_vdwl = 804.7352 -E_coul = 14624.4478 E_long = -19486.2487 Press = 617.6029 -Volume = 10950.1875 -SHAKE stats (type/ave/delta) on step 2260000 - 2 1.0899 4.0471e-06 - 4 0.944915 2.55351e-15 - 5 0.999911 6.67836e-06 - 6 109.47 0.000852605 ----------------- Step 2260000 ----- CPU = 6360.8054 (sec) ---------------- -TotEng = -3390.0726 KinEng = 661.5423 Temp = 305.4134 -PotEng = -4051.6149 E_bond = 2.3054 E_angle = 3.2484 -E_dihed = 0.5756 E_impro = 0.0000 E_vdwl = 793.7370 -E_coul = 14634.3025 E_long = -19485.7838 Press = 542.1482 -Volume = 10724.4668 -SHAKE stats (type/ave/delta) on step 2265000 - 2 1.08993 2.25595e-07 - 4 0.944936 1.9984e-15 - 5 0.999933 3.73649e-06 - 6 109.47 0.000366099 ----------------- Step 2265000 ----- CPU = 6374.3808 (sec) ---------------- -TotEng = -3396.7717 KinEng = 634.3835 Temp = 292.8750 -PotEng = -4031.1552 E_bond = 0.2757 E_angle = 1.2373 -E_dihed = 0.0921 E_impro = 0.0000 E_vdwl = 746.7965 -E_coul = 14705.8083 E_long = -19485.3650 Press = -246.5342 -Volume = 10926.9956 -SHAKE stats (type/ave/delta) on step 2270000 - 2 1.09005 4.66677e-07 - 4 0.94504 0 - 5 1.00004 4.74867e-06 - 6 109.47 0.000475329 ----------------- Step 2270000 ----- CPU = 6387.5321 (sec) ---------------- -TotEng = -3332.8583 KinEng = 632.3878 Temp = 291.9537 -PotEng = -3965.2461 E_bond = 0.2404 E_angle = 5.9057 -E_dihed = 1.4924 E_impro = 0.0000 E_vdwl = 759.3172 -E_coul = 14749.2664 E_long = -19481.4682 Press = -307.4742 -Volume = 11462.8224 -SHAKE stats (type/ave/delta) on step 2275000 - 2 1.09011 5.66352e-07 - 4 0.945094 1.11022e-16 - 5 1.0001 8.3513e-06 - 6 109.47 0.000502855 ----------------- Step 2275000 ----- CPU = 6399.8363 (sec) ---------------- -TotEng = -3388.5068 KinEng = 644.2629 Temp = 297.4360 -PotEng = -4032.7697 E_bond = 0.3909 E_angle = 4.3200 -E_dihed = 0.4821 E_impro = 0.0000 E_vdwl = 852.8643 -E_coul = 14595.2234 E_long = -19486.0503 Press = 1630.0705 -Volume = 10935.3954 -SHAKE stats (type/ave/delta) on step 2280000 - 2 1.09001 3.21418e-06 - 4 0.945006 0 - 5 1.00001 1.03002e-05 - 6 109.47 0.0009073 ----------------- Step 2280000 ----- CPU = 6412.7455 (sec) ---------------- -TotEng = -3385.9233 KinEng = 643.5435 Temp = 297.1039 -PotEng = -4029.4668 E_bond = 0.4329 E_angle = 5.0052 -E_dihed = 0.3497 E_impro = 0.0000 E_vdwl = 811.1629 -E_coul = 14638.5682 E_long = -19484.9857 Press = 723.1065 -Volume = 10948.7536 -SHAKE stats (type/ave/delta) on step 2285000 - 2 1.08989 6.2321e-07 - 4 0.944908 0 - 5 0.999903 7.08695e-06 - 6 109.47 0.000895845 ----------------- Step 2285000 ----- CPU = 6426.2541 (sec) ---------------- -TotEng = -3362.8658 KinEng = 656.0412 Temp = 302.8737 -PotEng = -4018.9070 E_bond = 0.3139 E_angle = 4.2282 -E_dihed = 0.3752 E_impro = 0.0000 E_vdwl = 782.9108 -E_coul = 14675.4466 E_long = -19482.1817 Press = 146.0748 -Volume = 11176.6292 -SHAKE stats (type/ave/delta) on step 2290000 - 2 1.08993 5.37825e-07 - 4 0.944941 0 - 5 0.999937 4.89912e-06 - 6 109.47 0.000457243 ----------------- Step 2290000 ----- CPU = 6439.9904 (sec) ---------------- -TotEng = -3343.7908 KinEng = 685.7766 Temp = 316.6016 -PotEng = -4029.5675 E_bond = 0.7389 E_angle = 4.6208 -E_dihed = 0.7434 E_impro = 0.0000 E_vdwl = 778.1117 -E_coul = 14671.7993 E_long = -19485.5816 Press = 172.7351 -Volume = 11007.3771 -SHAKE stats (type/ave/delta) on step 2295000 - 2 1.08987 5.73736e-07 - 4 0.944886 0 - 5 0.999879 6.95866e-06 - 6 109.47 0.000717133 ----------------- Step 2295000 ----- CPU = 6454.2252 (sec) ---------------- -TotEng = -3381.4188 KinEng = 692.2881 Temp = 319.6077 -PotEng = -4073.7069 E_bond = 0.5951 E_angle = 4.2327 -E_dihed = 0.1887 E_impro = 0.0000 E_vdwl = 793.7974 -E_coul = 14610.1689 E_long = -19482.6898 Press = 486.6989 -Volume = 10857.8046 -SHAKE stats (type/ave/delta) on step 2300000 - 2 1.08998 3.86113e-07 + 5 1.00001 5.56301e-06 + 6 109.47 0.000557702 +---------------- Step 110000 ----- CPU = 370.2496 (sec) ---------------- +TotEng = -3395.9968 KinEng = 636.0642 Temp = 293.6509 +PotEng = -4032.0610 E_bond = 0.5332 E_angle = 4.3328 +E_dihed = 0.2632 E_impro = 0.0000 E_vdwl = 790.9372 +E_coul = 14697.5230 E_long = -19525.6504 Press = 560.5808 +Volume = 10762.3924 +SHAKE stats (type/ave/delta) on step 115000 + 2 1.09003 5.67755e-07 + 4 0.94503 0 + 5 1.00003 4.2984e-06 + 6 109.47 0.000414531 +---------------- Step 115000 ----- CPU = 387.6323 (sec) ---------------- +TotEng = -3403.3058 KinEng = 609.8880 Temp = 281.5662 +PotEng = -4013.1938 E_bond = 0.1679 E_angle = 4.9335 +E_dihed = 0.7395 E_impro = 0.0000 E_vdwl = 774.7840 +E_coul = 14731.5982 E_long = -19525.4169 Press = -225.7362 +Volume = 11240.2031 +SHAKE stats (type/ave/delta) on step 120000 + 2 1.08999 3.32751e-06 + 4 0.944982 0 + 5 0.999992 1.13765e-05 + 6 109.47 0.00124541 +---------------- Step 120000 ----- CPU = 404.8567 (sec) ---------------- +TotEng = -3429.5427 KinEng = 632.9701 Temp = 292.2225 +PotEng = -4062.5129 E_bond = 0.0267 E_angle = 2.3056 +E_dihed = 0.9651 E_impro = 0.0000 E_vdwl = 802.6599 +E_coul = 14655.7272 E_long = -19524.1973 Press = 694.7711 +Volume = 10788.2680 +SHAKE stats (type/ave/delta) on step 125000 + 2 1.08998 8.85669e-07 4 0.944984 0 - 5 0.999984 3.71113e-06 - 6 109.47 0.000371735 ----------------- Step 2300000 ----- CPU = 6468.3793 (sec) ---------------- -TotEng = -3374.4138 KinEng = 641.9484 Temp = 296.3675 -PotEng = -4016.3622 E_bond = 0.0663 E_angle = 5.6992 -E_dihed = 0.0927 E_impro = 0.0000 E_vdwl = 746.4245 -E_coul = 14716.4728 E_long = -19485.1177 Press = 188.0519 -Volume = 10720.7454 -SHAKE stats (type/ave/delta) on step 2305000 - 2 1.09009 8.48672e-07 - 4 0.945078 0 - 5 1.00008 1.12205e-05 - 6 109.47 0.000907539 ----------------- Step 2305000 ----- CPU = 6483.3090 (sec) ---------------- -TotEng = -3309.4558 KinEng = 668.6233 Temp = 308.6825 -PotEng = -3978.0791 E_bond = 0.2103 E_angle = 3.8989 -E_dihed = 0.1047 E_impro = 0.0000 E_vdwl = 753.9535 -E_coul = 14748.4771 E_long = -19484.7236 Press = -148.2588 -Volume = 11136.0989 -SHAKE stats (type/ave/delta) on step 2310000 - 2 1.08998 1.9822e-06 - 4 0.944978 0 - 5 0.999978 7.70205e-06 - 6 109.47 0.000758313 ----------------- Step 2310000 ----- CPU = 6497.5801 (sec) ---------------- -TotEng = -3324.3038 KinEng = 660.6119 Temp = 304.9839 -PotEng = -3984.9157 E_bond = 0.1842 E_angle = 3.9971 -E_dihed = 0.5581 E_impro = 0.0000 E_vdwl = 775.3713 -E_coul = 14719.8721 E_long = -19484.8985 Press = 252.4733 -Volume = 11089.8122 -SHAKE stats (type/ave/delta) on step 2315000 - 2 1.09 7.07749e-08 - 4 0.944996 9.99201e-16 - 5 0.999996 3.36209e-06 - 6 109.47 0.000374386 ----------------- Step 2315000 ----- CPU = 6512.0972 (sec) ---------------- -TotEng = -3355.0514 KinEng = 650.7132 Temp = 300.4139 -PotEng = -4005.7645 E_bond = 0.2367 E_angle = 3.4123 -E_dihed = 0.8979 E_impro = 0.0000 E_vdwl = 774.2861 -E_coul = 14699.8715 E_long = -19484.4691 Press = 290.7504 -Volume = 10974.3359 -SHAKE stats (type/ave/delta) on step 2320000 - 2 1.08997 1.76994e-06 - 4 0.944971 0 - 5 0.99997 7.28543e-06 - 6 109.47 0.000554243 ----------------- Step 2320000 ----- CPU = 6527.1701 (sec) ---------------- -TotEng = -3361.6315 KinEng = 660.8009 Temp = 305.0711 -PotEng = -4022.4323 E_bond = 0.5351 E_angle = 3.3640 -E_dihed = 0.8141 E_impro = 0.0000 E_vdwl = 761.1225 -E_coul = 14696.0537 E_long = -19484.3217 Press = -82.1264 -Volume = 10950.1441 -SHAKE stats (type/ave/delta) on step 2325000 - 2 1.09004 7.30982e-07 - 4 0.945033 0 - 5 1.00004 4.01887e-06 - 6 109.47 0.000444318 ----------------- Step 2325000 ----- CPU = 6542.3732 (sec) ---------------- -TotEng = -3366.1475 KinEng = 652.6504 Temp = 301.3083 -PotEng = -4018.7979 E_bond = 0.3500 E_angle = 4.6968 -E_dihed = 0.3661 E_impro = 0.0000 E_vdwl = 750.0395 -E_coul = 14709.6598 E_long = -19483.9101 Press = -76.2422 -Volume = 10953.6804 -SHAKE stats (type/ave/delta) on step 2330000 - 2 1.09003 1.73138e-06 - 4 0.945027 1.22125e-15 - 5 1.00003 5.94748e-06 - 6 109.47 0.000509775 ----------------- Step 2330000 ----- CPU = 6557.4278 (sec) ---------------- -TotEng = -3370.1339 KinEng = 640.4779 Temp = 295.6886 -PotEng = -4010.6117 E_bond = 0.3609 E_angle = 3.3149 -E_dihed = 0.0904 E_impro = 0.0000 E_vdwl = 748.7508 -E_coul = 14718.9611 E_long = -19482.0898 Press = -72.6495 -Volume = 10790.1543 -SHAKE stats (type/ave/delta) on step 2335000 - 2 1.09005 7.0621e-07 - 4 0.945046 0 - 5 1.00005 6.52684e-06 - 6 109.47 0.000493432 ----------------- Step 2335000 ----- CPU = 6571.7548 (sec) ---------------- -TotEng = -3360.2539 KinEng = 643.3008 Temp = 296.9919 -PotEng = -4003.5546 E_bond = 0.7486 E_angle = 3.9397 -E_dihed = 0.2428 E_impro = 0.0000 E_vdwl = 769.3182 -E_coul = 14707.0138 E_long = -19484.8178 Press = 255.1714 -Volume = 10876.2506 -SHAKE stats (type/ave/delta) on step 2340000 - 2 1.09017 2.89323e-06 - 4 0.945147 0 - 5 1.00016 1.54972e-05 - 6 109.47 0.00163788 ----------------- Step 2340000 ----- CPU = 6585.9381 (sec) ---------------- -TotEng = -3425.7717 KinEng = 623.9683 Temp = 288.0667 -PotEng = -4049.7400 E_bond = 0.8889 E_angle = 3.4615 -E_dihed = 1.2618 E_impro = 0.0000 E_vdwl = 763.0561 -E_coul = 14666.0600 E_long = -19484.4683 Press = -333.3483 -Volume = 10973.9549 -SHAKE stats (type/ave/delta) on step 2345000 - 2 1.08995 1.32423e-06 - 4 0.944959 0 - 5 0.999958 4.66418e-06 - 6 109.47 0.000505233 ----------------- Step 2345000 ----- CPU = 6599.8092 (sec) ---------------- -TotEng = -3406.7427 KinEng = 622.9988 Temp = 287.6190 -PotEng = -4029.7415 E_bond = 2.2545 E_angle = 3.8732 -E_dihed = 0.9124 E_impro = 0.0000 E_vdwl = 769.3780 -E_coul = 14679.6425 E_long = -19485.8021 Press = -324.2305 -Volume = 11143.4977 -SHAKE stats (type/ave/delta) on step 2350000 - 2 1.0899 6.76463e-07 - 4 0.944911 0 - 5 0.999905 6.48027e-06 - 6 109.47 0.000519388 ----------------- Step 2350000 ----- CPU = 6613.6658 (sec) ---------------- -TotEng = -3341.3782 KinEng = 671.3364 Temp = 309.9350 -PotEng = -4012.7146 E_bond = 0.3105 E_angle = 7.3043 -E_dihed = 0.4735 E_impro = 0.0000 E_vdwl = 764.4403 -E_coul = 14700.0910 E_long = -19485.3343 Press = 17.9674 -Volume = 11109.1142 -SHAKE stats (type/ave/delta) on step 2355000 - 2 1.0901 1.38138e-06 - 4 0.945085 0 - 5 1.00009 1.00447e-05 - 6 109.47 0.000799555 ----------------- Step 2355000 ----- CPU = 6627.2145 (sec) ---------------- -TotEng = -3392.7183 KinEng = 634.0252 Temp = 292.7096 -PotEng = -4026.7436 E_bond = 0.9704 E_angle = 3.9100 -E_dihed = 0.1896 E_impro = 0.0000 E_vdwl = 765.2321 -E_coul = 14686.1994 E_long = -19483.2450 Press = -17.6994 -Volume = 10851.2932 -SHAKE stats (type/ave/delta) on step 2360000 - 2 1.08996 8.80518e-06 - 4 0.94497 0 - 5 0.999968 2.3607e-05 - 6 109.47 0.00113709 ----------------- Step 2360000 ----- CPU = 6641.1059 (sec) ---------------- -TotEng = -3326.4499 KinEng = 704.3893 Temp = 325.1945 -PotEng = -4030.8392 E_bond = 0.8045 E_angle = 5.0017 -E_dihed = 2.2908 E_impro = 0.0000 E_vdwl = 809.1280 -E_coul = 14638.6662 E_long = -19486.7303 Press = 1064.9349 -Volume = 10893.1236 -SHAKE stats (type/ave/delta) on step 2365000 - 2 1.08999 2.80154e-06 - 4 0.944989 0 - 5 0.999989 6.06282e-06 - 6 109.47 0.000506571 ----------------- Step 2365000 ----- CPU = 6655.3342 (sec) ---------------- -TotEng = -3430.5450 KinEng = 604.5625 Temp = 279.1076 -PotEng = -4035.1075 E_bond = 0.1720 E_angle = 5.4247 -E_dihed = 0.5836 E_impro = 0.0000 E_vdwl = 767.2294 -E_coul = 14678.7074 E_long = -19487.2246 Press = 97.6689 -Volume = 10730.7185 -SHAKE stats (type/ave/delta) on step 2370000 - 2 1.08989 2.47258e-07 - 4 0.944908 0 - 5 0.999904 3.71797e-06 - 6 109.47 0.000363686 ----------------- Step 2370000 ----- CPU = 6669.1593 (sec) ---------------- -TotEng = -3344.5077 KinEng = 682.2366 Temp = 314.9673 -PotEng = -4026.7443 E_bond = 0.8434 E_angle = 3.6463 -E_dihed = 1.0914 E_impro = 0.0000 E_vdwl = 771.3088 -E_coul = 14676.0624 E_long = -19479.6966 Press = -68.5899 -Volume = 11063.4288 -SHAKE stats (type/ave/delta) on step 2375000 - 2 1.09028 1.32138e-06 - 4 0.945241 0 - 5 1.00026 1.07598e-05 - 6 109.47 0.000847938 ----------------- Step 2375000 ----- CPU = 6682.9820 (sec) ---------------- -TotEng = -3415.6812 KinEng = 628.1695 Temp = 290.0062 -PotEng = -4043.8507 E_bond = 0.5858 E_angle = 5.1527 -E_dihed = 1.4917 E_impro = 0.0000 E_vdwl = 732.6259 -E_coul = 14700.4370 E_long = -19484.1437 Press = -932.9300 -Volume = 11041.3445 -SHAKE stats (type/ave/delta) on step 2380000 - 2 1.09 1.23653e-06 + 5 0.999985 9.1596e-06 + 6 109.47 0.00086389 +---------------- Step 125000 ----- CPU = 422.2748 (sec) ---------------- +TotEng = -3443.3160 KinEng = 638.9669 Temp = 294.9910 +PotEng = -4082.2829 E_bond = 0.2166 E_angle = 1.8628 +E_dihed = 1.8309 E_impro = 0.0000 E_vdwl = 822.5481 +E_coul = 14612.5556 E_long = -19521.2970 Press = 956.6298 +Volume = 10613.0102 +SHAKE stats (type/ave/delta) on step 130000 + 2 1.08997 6.0454e-07 + 4 0.944973 0 + 5 0.999973 4.02159e-06 + 6 109.47 0.000410782 +---------------- Step 130000 ----- CPU = 438.3950 (sec) ---------------- +TotEng = -3324.8460 KinEng = 655.4607 Temp = 302.6057 +PotEng = -3980.3067 E_bond = 0.0393 E_angle = 1.9320 +E_dihed = 0.7564 E_impro = 0.0000 E_vdwl = 745.5789 +E_coul = 14793.9004 E_long = -19522.5137 Press = -332.0335 +Volume = 11138.5443 +SHAKE stats (type/ave/delta) on step 135000 + 2 1.08992 1.29857e-07 + 4 0.944933 0 + 5 0.99993 3.92755e-06 + 6 109.47 0.000359885 +---------------- Step 135000 ----- CPU = 453.2347 (sec) ---------------- +TotEng = -3373.8197 KinEng = 624.3731 Temp = 288.2535 +PotEng = -3998.1928 E_bond = 1.8263 E_angle = 3.0113 +E_dihed = 0.0362 E_impro = 0.0000 E_vdwl = 702.6365 +E_coul = 14818.8553 E_long = -19524.5584 Press = -1454.9061 +Volume = 11252.1902 +SHAKE stats (type/ave/delta) on step 140000 + 2 1.09002 2.21857e-06 + 4 0.945015 0 + 5 1.00002 1.06162e-05 + 6 109.47 0.000958312 +---------------- Step 140000 ----- CPU = 467.9989 (sec) ---------------- +TotEng = -3364.9213 KinEng = 648.7265 Temp = 299.4967 +PotEng = -4013.6477 E_bond = 0.3620 E_angle = 2.6979 +E_dihed = 0.5444 E_impro = 0.0000 E_vdwl = 739.2572 +E_coul = 14769.5534 E_long = -19526.0625 Press = -252.2934 +Volume = 10997.4831 +SHAKE stats (type/ave/delta) on step 145000 + 2 1.09006 5.96657e-07 + 4 0.945048 0 + 5 1.00005 6.02951e-06 + 6 109.47 0.000429489 +---------------- Step 145000 ----- CPU = 483.0157 (sec) ---------------- +TotEng = -3365.5437 KinEng = 661.4806 Temp = 305.3849 +PotEng = -4027.0243 E_bond = 0.6786 E_angle = 4.6813 +E_dihed = 0.8623 E_impro = 0.0000 E_vdwl = 735.2598 +E_coul = 14754.1356 E_long = -19522.6420 Press = -541.5935 +Volume = 10916.5169 +SHAKE stats (type/ave/delta) on step 150000 + 2 1.09 7.83363e-07 4 0.945001 0 - 5 1 7.38109e-06 - 6 109.47 0.00069911 ----------------- Step 2380000 ----- CPU = 6696.0498 (sec) ---------------- -TotEng = -3369.7438 KinEng = 636.9606 Temp = 294.0648 -PotEng = -4006.7044 E_bond = 1.4997 E_angle = 4.0234 -E_dihed = 1.1998 E_impro = 0.0000 E_vdwl = 713.7421 -E_coul = 14759.1671 E_long = -19486.3365 Press = -1198.6708 -Volume = 11044.4856 -SHAKE stats (type/ave/delta) on step 2385000 - 2 1.08993 6.8359e-07 - 4 0.944939 1.33227e-15 - 5 0.999936 5.47985e-06 - 6 109.47 0.000397133 ----------------- Step 2385000 ----- CPU = 6709.5752 (sec) ---------------- -TotEng = -3344.3301 KinEng = 659.4846 Temp = 304.4634 -PotEng = -4003.8147 E_bond = 0.6652 E_angle = 3.2710 -E_dihed = 0.0937 E_impro = 0.0000 E_vdwl = 753.8771 -E_coul = 14724.1275 E_long = -19485.8492 Press = 30.6408 -Volume = 10814.4392 -SHAKE stats (type/ave/delta) on step 2390000 - 2 1.09003 2.47043e-06 - 4 0.945028 0 - 5 1.00003 1.04563e-05 - 6 109.47 0.000638255 ----------------- Step 2390000 ----- CPU = 6722.9336 (sec) ---------------- -TotEng = -3392.5703 KinEng = 634.4443 Temp = 292.9031 -PotEng = -4027.0147 E_bond = 0.0184 E_angle = 2.9236 -E_dihed = 0.2964 E_impro = 0.0000 E_vdwl = 756.6299 -E_coul = 14694.7498 E_long = -19481.6328 Press = 169.3518 -Volume = 10700.8659 -SHAKE stats (type/ave/delta) on step 2395000 - 2 1.09005 2.2625e-06 - 4 0.945042 0 - 5 1.00004 8.69954e-06 - 6 109.47 0.000928843 ----------------- Step 2395000 ----- CPU = 6735.8078 (sec) ---------------- -TotEng = -3408.8654 KinEng = 649.3795 Temp = 299.7982 -PotEng = -4058.2449 E_bond = 0.1179 E_angle = 4.1993 -E_dihed = 0.8429 E_impro = 0.0000 E_vdwl = 766.2146 -E_coul = 14654.1070 E_long = -19483.7266 Press = -322.7308 -Volume = 10956.8484 -SHAKE stats (type/ave/delta) on step 2400000 - 2 1.08986 3.27152e-06 - 4 0.944881 0 - 5 0.999875 8.85827e-06 - 6 109.47 0.000789559 ----------------- Step 2400000 ----- CPU = 6748.6137 (sec) ---------------- -TotEng = -3402.7028 KinEng = 650.4679 Temp = 300.3007 -PotEng = -4053.1707 E_bond = 0.1203 E_angle = 4.2077 -E_dihed = 0.3946 E_impro = 0.0000 E_vdwl = 739.9928 -E_coul = 14685.4275 E_long = -19483.3137 Press = -486.6888 -Volume = 10800.6718 -SHAKE stats (type/ave/delta) on step 2405000 - 2 1.0899 6.05101e-07 + 5 1 4.78698e-06 + 6 109.47 0.000545209 +---------------- Step 150000 ----- CPU = 497.8270 (sec) ---------------- +TotEng = -3415.3814 KinEng = 613.1928 Temp = 283.0920 +PotEng = -4028.5743 E_bond = 2.0730 E_angle = 3.2339 +E_dihed = 0.4301 E_impro = 0.0000 E_vdwl = 814.4732 +E_coul = 14674.4143 E_long = -19523.1987 Press = 808.0729 +Volume = 10882.0543 +SHAKE stats (type/ave/delta) on step 155000 + 2 1.09016 3.60794e-07 + 4 0.945138 0 + 5 1.00015 5.35977e-06 + 6 109.47 0.000449663 +---------------- Step 155000 ----- CPU = 514.3549 (sec) ---------------- +TotEng = -3346.2343 KinEng = 671.4228 Temp = 309.9749 +PotEng = -4017.6571 E_bond = 0.0298 E_angle = 5.5357 +E_dihed = 0.1224 E_impro = 0.0000 E_vdwl = 727.7866 +E_coul = 14773.8575 E_long = -19524.9890 Press = -651.4365 +Volume = 10902.9896 +SHAKE stats (type/ave/delta) on step 160000 + 2 1.08998 6.01418e-07 + 4 0.944985 0 + 5 0.999985 5.57758e-06 + 6 109.47 0.00042736 +---------------- Step 160000 ----- CPU = 530.8426 (sec) ---------------- +TotEng = -3376.3753 KinEng = 637.9877 Temp = 294.5390 +PotEng = -4014.3630 E_bond = 0.3724 E_angle = 8.3989 +E_dihed = 1.1536 E_impro = 0.0000 E_vdwl = 724.6899 +E_coul = 14775.1960 E_long = -19524.1738 Press = -516.4419 +Volume = 10889.0617 +SHAKE stats (type/ave/delta) on step 165000 + 2 1.08994 1.19356e-07 + 4 0.944949 0 + 5 0.999947 4.49257e-06 + 6 109.47 0.00038044 +---------------- Step 165000 ----- CPU = 547.4904 (sec) ---------------- +TotEng = -3411.1410 KinEng = 632.8141 Temp = 292.1505 +PotEng = -4043.9552 E_bond = 0.3048 E_angle = 3.5217 +E_dihed = 0.8447 E_impro = 0.0000 E_vdwl = 770.1639 +E_coul = 14706.4910 E_long = -19525.2813 Press = 149.5374 +Volume = 10862.5855 +SHAKE stats (type/ave/delta) on step 170000 + 2 1.09008 2.21785e-06 + 4 0.945074 0 + 5 1.00008 1.13031e-05 + 6 109.47 0.000778063 +---------------- Step 170000 ----- CPU = 564.0379 (sec) ---------------- +TotEng = -3385.8519 KinEng = 659.8733 Temp = 304.6429 +PotEng = -4045.7252 E_bond = 0.1309 E_angle = 6.1756 +E_dihed = 0.7919 E_impro = 0.0000 E_vdwl = 767.9813 +E_coul = 14704.6129 E_long = -19525.4177 Press = -282.5035 +Volume = 10874.5678 +SHAKE stats (type/ave/delta) on step 175000 + 2 1.09019 6.80958e-07 + 4 0.945165 0 + 5 1.00018 4.69781e-06 + 6 109.47 0.000375355 +---------------- Step 175000 ----- CPU = 580.5793 (sec) ---------------- +TotEng = -3387.9184 KinEng = 639.3612 Temp = 295.1731 +PotEng = -4027.2796 E_bond = 0.4691 E_angle = 2.7061 +E_dihed = 1.5753 E_impro = 0.0000 E_vdwl = 696.5346 +E_coul = 14799.8069 E_long = -19528.3716 Press = -1273.6869 +Volume = 10890.7722 +SHAKE stats (type/ave/delta) on step 180000 + 2 1.08999 1.89007e-06 + 4 0.944987 0 + 5 0.999987 5.47675e-06 + 6 109.47 0.000559091 +---------------- Step 180000 ----- CPU = 596.9762 (sec) ---------------- +TotEng = -3387.4223 KinEng = 659.0283 Temp = 304.2528 +PotEng = -4046.4506 E_bond = 1.4434 E_angle = 4.6045 +E_dihed = 0.5222 E_impro = 0.0000 E_vdwl = 817.9597 +E_coul = 14654.9515 E_long = -19525.9320 Press = 715.1634 +Volume = 11144.2260 +SHAKE stats (type/ave/delta) on step 185000 + 2 1.09008 2.58348e-07 + 4 0.945071 0 + 5 1.00008 4.66585e-06 + 6 109.47 0.00038159 +---------------- Step 185000 ----- CPU = 614.1969 (sec) ---------------- +TotEng = -3343.3714 KinEng = 669.2349 Temp = 308.9648 +PotEng = -4012.6063 E_bond = 0.4491 E_angle = 4.6119 +E_dihed = 2.4968 E_impro = 0.0000 E_vdwl = 728.5417 +E_coul = 14776.1753 E_long = -19524.8811 Press = -944.5213 +Volume = 11091.5625 +SHAKE stats (type/ave/delta) on step 190000 + 2 1.09014 4.92187e-06 + 4 0.945117 0 + 5 1.00013 1.69937e-05 + 6 109.47 0.00129787 +---------------- Step 190000 ----- CPU = 631.0513 (sec) ---------------- +TotEng = -3418.1004 KinEng = 640.5050 Temp = 295.7011 +PotEng = -4058.6054 E_bond = 1.9747 E_angle = 5.2787 +E_dihed = 1.0886 E_impro = 0.0000 E_vdwl = 692.5740 +E_coul = 14766.0096 E_long = -19525.5309 Press = -2259.5119 +Volume = 11123.6185 +SHAKE stats (type/ave/delta) on step 195000 + 2 1.08996 4.94662e-07 + 4 0.944961 0 + 5 0.99996 5.46467e-06 + 6 109.47 0.000512858 +---------------- Step 195000 ----- CPU = 647.4498 (sec) ---------------- +TotEng = -3381.7180 KinEng = 647.3752 Temp = 298.8729 +PotEng = -4029.0932 E_bond = 0.1453 E_angle = 4.5228 +E_dihed = 0.4590 E_impro = 0.0000 E_vdwl = 757.1158 +E_coul = 14733.7510 E_long = -19525.0871 Press = -41.8133 +Volume = 10815.0035 +SHAKE stats (type/ave/delta) on step 200000 + 2 1.09 1.92738e-06 + 4 0.944999 0 + 5 0.999999 6.84697e-06 + 6 109.47 0.000516176 +---------------- Step 200000 ----- CPU = 663.9262 (sec) ---------------- +TotEng = -3391.5815 KinEng = 618.4409 Temp = 285.5148 +PotEng = -4010.0224 E_bond = 0.3707 E_angle = 0.7553 +E_dihed = 1.4872 E_impro = 0.0000 E_vdwl = 783.7806 +E_coul = 14725.9165 E_long = -19522.3326 Press = 527.6437 +Volume = 10851.6136 +SHAKE stats (type/ave/delta) on step 205000 + 2 1.08999 4.43438e-06 + 4 0.94499 0 + 5 0.999992 1.57719e-05 + 6 109.47 0.00146344 +---------------- Step 205000 ----- CPU = 680.2713 (sec) ---------------- +TotEng = -3412.3284 KinEng = 639.4138 Temp = 295.1974 +PotEng = -4051.7423 E_bond = 1.5143 E_angle = 5.0137 +E_dihed = 0.0306 E_impro = 0.0000 E_vdwl = 781.7054 +E_coul = 14684.1887 E_long = -19524.1950 Press = 333.4357 +Volume = 10879.0980 +SHAKE stats (type/ave/delta) on step 210000 + 2 1.09004 1.14034e-06 + 4 0.945035 0 + 5 1.00004 6.43958e-06 + 6 109.47 0.000619495 +---------------- Step 210000 ----- CPU = 696.8678 (sec) ---------------- +TotEng = -3445.7569 KinEng = 640.6677 Temp = 295.7762 +PotEng = -4086.4245 E_bond = 1.4060 E_angle = 2.1502 +E_dihed = 0.1560 E_impro = 0.0000 E_vdwl = 756.8587 +E_coul = 14679.1195 E_long = -19526.1149 Press = -791.3468 +Volume = 10952.0287 +SHAKE stats (type/ave/delta) on step 215000 + 2 1.09006 5.4799e-07 + 4 0.945048 0 + 5 1.00005 4.73391e-06 + 6 109.47 0.000367041 +---------------- Step 215000 ----- CPU = 713.6258 (sec) ---------------- +TotEng = -3381.1474 KinEng = 648.3681 Temp = 299.3313 +PotEng = -4029.5154 E_bond = 0.4454 E_angle = 5.1205 +E_dihed = 1.2318 E_impro = 0.0000 E_vdwl = 775.2026 +E_coul = 14710.4723 E_long = -19521.9881 Press = 293.3635 +Volume = 10747.0883 +SHAKE stats (type/ave/delta) on step 220000 + 2 1.08993 2.12549e-06 + 4 0.944936 0 + 5 0.999933 8.52617e-06 + 6 109.47 0.000785741 +---------------- Step 220000 ----- CPU = 730.4069 (sec) ---------------- +TotEng = -3414.6155 KinEng = 656.0599 Temp = 302.8823 +PotEng = -4070.6754 E_bond = 0.9604 E_angle = 2.6958 +E_dihed = 0.1011 E_impro = 0.0000 E_vdwl = 764.3836 +E_coul = 14686.1659 E_long = -19524.9821 Press = -417.5253 +Volume = 11057.5792 +SHAKE stats (type/ave/delta) on step 225000 + 2 1.08991 8.04685e-07 + 4 0.944922 0 + 5 0.999918 3.86893e-06 + 6 109.47 0.000359961 +---------------- Step 225000 ----- CPU = 747.2590 (sec) ---------------- +TotEng = -3364.4019 KinEng = 663.4384 Temp = 306.2888 +PotEng = -4027.8404 E_bond = 0.2925 E_angle = 4.2869 +E_dihed = 0.1872 E_impro = 0.0000 E_vdwl = 717.7454 +E_coul = 14777.0383 E_long = -19527.3907 Press = -685.0149 +Volume = 10749.0914 +SHAKE stats (type/ave/delta) on step 230000 + 2 1.08992 3.53057e-06 + 4 0.944927 0 + 5 0.999923 5.36183e-06 + 6 109.47 0.000490728 +---------------- Step 230000 ----- CPU = 764.0707 (sec) ---------------- +TotEng = -3307.9253 KinEng = 658.6842 Temp = 304.0939 +PotEng = -3966.6094 E_bond = 2.4813 E_angle = 1.3427 +E_dihed = 1.0218 E_impro = 0.0000 E_vdwl = 754.6200 +E_coul = 14799.5218 E_long = -19525.5969 Press = 360.7127 +Volume = 10986.8590 +SHAKE stats (type/ave/delta) on step 235000 + 2 1.0901 5.05331e-06 + 4 0.945081 0 + 5 1.00009 1.11278e-05 + 6 109.47 0.0013406 +---------------- Step 235000 ----- CPU = 781.1597 (sec) ---------------- +TotEng = -3424.5721 KinEng = 638.8470 Temp = 294.9357 +PotEng = -4063.4191 E_bond = 0.0355 E_angle = 4.2678 +E_dihed = 0.3486 E_impro = 0.0000 E_vdwl = 803.3262 +E_coul = 14652.5529 E_long = -19523.9501 Press = 228.1055 +Volume = 11151.6366 +SHAKE stats (type/ave/delta) on step 240000 + 2 1.09004 1.48148e-07 + 4 0.945036 0 + 5 1.00004 4.09243e-06 + 6 109.47 0.000364929 +---------------- Step 240000 ----- CPU = 798.3970 (sec) ---------------- +TotEng = -3436.0121 KinEng = 658.5543 Temp = 304.0339 +PotEng = -4094.5664 E_bond = 1.3969 E_angle = 1.6665 +E_dihed = 0.1834 E_impro = 0.0000 E_vdwl = 798.6813 +E_coul = 14629.0830 E_long = -19525.5775 Press = 462.3198 +Volume = 10740.0757 +SHAKE stats (type/ave/delta) on step 245000 + 2 1.09007 2.50242e-06 + 4 0.945064 0 + 5 1.00007 6.38826e-06 + 6 109.47 0.000565324 +---------------- Step 245000 ----- CPU = 815.4703 (sec) ---------------- +TotEng = -3359.1550 KinEng = 647.1078 Temp = 298.7494 +PotEng = -4006.2629 E_bond = 2.7635 E_angle = 3.7299 +E_dihed = 1.0755 E_impro = 0.0000 E_vdwl = 810.5736 +E_coul = 14699.3866 E_long = -19523.7921 Press = 991.6740 +Volume = 11074.0642 +SHAKE stats (type/ave/delta) on step 250000 + 2 1.08988 5.24732e-07 + 4 0.944892 0 + 5 0.999887 4.85837e-06 + 6 109.47 0.000480311 +---------------- Step 250000 ----- CPU = 832.4761 (sec) ---------------- +TotEng = -3436.3868 KinEng = 638.4127 Temp = 294.7352 +PotEng = -4074.7995 E_bond = 0.5978 E_angle = 3.4949 +E_dihed = 0.4266 E_impro = 0.0000 E_vdwl = 786.0349 +E_coul = 14659.6795 E_long = -19525.0332 Press = -176.7309 +Volume = 10898.9780 +SHAKE stats (type/ave/delta) on step 255000 + 2 1.09002 2.42748e-06 + 4 0.945016 0 + 5 1.00002 1.23731e-05 + 6 109.47 0.00104868 +---------------- Step 255000 ----- CPU = 848.2317 (sec) ---------------- +TotEng = -3389.6377 KinEng = 638.0668 Temp = 294.5755 +PotEng = -4027.7045 E_bond = 0.1888 E_angle = 3.6900 +E_dihed = 0.3333 E_impro = 0.0000 E_vdwl = 780.1556 +E_coul = 14712.3687 E_long = -19524.4409 Press = 356.4881 +Volume = 10886.4216 +SHAKE stats (type/ave/delta) on step 260000 + 2 1.08993 8.70408e-07 + 4 0.944942 0 + 5 0.999939 6.09646e-06 + 6 109.47 0.000577888 +---------------- Step 260000 ----- CPU = 864.6608 (sec) ---------------- +TotEng = -3335.3106 KinEng = 643.4979 Temp = 297.0828 +PotEng = -3978.8084 E_bond = 0.5529 E_angle = 2.9941 +E_dihed = 1.0749 E_impro = 0.0000 E_vdwl = 743.9535 +E_coul = 14796.8598 E_long = -19524.2436 Press = -145.7478 +Volume = 11126.1377 +SHAKE stats (type/ave/delta) on step 265000 + 2 1.08996 4.23123e-06 + 4 0.944962 0 + 5 0.999961 7.18721e-06 + 6 109.47 0.000602108 +---------------- Step 265000 ----- CPU = 880.4656 (sec) ---------------- +TotEng = -3360.1289 KinEng = 665.0772 Temp = 307.0454 +PotEng = -4025.2061 E_bond = 0.0256 E_angle = 6.9487 +E_dihed = 1.2772 E_impro = 0.0000 E_vdwl = 756.0303 +E_coul = 14735.7374 E_long = -19525.2253 Press = 207.1733 +Volume = 10698.3774 +SHAKE stats (type/ave/delta) on step 270000 + 2 1.08996 9.33775e-07 + 4 0.944964 0 + 5 0.999963 5.86792e-06 + 6 109.47 0.000542276 +---------------- Step 270000 ----- CPU = 896.1987 (sec) ---------------- +TotEng = -3389.6148 KinEng = 650.0483 Temp = 300.1070 +PotEng = -4039.6631 E_bond = 1.6729 E_angle = 3.4571 +E_dihed = 0.3670 E_impro = 0.0000 E_vdwl = 767.2635 +E_coul = 14716.0307 E_long = -19528.4542 Press = 78.7211 +Volume = 10831.2530 +SHAKE stats (type/ave/delta) on step 275000 + 2 1.08998 1.21502e-06 + 4 0.94498 0 + 5 0.99998 5.43225e-06 + 6 109.47 0.000488216 +---------------- Step 275000 ----- CPU = 911.9800 (sec) ---------------- +TotEng = -3394.0824 KinEng = 616.5305 Temp = 284.6328 +PotEng = -4010.6129 E_bond = 2.0514 E_angle = 5.0389 +E_dihed = 1.0448 E_impro = 0.0000 E_vdwl = 821.2440 +E_coul = 14684.5381 E_long = -19524.5301 Press = 1093.5920 +Volume = 10821.5582 +SHAKE stats (type/ave/delta) on step 280000 + 2 1.09007 3.5088e-06 + 4 0.945062 0 + 5 1.00007 1.01647e-05 + 6 109.47 0.0010647 +---------------- Step 280000 ----- CPU = 929.1295 (sec) ---------------- +TotEng = -3375.2678 KinEng = 653.1684 Temp = 301.5474 +PotEng = -4028.4362 E_bond = 2.7524 E_angle = 2.6301 +E_dihed = 0.1490 E_impro = 0.0000 E_vdwl = 775.7157 +E_coul = 14713.3870 E_long = -19523.0705 Press = 342.7850 +Volume = 10929.6561 +SHAKE stats (type/ave/delta) on step 285000 + 2 1.09001 3.75429e-07 + 4 0.945011 0 + 5 1.00001 4.50484e-06 + 6 109.47 0.000396044 +---------------- Step 285000 ----- CPU = 946.2771 (sec) ---------------- +TotEng = -3408.8098 KinEng = 661.1397 Temp = 305.2275 +PotEng = -4069.9495 E_bond = 0.9963 E_angle = 4.2031 +E_dihed = 0.2632 E_impro = 0.0000 E_vdwl = 799.4136 +E_coul = 14649.1413 E_long = -19523.9671 Press = 655.1483 +Volume = 10766.6125 +SHAKE stats (type/ave/delta) on step 290000 + 2 1.08998 6.60152e-07 + 4 0.944986 0 + 5 0.999986 6.494e-06 + 6 109.47 0.000476754 +---------------- Step 290000 ----- CPU = 963.6583 (sec) ---------------- +TotEng = -3410.9642 KinEng = 651.2527 Temp = 300.6630 +PotEng = -4062.2170 E_bond = 0.8963 E_angle = 2.8522 +E_dihed = 0.1487 E_impro = 0.0000 E_vdwl = 854.7344 +E_coul = 14604.3700 E_long = -19525.2185 Press = 1500.3793 +Volume = 10844.0352 +SHAKE stats (type/ave/delta) on step 295000 + 2 1.09012 1.54783e-06 + 4 0.945103 0 + 5 1.00011 7.97141e-06 + 6 109.47 0.000742281 +---------------- Step 295000 ----- CPU = 980.5770 (sec) ---------------- +TotEng = -3420.8532 KinEng = 628.5194 Temp = 290.1678 +PotEng = -4049.3726 E_bond = 1.6446 E_angle = 6.2436 +E_dihed = 1.1014 E_impro = 0.0000 E_vdwl = 750.8954 +E_coul = 14715.8641 E_long = -19525.1217 Press = -715.5355 +Volume = 10959.0091 +SHAKE stats (type/ave/delta) on step 300000 + 2 1.09014 8.28925e-07 + 4 0.945117 0 + 5 1.00013 6.23536e-06 + 6 109.47 0.000594452 +---------------- Step 300000 ----- CPU = 997.9290 (sec) ---------------- +TotEng = -3458.5060 KinEng = 647.3965 Temp = 298.8827 +PotEng = -4105.9025 E_bond = 0.1001 E_angle = 3.1087 +E_dihed = 0.1089 E_impro = 0.0000 E_vdwl = 798.7935 +E_coul = 14616.1185 E_long = -19524.1321 Press = 258.9949 +Volume = 10681.2971 +SHAKE stats (type/ave/delta) on step 305000 + 2 1.09002 1.4037e-06 + 4 0.945019 0 + 5 1.00002 9.31735e-06 + 6 109.47 0.000874676 +---------------- Step 305000 ----- CPU = 1014.9763 (sec) ---------------- +TotEng = -3315.8742 KinEng = 668.6112 Temp = 308.6769 +PotEng = -3984.4854 E_bond = 1.0857 E_angle = 2.0002 +E_dihed = 0.8378 E_impro = 0.0000 E_vdwl = 742.0435 +E_coul = 14789.9785 E_long = -19520.4311 Press = 201.0702 +Volume = 10840.8021 +SHAKE stats (type/ave/delta) on step 310000 + 2 1.08989 1.97669e-06 + 4 0.944905 0 + 5 0.9999 8.37803e-06 + 6 109.47 0.000627545 +---------------- Step 310000 ----- CPU = 1031.9256 (sec) ---------------- +TotEng = -3372.3630 KinEng = 638.1082 Temp = 294.5946 +PotEng = -4010.4712 E_bond = 0.0826 E_angle = 3.0292 +E_dihed = 1.1963 E_impro = 0.0000 E_vdwl = 762.8949 +E_coul = 14747.2604 E_long = -19524.9346 Press = 212.2050 +Volume = 10853.4020 +SHAKE stats (type/ave/delta) on step 315000 + 2 1.08996 7.65503e-07 + 4 0.944964 0 + 5 0.999963 3.64463e-06 + 6 109.47 0.000396119 +---------------- Step 315000 ----- CPU = 1049.1560 (sec) ---------------- +TotEng = -3385.7391 KinEng = 661.5980 Temp = 305.4391 +PotEng = -4047.3371 E_bond = 0.2537 E_angle = 3.4515 +E_dihed = 0.9821 E_impro = 0.0000 E_vdwl = 753.9224 +E_coul = 14720.0717 E_long = -19526.0184 Press = -440.2506 +Volume = 10895.6213 +SHAKE stats (type/ave/delta) on step 320000 + 2 1.09008 7.50694e-07 + 4 0.94507 0 + 5 1.00008 6.73489e-06 + 6 109.47 0.000525186 +---------------- Step 320000 ----- CPU = 1066.2678 (sec) ---------------- +TotEng = -3401.0514 KinEng = 660.4270 Temp = 304.8985 +PotEng = -4061.4784 E_bond = 0.8991 E_angle = 3.7158 +E_dihed = 0.2499 E_impro = 0.0000 E_vdwl = 818.4545 +E_coul = 14640.7445 E_long = -19525.5421 Press = 663.0706 +Volume = 11007.5899 +SHAKE stats (type/ave/delta) on step 325000 + 2 1.09008 5.53606e-07 + 4 0.945072 0 + 5 1.00008 5.40471e-06 + 6 109.47 0.000468089 +---------------- Step 325000 ----- CPU = 1083.5127 (sec) ---------------- +TotEng = -3374.9945 KinEng = 614.0168 Temp = 283.4723 +PotEng = -3989.0112 E_bond = 0.0395 E_angle = 7.4693 +E_dihed = 0.5965 E_impro = 0.0000 E_vdwl = 781.6853 +E_coul = 14746.9011 E_long = -19525.7029 Press = 165.3373 +Volume = 11108.8193 +SHAKE stats (type/ave/delta) on step 330000 + 2 1.09003 1.91812e-07 + 4 0.945029 0 + 5 1.00003 4.84014e-06 + 6 109.47 0.000340902 +---------------- Step 330000 ----- CPU = 1100.4132 (sec) ---------------- +TotEng = -3394.2631 KinEng = 660.7362 Temp = 305.0412 +PotEng = -4054.9992 E_bond = 0.1397 E_angle = 5.6122 +E_dihed = 1.3431 E_impro = 0.0000 E_vdwl = 759.8662 +E_coul = 14704.7107 E_long = -19526.6711 Press = 101.3962 +Volume = 10695.6199 +SHAKE stats (type/ave/delta) on step 335000 + 2 1.0899 1.52466e-06 4 0.944909 0 - 5 0.999905 3.63539e-06 - 6 109.47 0.00038903 ----------------- Step 2405000 ----- CPU = 6762.5572 (sec) ---------------- -TotEng = -3353.4470 KinEng = 684.0269 Temp = 315.7938 -PotEng = -4037.4740 E_bond = 1.6295 E_angle = 3.4542 -E_dihed = 0.6927 E_impro = 0.0000 E_vdwl = 749.7269 -E_coul = 14692.4813 E_long = -19485.4586 Press = -237.8796 -Volume = 10891.0265 -SHAKE stats (type/ave/delta) on step 2410000 - 2 1.08994 4.19261e-06 - 4 0.944948 0 - 5 0.999945 1.2484e-05 - 6 109.47 0.000956101 ----------------- Step 2410000 ----- CPU = 6776.8084 (sec) ---------------- -TotEng = -3437.2446 KinEng = 641.2833 Temp = 296.0605 -PotEng = -4078.5279 E_bond = 0.1607 E_angle = 2.3989 -E_dihed = 1.3652 E_impro = 0.0000 E_vdwl = 826.8247 -E_coul = 14574.4957 E_long = -19483.7730 Press = 984.9078 -Volume = 10779.9805 -SHAKE stats (type/ave/delta) on step 2415000 - 2 1.08993 1.56638e-06 - 4 0.944939 0 - 5 0.999936 5.52866e-06 - 6 109.47 0.000704967 ----------------- Step 2415000 ----- CPU = 6790.6769 (sec) ---------------- -TotEng = -3327.4874 KinEng = 678.9532 Temp = 313.4514 -PotEng = -4006.4406 E_bond = 0.0431 E_angle = 5.6795 -E_dihed = 0.3460 E_impro = 0.0000 E_vdwl = 759.5049 -E_coul = 14712.0399 E_long = -19484.0540 Press = 70.9060 -Volume = 10966.5300 -SHAKE stats (type/ave/delta) on step 2420000 - 2 1.08995 2.29187e-06 - 4 0.944954 0 - 5 0.999951 6.98316e-06 - 6 109.47 0.000558646 ----------------- Step 2420000 ----- CPU = 6804.4743 (sec) ---------------- -TotEng = -3322.2666 KinEng = 646.7540 Temp = 298.5861 -PotEng = -3969.0206 E_bond = 0.2936 E_angle = 3.6174 -E_dihed = 0.8189 E_impro = 0.0000 E_vdwl = 745.6929 -E_coul = 14765.1879 E_long = -19484.6313 Press = -109.1082 -Volume = 11184.9306 -SHAKE stats (type/ave/delta) on step 2425000 - 2 1.08991 1.91223e-06 - 4 0.944923 0 - 5 0.99992 1.11809e-05 - 6 109.47 0.000943881 ----------------- Step 2425000 ----- CPU = 6818.3641 (sec) ---------------- -TotEng = -3440.2546 KinEng = 626.1275 Temp = 289.0635 -PotEng = -4066.3820 E_bond = 0.2189 E_angle = 2.6835 -E_dihed = 0.4045 E_impro = 0.0000 E_vdwl = 862.7313 -E_coul = 14549.0898 E_long = -19481.5100 Press = 1886.3263 -Volume = 10736.9194 -SHAKE stats (type/ave/delta) on step 2430000 - 2 1.09007 2.0512e-07 - 4 0.945065 0 - 5 1.00007 5.31731e-06 - 6 109.47 0.000445599 ----------------- Step 2430000 ----- CPU = 6832.4965 (sec) ---------------- -TotEng = -3352.1774 KinEng = 647.7598 Temp = 299.0504 -PotEng = -3999.9372 E_bond = 0.1356 E_angle = 1.9195 -E_dihed = 0.6251 E_impro = 0.0000 E_vdwl = 805.1972 -E_coul = 14675.0491 E_long = -19482.8638 Press = 1200.4923 -Volume = 10890.0799 -SHAKE stats (type/ave/delta) on step 2435000 - 2 1.09002 7.86978e-07 - 4 0.94502 0 - 5 1.00002 4.86302e-06 - 6 109.47 0.00043486 ----------------- Step 2435000 ----- CPU = 6846.5620 (sec) ---------------- -TotEng = -3419.4873 KinEng = 635.6740 Temp = 293.4708 -PotEng = -4055.1614 E_bond = 0.0286 E_angle = 2.5134 -E_dihed = 0.4919 E_impro = 0.0000 E_vdwl = 776.0908 -E_coul = 14653.7577 E_long = -19488.0438 Press = 0.2586 -Volume = 10884.2338 -SHAKE stats (type/ave/delta) on step 2440000 - 2 1.08989 7.43902e-07 - 4 0.944906 0 - 5 0.999901 5.39622e-06 - 6 109.47 0.000470893 ----------------- Step 2440000 ----- CPU = 6860.3327 (sec) ---------------- -TotEng = -3308.2462 KinEng = 676.8419 Temp = 312.4767 -PotEng = -3985.0881 E_bond = 0.1584 E_angle = 5.1211 -E_dihed = 0.3436 E_impro = 0.0000 E_vdwl = 730.5518 -E_coul = 14763.9829 E_long = -19485.2458 Press = 40.5687 -Volume = 10881.8609 -SHAKE stats (type/ave/delta) on step 2445000 - 2 1.0899 2.58221e-07 - 4 0.944911 0 - 5 0.999907 3.93329e-06 - 6 109.47 0.000363002 ----------------- Step 2445000 ----- CPU = 6873.9420 (sec) ---------------- -TotEng = -3392.0904 KinEng = 634.4410 Temp = 292.9016 -PotEng = -4026.5314 E_bond = 0.6303 E_angle = 5.2775 -E_dihed = 0.1580 E_impro = 0.0000 E_vdwl = 775.4544 -E_coul = 14677.6556 E_long = -19485.7071 Press = -78.9312 -Volume = 11060.4749 -SHAKE stats (type/ave/delta) on step 2450000 - 2 1.08991 2.95185e-06 - 4 0.944928 0 - 5 0.999923 7.73993e-06 - 6 109.47 0.000677305 ----------------- Step 2450000 ----- CPU = 6887.7838 (sec) ---------------- -TotEng = -3433.4046 KinEng = 614.8202 Temp = 283.8433 -PotEng = -4048.2248 E_bond = 0.8868 E_angle = 5.8969 -E_dihed = 0.6744 E_impro = 0.0000 E_vdwl = 844.1935 -E_coul = 14586.1895 E_long = -19486.0659 Press = 1334.5432 -Volume = 10749.0758 -SHAKE stats (type/ave/delta) on step 2455000 - 2 1.08992 3.07306e-06 + 5 0.999905 4.3372e-06 + 6 109.47 0.000531076 +---------------- Step 335000 ----- CPU = 1117.6929 (sec) ---------------- +TotEng = -3350.3404 KinEng = 657.0600 Temp = 303.3440 +PotEng = -4007.4004 E_bond = 0.2534 E_angle = 1.1779 +E_dihed = 3.7944 E_impro = 0.0000 E_vdwl = 797.0058 +E_coul = 14715.0371 E_long = -19524.6690 Press = 566.8058 +Volume = 11139.1792 +SHAKE stats (type/ave/delta) on step 340000 + 2 1.08998 2.3296e-06 + 4 0.944986 0 + 5 0.999986 6.5766e-06 + 6 109.47 0.000672176 +---------------- Step 340000 ----- CPU = 1134.6456 (sec) ---------------- +TotEng = -3396.1034 KinEng = 656.5946 Temp = 303.1292 +PotEng = -4052.6980 E_bond = 2.2197 E_angle = 2.7377 +E_dihed = 0.5413 E_impro = 0.0000 E_vdwl = 789.9139 +E_coul = 14675.4450 E_long = -19523.5555 Press = 575.4243 +Volume = 10905.0795 +SHAKE stats (type/ave/delta) on step 345000 + 2 1.09001 3.91209e-07 + 4 0.945005 0 + 5 1.00001 5.23309e-06 + 6 109.47 0.000541478 +---------------- Step 345000 ----- CPU = 1151.5297 (sec) ---------------- +TotEng = -3389.2901 KinEng = 653.8130 Temp = 301.8450 +PotEng = -4043.1032 E_bond = 1.3153 E_angle = 2.8867 +E_dihed = 0.1857 E_impro = 0.0000 E_vdwl = 830.5153 +E_coul = 14647.5254 E_long = -19525.5315 Press = 1340.6856 +Volume = 10859.8099 +SHAKE stats (type/ave/delta) on step 350000 + 2 1.08999 4.12366e-06 + 4 0.944987 0 + 5 0.999987 1.33567e-05 + 6 109.47 0.00180333 +---------------- Step 350000 ----- CPU = 1168.7460 (sec) ---------------- +TotEng = -3358.0203 KinEng = 638.0409 Temp = 294.5635 +PotEng = -3996.0612 E_bond = 0.2005 E_angle = 3.7662 +E_dihed = 1.6394 E_impro = 0.0000 E_vdwl = 794.1154 +E_coul = 14728.4209 E_long = -19524.2035 Press = 862.3975 +Volume = 10861.4145 +SHAKE stats (type/ave/delta) on step 355000 + 2 1.08985 4.97865e-06 + 4 0.944873 0 + 5 0.999867 8.55247e-06 + 6 109.47 0.000812995 +---------------- Step 355000 ----- CPU = 1186.1076 (sec) ---------------- +TotEng = -3400.7895 KinEng = 645.2788 Temp = 297.9051 +PotEng = -4046.0683 E_bond = 1.7732 E_angle = 2.8910 +E_dihed = 0.3361 E_impro = 0.0000 E_vdwl = 815.8316 +E_coul = 14655.4790 E_long = -19522.3793 Press = 508.0470 +Volume = 11002.0132 +SHAKE stats (type/ave/delta) on step 360000 + 2 1.09003 1.2677e-06 + 4 0.945027 0 + 5 1.00003 3.54576e-06 + 6 109.47 0.000381191 +---------------- Step 360000 ----- CPU = 1203.1141 (sec) ---------------- +TotEng = -3364.7046 KinEng = 644.4080 Temp = 297.5030 +PotEng = -4009.1126 E_bond = 0.1562 E_angle = 5.6545 +E_dihed = 0.3922 E_impro = 0.0000 E_vdwl = 751.0579 +E_coul = 14758.1044 E_long = -19524.4777 Press = -66.1039 +Volume = 10890.6232 +SHAKE stats (type/ave/delta) on step 365000 + 2 1.09011 1.53932e-06 + 4 0.945093 0 + 5 1.0001 6.53976e-06 + 6 109.47 0.000620583 +---------------- Step 365000 ----- CPU = 1220.0385 (sec) ---------------- +TotEng = -3374.1005 KinEng = 665.6413 Temp = 307.3058 +PotEng = -4039.7418 E_bond = 2.4683 E_angle = 5.9103 +E_dihed = 0.2360 E_impro = 0.0000 E_vdwl = 840.2634 +E_coul = 14633.9733 E_long = -19522.5930 Press = 1058.5462 +Volume = 11054.9992 +SHAKE stats (type/ave/delta) on step 370000 + 2 1.09001 7.85954e-07 + 4 0.945007 0 + 5 1.00001 5.65626e-06 + 6 109.47 0.000720764 +---------------- Step 370000 ----- CPU = 1237.2228 (sec) ---------------- +TotEng = -3457.9433 KinEng = 614.3117 Temp = 283.6085 +PotEng = -4072.2550 E_bond = 0.6714 E_angle = 3.7390 +E_dihed = 0.7909 E_impro = 0.0000 E_vdwl = 776.7063 +E_coul = 14664.8205 E_long = -19518.9831 Press = -569.0736 +Volume = 10973.8529 +SHAKE stats (type/ave/delta) on step 375000 + 2 1.08995 6.35202e-07 + 4 0.944956 0 + 5 0.999955 4.83314e-06 + 6 109.47 0.000489793 +---------------- Step 375000 ----- CPU = 1254.3207 (sec) ---------------- +TotEng = -3400.9387 KinEng = 666.8594 Temp = 307.8681 +PotEng = -4067.7981 E_bond = 0.4734 E_angle = 3.8153 +E_dihed = 3.1182 E_impro = 0.0000 E_vdwl = 847.7864 +E_coul = 14603.8701 E_long = -19526.8614 Press = 1021.3188 +Volume = 11120.4803 +SHAKE stats (type/ave/delta) on step 380000 + 2 1.08992 1.19737e-06 4 0.944931 0 - 5 0.999928 5.40296e-06 - 6 109.47 0.000607351 ----------------- Step 2455000 ----- CPU = 6901.7216 (sec) ---------------- -TotEng = -3425.9603 KinEng = 614.6459 Temp = 283.7628 -PotEng = -4040.6063 E_bond = 0.0369 E_angle = 4.6499 -E_dihed = 0.7039 E_impro = 0.0000 E_vdwl = 809.2778 -E_coul = 14630.1601 E_long = -19485.4348 Press = 615.4981 -Volume = 10874.3865 -SHAKE stats (type/ave/delta) on step 2460000 - 2 1.08991 1.27054e-06 + 5 0.999928 4.35719e-06 + 6 109.47 0.000543346 +---------------- Step 380000 ----- CPU = 1270.2068 (sec) ---------------- +TotEng = -3396.1025 KinEng = 654.0505 Temp = 301.9547 +PotEng = -4050.1530 E_bond = 0.4436 E_angle = 4.1508 +E_dihed = 0.9697 E_impro = 0.0000 E_vdwl = 813.5728 +E_coul = 14653.3188 E_long = -19522.6087 Press = 782.4612 +Volume = 10867.8760 +SHAKE stats (type/ave/delta) on step 385000 + 2 1.08998 3.76999e-07 + 4 0.944982 0 + 5 0.999981 4.78201e-06 + 6 109.47 0.00042623 +---------------- Step 385000 ----- CPU = 1286.2846 (sec) ---------------- +TotEng = -3385.3844 KinEng = 658.0257 Temp = 303.7899 +PotEng = -4043.4101 E_bond = 0.4190 E_angle = 3.2068 +E_dihed = 0.6781 E_impro = 0.0000 E_vdwl = 741.1491 +E_coul = 14735.7197 E_long = -19524.5827 Press = -674.6062 +Volume = 11007.1962 +SHAKE stats (type/ave/delta) on step 390000 + 2 1.08997 3.1716e-07 + 4 0.944972 0 + 5 0.999971 3.89273e-06 + 6 109.47 0.000455018 +---------------- Step 390000 ----- CPU = 1301.6383 (sec) ---------------- +TotEng = -3337.9827 KinEng = 669.7354 Temp = 309.1959 +PotEng = -4007.7181 E_bond = 4.5357 E_angle = 2.5775 +E_dihed = 0.2029 E_impro = 0.0000 E_vdwl = 707.8490 +E_coul = 14799.8807 E_long = -19522.7640 Press = -1691.5155 +Volume = 11368.8605 +SHAKE stats (type/ave/delta) on step 395000 + 2 1.08989 5.77479e-07 + 4 0.944907 0 + 5 0.9999 5.45326e-06 + 6 109.47 0.000480698 +---------------- Step 395000 ----- CPU = 1316.8964 (sec) ---------------- +TotEng = -3381.0268 KinEng = 644.5147 Temp = 297.5523 +PotEng = -4025.5415 E_bond = 1.0958 E_angle = 2.1326 +E_dihed = 1.2384 E_impro = 0.0000 E_vdwl = 753.4816 +E_coul = 14740.7629 E_long = -19524.2528 Press = 170.9164 +Volume = 10751.2667 +SHAKE stats (type/ave/delta) on step 400000 + 2 1.08991 1.80739e-06 4 0.944919 0 - 5 0.999915 4.49058e-06 - 6 109.47 0.000429304 ----------------- Step 2460000 ----- CPU = 6915.6322 (sec) ---------------- -TotEng = -3342.0577 KinEng = 677.8938 Temp = 312.9624 -PotEng = -4019.9515 E_bond = 0.1964 E_angle = 3.8735 -E_dihed = 0.2322 E_impro = 0.0000 E_vdwl = 741.5646 -E_coul = 14716.5725 E_long = -19482.3907 Press = -332.0942 -Volume = 10938.8036 -SHAKE stats (type/ave/delta) on step 2465000 - 2 1.08994 3.97223e-07 - 4 0.944951 0 - 5 0.999949 7.57576e-06 - 6 109.47 0.000687162 ----------------- Step 2465000 ----- CPU = 6929.5753 (sec) ---------------- -TotEng = -3424.8504 KinEng = 652.9515 Temp = 301.4473 -PotEng = -4077.8019 E_bond = 1.0423 E_angle = 3.7545 -E_dihed = 0.5372 E_impro = 0.0000 E_vdwl = 806.4125 -E_coul = 14596.9780 E_long = -19486.5263 Press = 825.5795 -Volume = 10810.6176 -SHAKE stats (type/ave/delta) on step 2470000 - 2 1.09009 1.17739e-06 - 4 0.945075 0 - 5 1.00008 4.20716e-06 - 6 109.47 0.000400251 ----------------- Step 2470000 ----- CPU = 6943.6457 (sec) ---------------- -TotEng = -3311.9604 KinEng = 675.2746 Temp = 311.7532 -PotEng = -3987.2350 E_bond = 0.1852 E_angle = 3.2237 -E_dihed = 0.3783 E_impro = 0.0000 E_vdwl = 757.1068 -E_coul = 14736.4106 E_long = -19484.5397 Press = 348.6255 -Volume = 10962.7162 -SHAKE stats (type/ave/delta) on step 2475000 - 2 1.08988 2.28592e-06 - 4 0.944896 0 - 5 0.999889 6.74812e-06 - 6 109.47 0.000803372 ----------------- Step 2475000 ----- CPU = 6957.5578 (sec) ---------------- -TotEng = -3385.9712 KinEng = 637.2841 Temp = 294.2141 -PotEng = -4023.2553 E_bond = 0.4104 E_angle = 2.4334 -E_dihed = 0.3723 E_impro = 0.0000 E_vdwl = 711.7099 -E_coul = 14744.5109 E_long = -19482.6921 Press = -1042.6465 -Volume = 10906.0851 -SHAKE stats (type/ave/delta) on step 2480000 - 2 1.09001 3.6837e-07 - 4 0.945008 0 - 5 1.00001 4.99075e-06 - 6 109.47 0.000396302 ----------------- Step 2480000 ----- CPU = 6971.6262 (sec) ---------------- -TotEng = -3378.2949 KinEng = 636.8213 Temp = 294.0005 -PotEng = -4015.1162 E_bond = 0.4109 E_angle = 4.9180 -E_dihed = 0.7060 E_impro = 0.0000 E_vdwl = 746.0385 -E_coul = 14717.2289 E_long = -19484.4186 Press = -111.8875 -Volume = 10851.2401 -SHAKE stats (type/ave/delta) on step 2485000 - 2 1.09 8.9547e-07 - 4 0.945002 0 - 5 1 7.11675e-06 - 6 109.47 0.000697673 ----------------- Step 2485000 ----- CPU = 6985.5190 (sec) ---------------- -TotEng = -3401.0606 KinEng = 655.4622 Temp = 302.6064 -PotEng = -4056.5228 E_bond = 0.1243 E_angle = 3.4724 -E_dihed = 0.8521 E_impro = 0.0000 E_vdwl = 786.2014 -E_coul = 14638.3584 E_long = -19485.5315 Press = -22.0551 -Volume = 11033.7608 -SHAKE stats (type/ave/delta) on step 2490000 - 2 1.09005 1.58932e-06 + 5 0.999915 7.62658e-06 + 6 109.47 0.0006159 +---------------- Step 400000 ----- CPU = 1332.3294 (sec) ---------------- +TotEng = -3341.4244 KinEng = 659.8895 Temp = 304.6503 +PotEng = -4001.3139 E_bond = 0.6876 E_angle = 5.2884 +E_dihed = 0.0939 E_impro = 0.0000 E_vdwl = 714.5154 +E_coul = 14799.4326 E_long = -19521.3318 Press = -1046.0972 +Volume = 11015.2172 +SHAKE stats (type/ave/delta) on step 405000 + 2 1.09006 1.60026e-06 + 4 0.945052 0 + 5 1.00006 4.76107e-06 + 6 109.47 0.000425771 +---------------- Step 405000 ----- CPU = 1349.4700 (sec) ---------------- +TotEng = -3287.0280 KinEng = 653.4161 Temp = 301.6618 +PotEng = -3940.4442 E_bond = 0.5876 E_angle = 3.7802 +E_dihed = 0.0252 E_impro = 0.0000 E_vdwl = 730.2816 +E_coul = 14845.9596 E_long = -19521.0785 Press = -233.2719 +Volume = 11041.7228 +SHAKE stats (type/ave/delta) on step 410000 + 2 1.08992 2.24393e-06 + 4 0.944929 0 + 5 0.999925 7.79285e-06 + 6 109.47 0.000542957 +---------------- Step 410000 ----- CPU = 1366.2587 (sec) ---------------- +TotEng = -3343.8564 KinEng = 680.5934 Temp = 314.2087 +PotEng = -4024.4497 E_bond = 0.1067 E_angle = 2.0996 +E_dihed = 0.1673 E_impro = 0.0000 E_vdwl = 826.7883 +E_coul = 14667.2260 E_long = -19520.8377 Press = 1385.0894 +Volume = 10817.6505 +SHAKE stats (type/ave/delta) on step 415000 + 2 1.08999 5.23042e-07 + 4 0.94499 0 + 5 0.99999 5.34202e-06 + 6 109.47 0.00042026 +---------------- Step 415000 ----- CPU = 1383.6048 (sec) ---------------- +TotEng = -3371.1595 KinEng = 666.0480 Temp = 307.4935 +PotEng = -4037.2075 E_bond = 1.0189 E_angle = 2.9733 +E_dihed = 0.3542 E_impro = 0.0000 E_vdwl = 803.3436 +E_coul = 14680.6231 E_long = -19525.5207 Press = 609.0351 +Volume = 10964.4967 +SHAKE stats (type/ave/delta) on step 420000 + 2 1.08995 6.06822e-07 + 4 0.944957 0 + 5 0.999956 5.60492e-06 + 6 109.47 0.000499585 +---------------- Step 420000 ----- CPU = 1400.8997 (sec) ---------------- +TotEng = -3342.6701 KinEng = 662.1957 Temp = 305.7150 +PotEng = -4004.8657 E_bond = 1.6467 E_angle = 2.5987 +E_dihed = 1.1463 E_impro = 0.0000 E_vdwl = 770.1435 +E_coul = 14743.0877 E_long = -19523.4886 Press = 662.7588 +Volume = 10813.6058 +SHAKE stats (type/ave/delta) on step 425000 + 2 1.09001 1.06731e-06 + 4 0.945006 6.66134e-16 + 5 1.00001 5.73519e-06 + 6 109.47 0.000436467 +---------------- Step 425000 ----- CPU = 1418.1609 (sec) ---------------- +TotEng = -3390.2382 KinEng = 622.1198 Temp = 287.2133 +PotEng = -4012.3580 E_bond = 0.2718 E_angle = 3.5510 +E_dihed = 0.1512 E_impro = 0.0000 E_vdwl = 741.6027 +E_coul = 14765.9406 E_long = -19523.8753 Press = -397.8047 +Volume = 10895.9889 +SHAKE stats (type/ave/delta) on step 430000 + 2 1.08991 5.78176e-07 + 4 0.944923 0 + 5 0.999919 4.33668e-06 + 6 109.47 0.000456808 +---------------- Step 430000 ----- CPU = 1435.2264 (sec) ---------------- +TotEng = -3393.3257 KinEng = 623.1686 Temp = 287.6974 +PotEng = -4016.4943 E_bond = 0.0060 E_angle = 4.2521 +E_dihed = 1.0972 E_impro = 0.0000 E_vdwl = 754.9174 +E_coul = 14746.1825 E_long = -19522.9496 Press = -51.1085 +Volume = 10880.4527 +SHAKE stats (type/ave/delta) on step 435000 + 2 1.08999 9.29352e-07 + 4 0.944989 0 + 5 0.99999 4.32397e-06 + 6 109.47 0.000454042 +---------------- Step 435000 ----- CPU = 1452.2772 (sec) ---------------- +TotEng = -3347.3481 KinEng = 652.1489 Temp = 301.0767 +PotEng = -3999.4969 E_bond = 1.0698 E_angle = 3.3082 +E_dihed = 1.1117 E_impro = 0.0000 E_vdwl = 781.8085 +E_coul = 14737.4645 E_long = -19524.2597 Press = 545.6903 +Volume = 10808.3791 +SHAKE stats (type/ave/delta) on step 440000 + 2 1.08999 9.15212e-07 + 4 0.944993 0 + 5 0.999994 8.61666e-06 + 6 109.47 0.000549382 +---------------- Step 440000 ----- CPU = 1469.0591 (sec) ---------------- +TotEng = -3370.0299 KinEng = 650.4285 Temp = 300.2825 +PotEng = -4020.4584 E_bond = 1.1808 E_angle = 3.9673 +E_dihed = 2.7690 E_impro = 0.0000 E_vdwl = 753.1585 +E_coul = 14740.6407 E_long = -19522.1747 Press = -175.5310 +Volume = 10997.6450 +SHAKE stats (type/ave/delta) on step 445000 + 2 1.0899 4.92689e-08 + 4 0.944912 0 + 5 0.999907 4.42843e-06 + 6 109.47 0.000350105 +---------------- Step 445000 ----- CPU = 1486.3177 (sec) ---------------- +TotEng = -3431.4568 KinEng = 637.3101 Temp = 294.2262 +PotEng = -4068.7670 E_bond = 0.5773 E_angle = 4.6647 +E_dihed = 0.5318 E_impro = 0.0000 E_vdwl = 842.7847 +E_coul = 14609.6143 E_long = -19526.9397 Press = 896.6420 +Volume = 10913.2081 +SHAKE stats (type/ave/delta) on step 450000 + 2 1.09001 2.71028e-06 + 4 0.945004 0 + 5 1.00001 7.33031e-06 + 6 109.47 0.000592013 +---------------- Step 450000 ----- CPU = 1503.3936 (sec) ---------------- +TotEng = -3357.8457 KinEng = 672.7443 Temp = 310.5850 +PotEng = -4030.5900 E_bond = 0.5015 E_angle = 5.6604 +E_dihed = 0.8723 E_impro = 0.0000 E_vdwl = 724.2378 +E_coul = 14762.9363 E_long = -19524.7983 Press = -438.5461 +Volume = 10701.3685 +SHAKE stats (type/ave/delta) on step 455000 + 2 1.09009 8.88855e-07 + 4 0.945074 0 + 5 1.00008 5.59272e-06 + 6 109.47 0.000482408 +---------------- Step 455000 ----- CPU = 1520.1883 (sec) ---------------- +TotEng = -3417.0352 KinEng = 618.1849 Temp = 285.3966 +PotEng = -4035.2201 E_bond = 0.2009 E_angle = 4.2584 +E_dihed = 0.2602 E_impro = 0.0000 E_vdwl = 740.6779 +E_coul = 14743.4611 E_long = -19524.0786 Press = -404.5270 +Volume = 10896.3826 +SHAKE stats (type/ave/delta) on step 460000 + 2 1.08995 3.23681e-06 + 4 0.944956 0 + 5 0.999954 6.5967e-06 + 6 109.47 0.000550404 +---------------- Step 460000 ----- CPU = 1536.8529 (sec) ---------------- +TotEng = -3429.9728 KinEng = 639.4982 Temp = 295.2363 +PotEng = -4069.4711 E_bond = 0.2252 E_angle = 8.7515 +E_dihed = 1.0502 E_impro = 0.0000 E_vdwl = 741.2107 +E_coul = 14703.3123 E_long = -19524.0210 Press = -599.8092 +Volume = 10852.9270 +SHAKE stats (type/ave/delta) on step 465000 + 2 1.09001 3.26702e-07 + 4 0.945009 0 + 5 1.00001 3.98256e-06 + 6 109.47 0.000347361 +---------------- Step 465000 ----- CPU = 1553.6261 (sec) ---------------- +TotEng = -3396.1531 KinEng = 638.3398 Temp = 294.7015 +PotEng = -4034.4929 E_bond = 0.4798 E_angle = 6.5089 +E_dihed = 0.1084 E_impro = 0.0000 E_vdwl = 811.2719 +E_coul = 14672.3552 E_long = -19525.2170 Press = 965.9626 +Volume = 10801.5903 +SHAKE stats (type/ave/delta) on step 470000 + 2 1.09001 1.02709e-06 + 4 0.94501 0 + 5 1.00001 6.23374e-06 + 6 109.47 0.000556454 +---------------- Step 470000 ----- CPU = 1570.2776 (sec) ---------------- +TotEng = -3439.0759 KinEng = 631.4943 Temp = 291.5412 +PotEng = -4070.5702 E_bond = 0.1215 E_angle = 4.7027 +E_dihed = 0.3742 E_impro = 0.0000 E_vdwl = 792.3427 +E_coul = 14658.2959 E_long = -19526.4072 Press = 370.3188 +Volume = 10786.9617 +SHAKE stats (type/ave/delta) on step 475000 + 2 1.08993 1.64749e-06 + 4 0.94494 0 + 5 0.999937 6.95141e-06 + 6 109.47 0.000777176 +---------------- Step 475000 ----- CPU = 1586.9323 (sec) ---------------- +TotEng = -3370.0810 KinEng = 641.5207 Temp = 296.1700 +PotEng = -4011.6017 E_bond = 0.1605 E_angle = 4.3252 +E_dihed = 2.8585 E_impro = 0.0000 E_vdwl = 803.8742 +E_coul = 14698.9386 E_long = -19521.7586 Press = 711.0633 +Volume = 11020.9659 +SHAKE stats (type/ave/delta) on step 480000 + 2 1.09001 2.96347e-07 + 4 0.945012 0 + 5 1.00001 3.68444e-06 + 6 109.47 0.000387062 +---------------- Step 480000 ----- CPU = 1603.6475 (sec) ---------------- +TotEng = -3326.0508 KinEng = 657.2689 Temp = 303.4405 +PotEng = -3983.3197 E_bond = 0.3373 E_angle = 5.2392 +E_dihed = 0.4116 E_impro = 0.0000 E_vdwl = 741.6009 +E_coul = 14792.6470 E_long = -19523.5559 Press = -174.9075 +Volume = 10971.8890 +SHAKE stats (type/ave/delta) on step 485000 + 2 1.09003 1.52518e-06 + 4 0.945022 0 + 5 1.00002 4.95675e-06 + 6 109.47 0.000458824 +---------------- Step 485000 ----- CPU = 1620.4555 (sec) ---------------- +TotEng = -3370.9165 KinEng = 644.8641 Temp = 297.7136 +PotEng = -4015.7806 E_bond = 0.8026 E_angle = 5.3537 +E_dihed = 3.0510 E_impro = 0.0000 E_vdwl = 778.5588 +E_coul = 14719.5251 E_long = -19523.0718 Press = 417.6082 +Volume = 10877.4888 +SHAKE stats (type/ave/delta) on step 490000 + 2 1.08989 1.51165e-06 + 4 0.944906 0 + 5 0.999901 4.55963e-06 + 6 109.47 0.000464789 +---------------- Step 490000 ----- CPU = 1637.4896 (sec) ---------------- +TotEng = -3377.0790 KinEng = 644.1970 Temp = 297.4056 +PotEng = -4021.2760 E_bond = 0.0464 E_angle = 6.1495 +E_dihed = 1.1580 E_impro = 0.0000 E_vdwl = 801.7749 +E_coul = 14694.2582 E_long = -19524.6630 Press = 749.2262 +Volume = 10936.5783 +SHAKE stats (type/ave/delta) on step 495000 + 2 1.08997 6.66632e-07 + 4 0.944971 0 + 5 0.999971 4.26714e-06 + 6 109.47 0.000359576 +---------------- Step 495000 ----- CPU = 1654.8603 (sec) ---------------- +TotEng = -3330.0378 KinEng = 648.1560 Temp = 299.2334 +PotEng = -3978.1939 E_bond = 0.3641 E_angle = 4.4694 +E_dihed = 0.2110 E_impro = 0.0000 E_vdwl = 740.7256 +E_coul = 14797.6664 E_long = -19521.6304 Press = -122.9939 +Volume = 11068.0287 +SHAKE stats (type/ave/delta) on step 500000 + 2 1.09002 3.6892e-06 + 4 0.945011 0 + 5 1.00002 1.68297e-05 + 6 109.47 0.000959669 +---------------- Step 500000 ----- CPU = 1672.0135 (sec) ---------------- +TotEng = -3393.0723 KinEng = 648.4887 Temp = 299.3870 +PotEng = -4041.5610 E_bond = 0.4871 E_angle = 3.9903 +E_dihed = 0.0887 E_impro = 0.0000 E_vdwl = 759.9683 +E_coul = 14717.4403 E_long = -19523.5357 Press = -869.1048 +Volume = 11214.0144 +SHAKE stats (type/ave/delta) on step 505000 + 2 1.08998 1.27946e-06 + 4 0.944983 0 + 5 0.999983 7.92992e-06 + 6 109.47 0.000868958 +---------------- Step 505000 ----- CPU = 1688.1110 (sec) ---------------- +TotEng = -3382.3634 KinEng = 680.5425 Temp = 314.1852 +PotEng = -4062.9059 E_bond = 1.0808 E_angle = 4.2784 +E_dihed = 0.4004 E_impro = 0.0000 E_vdwl = 724.0884 +E_coul = 14735.1967 E_long = -19527.9505 Press = -871.1084 +Volume = 10886.5091 +SHAKE stats (type/ave/delta) on step 510000 + 2 1.09006 7.81721e-07 + 4 0.945051 0 + 5 1.00005 6.37118e-06 + 6 109.47 0.000622826 +---------------- Step 510000 ----- CPU = 1703.9081 (sec) ---------------- +TotEng = -3393.8284 KinEng = 632.9900 Temp = 292.2317 +PotEng = -4026.8184 E_bond = 0.7866 E_angle = 3.5353 +E_dihed = 0.3177 E_impro = 0.0000 E_vdwl = 797.6889 +E_coul = 14691.9942 E_long = -19521.1411 Press = 406.8740 +Volume = 11070.4658 +SHAKE stats (type/ave/delta) on step 515000 + 2 1.08992 1.14244e-06 + 4 0.944931 0 + 5 0.999927 5.20337e-06 + 6 109.47 0.000535923 +---------------- Step 515000 ----- CPU = 1719.5190 (sec) ---------------- +TotEng = -3407.7412 KinEng = 662.6632 Temp = 305.9309 +PotEng = -4070.4044 E_bond = 0.2972 E_angle = 5.1339 +E_dihed = 1.2970 E_impro = 0.0000 E_vdwl = 784.7618 +E_coul = 14663.5895 E_long = -19525.4838 Press = -16.6519 +Volume = 10875.8599 +SHAKE stats (type/ave/delta) on step 520000 + 2 1.0899 2.20884e-06 + 4 0.944913 0 + 5 0.999909 6.78812e-06 + 6 109.47 0.000683026 +---------------- Step 520000 ----- CPU = 1735.3256 (sec) ---------------- +TotEng = -3455.8176 KinEng = 624.6776 Temp = 288.3941 +PotEng = -4080.4953 E_bond = 0.5049 E_angle = 3.1651 +E_dihed = 0.4036 E_impro = 0.0000 E_vdwl = 784.8227 +E_coul = 14654.2418 E_long = -19523.6334 Press = -350.5367 +Volume = 10947.0154 +SHAKE stats (type/ave/delta) on step 525000 + 2 1.08995 1.47469e-06 + 4 0.944959 0 + 5 0.999957 7.67192e-06 + 6 109.47 0.000662299 +---------------- Step 525000 ----- CPU = 1751.1576 (sec) ---------------- +TotEng = -3443.7886 KinEng = 624.5098 Temp = 288.3167 +PotEng = -4068.2984 E_bond = 0.0455 E_angle = 4.5661 +E_dihed = 0.3720 E_impro = 0.0000 E_vdwl = 794.2425 +E_coul = 14658.4947 E_long = -19526.0193 Press = -192.0671 +Volume = 11074.0206 +SHAKE stats (type/ave/delta) on step 530000 + 2 1.08999 7.32769e-07 + 4 0.944988 0 + 5 0.999989 5.54523e-06 + 6 109.47 0.000441393 +---------------- Step 530000 ----- CPU = 1768.1368 (sec) ---------------- +TotEng = -3419.8957 KinEng = 620.0495 Temp = 286.2575 +PotEng = -4039.9451 E_bond = 2.3578 E_angle = 3.0514 +E_dihed = 0.8041 E_impro = 0.0000 E_vdwl = 874.6601 +E_coul = 14604.2936 E_long = -19525.1122 Press = 2316.7030 +Volume = 10809.7855 +SHAKE stats (type/ave/delta) on step 535000 + 2 1.08987 2.79455e-06 + 4 0.944888 0 + 5 0.999881 8.60595e-06 + 6 109.47 0.000728732 +---------------- Step 535000 ----- CPU = 1785.1528 (sec) ---------------- +TotEng = -3306.7571 KinEng = 677.8057 Temp = 312.9217 +PotEng = -3984.5628 E_bond = 0.0183 E_angle = 3.3556 +E_dihed = 1.3503 E_impro = 0.0000 E_vdwl = 781.2852 +E_coul = 14755.4618 E_long = -19526.0340 Press = 924.5610 +Volume = 10864.5960 +SHAKE stats (type/ave/delta) on step 540000 + 2 1.08997 4.26147e-07 + 4 0.944976 0 + 5 0.999975 6.15011e-06 + 6 109.47 0.000487554 +---------------- Step 540000 ----- CPU = 1802.1999 (sec) ---------------- +TotEng = -3374.9598 KinEng = 649.0543 Temp = 299.6481 +PotEng = -4024.0141 E_bond = 0.6901 E_angle = 3.1557 +E_dihed = 0.3464 E_impro = 0.0000 E_vdwl = 782.0326 +E_coul = 14713.7595 E_long = -19523.9984 Press = 311.4259 +Volume = 10873.6537 +SHAKE stats (type/ave/delta) on step 545000 + 2 1.09008 2.7972e-06 + 4 0.945069 0 + 5 1.00007 8.42275e-06 + 6 109.47 0.000729401 +---------------- Step 545000 ----- CPU = 1819.2000 (sec) ---------------- +TotEng = -3363.2827 KinEng = 643.8556 Temp = 297.2480 +PotEng = -4007.1383 E_bond = 0.6162 E_angle = 4.1576 +E_dihed = 1.9247 E_impro = 0.0000 E_vdwl = 777.0079 +E_coul = 14733.6089 E_long = -19524.4534 Press = 137.1874 +Volume = 11001.8032 +SHAKE stats (type/ave/delta) on step 550000 + 2 1.08981 5.80618e-07 + 4 0.944839 0 + 5 0.99983 3.9528e-06 + 6 109.47 0.000373209 +---------------- Step 550000 ----- CPU = 1836.4762 (sec) ---------------- +TotEng = -3457.9358 KinEng = 634.4982 Temp = 292.9280 +PotEng = -4092.4340 E_bond = 0.2718 E_angle = 5.1544 +E_dihed = 0.8334 E_impro = 0.0000 E_vdwl = 733.0731 +E_coul = 14693.5660 E_long = -19525.3326 Press = -1356.9833 +Volume = 11036.1128 +SHAKE stats (type/ave/delta) on step 555000 + 2 1.08993 1.83051e-06 + 4 0.944942 0 + 5 0.999939 4.04421e-06 + 6 109.47 0.000404012 +---------------- Step 555000 ----- CPU = 1853.8428 (sec) ---------------- +TotEng = -3419.3223 KinEng = 638.6669 Temp = 294.8525 +PotEng = -4057.9892 E_bond = 0.3750 E_angle = 2.8854 +E_dihed = 0.7681 E_impro = 0.0000 E_vdwl = 826.5958 +E_coul = 14636.9528 E_long = -19525.5664 Press = 1086.7927 +Volume = 10871.5024 +SHAKE stats (type/ave/delta) on step 560000 + 2 1.08998 9.19455e-07 + 4 0.944979 0 + 5 0.999979 4.12021e-06 + 6 109.47 0.000432057 +---------------- Step 560000 ----- CPU = 1871.1901 (sec) ---------------- +TotEng = -3412.1027 KinEng = 642.1783 Temp = 296.4737 +PotEng = -4054.2810 E_bond = 0.4458 E_angle = 2.0328 +E_dihed = 1.5502 E_impro = 0.0000 E_vdwl = 756.7921 +E_coul = 14710.0991 E_long = -19525.2009 Press = -25.7503 +Volume = 10669.8619 +SHAKE stats (type/ave/delta) on step 565000 + 2 1.09007 1.28648e-06 + 4 0.945058 0 + 5 1.00006 1.0484e-05 + 6 109.47 0.000888594 +---------------- Step 565000 ----- CPU = 1888.3530 (sec) ---------------- +TotEng = -3385.3111 KinEng = 636.3873 Temp = 293.8001 +PotEng = -4021.6984 E_bond = 0.6260 E_angle = 3.5896 +E_dihed = 0.5828 E_impro = 0.0000 E_vdwl = 748.9134 +E_coul = 14746.6855 E_long = -19522.0957 Press = -47.0357 +Volume = 10785.4215 +SHAKE stats (type/ave/delta) on step 570000 + 2 1.08995 8.03426e-07 + 4 0.944958 1.44329e-15 + 5 0.999956 8.12303e-06 + 6 109.47 0.000612885 +---------------- Step 570000 ----- CPU = 1905.5694 (sec) ---------------- +TotEng = -3373.4685 KinEng = 651.4872 Temp = 300.7713 +PotEng = -4024.9557 E_bond = 0.1310 E_angle = 2.3577 +E_dihed = 0.5990 E_impro = 0.0000 E_vdwl = 762.4715 +E_coul = 14735.2187 E_long = -19525.7336 Press = -428.7381 +Volume = 11129.0028 +SHAKE stats (type/ave/delta) on step 575000 + 2 1.09004 6.0499e-07 + 4 0.945037 0 + 5 1.00004 3.81811e-06 + 6 109.47 0.000461844 +---------------- Step 575000 ----- CPU = 1922.8349 (sec) ---------------- +TotEng = -3385.8465 KinEng = 656.0085 Temp = 302.8586 +PotEng = -4041.8550 E_bond = 0.1710 E_angle = 7.1030 +E_dihed = 0.4709 E_impro = 0.0000 E_vdwl = 773.4015 +E_coul = 14704.3124 E_long = -19527.3138 Press = -141.5534 +Volume = 11005.0281 +SHAKE stats (type/ave/delta) on step 580000 + 2 1.09015 1.80916e-06 + 4 0.945128 0 + 5 1.00014 6.76263e-06 + 6 109.47 0.000668751 +---------------- Step 580000 ----- CPU = 1939.3978 (sec) ---------------- +TotEng = -3406.0555 KinEng = 636.5984 Temp = 293.8976 +PotEng = -4042.6540 E_bond = 0.5673 E_angle = 5.7173 +E_dihed = 1.4719 E_impro = 0.0000 E_vdwl = 798.5427 +E_coul = 14673.3396 E_long = -19522.2928 Press = 517.7641 +Volume = 10893.5510 +SHAKE stats (type/ave/delta) on step 585000 + 2 1.08999 1.43827e-06 + 4 0.944995 0 + 5 0.999994 6.87023e-06 + 6 109.47 0.000455201 +---------------- Step 585000 ----- CPU = 1956.5357 (sec) ---------------- +TotEng = -3359.6348 KinEng = 638.8281 Temp = 294.9269 +PotEng = -3998.4628 E_bond = 0.2231 E_angle = 3.0225 +E_dihed = 0.9528 E_impro = 0.0000 E_vdwl = 727.3115 +E_coul = 14793.4471 E_long = -19523.4199 Press = -726.9474 +Volume = 11112.4710 +SHAKE stats (type/ave/delta) on step 590000 + 2 1.08995 4.45304e-06 + 4 0.94496 0 + 5 0.999959 8.51957e-06 + 6 109.47 0.000744028 +---------------- Step 590000 ----- CPU = 1973.4890 (sec) ---------------- +TotEng = -3353.6447 KinEng = 654.1609 Temp = 302.0056 +PotEng = -4007.8056 E_bond = 0.4431 E_angle = 5.2678 +E_dihed = 2.6987 E_impro = 0.0000 E_vdwl = 774.9805 +E_coul = 14733.0767 E_long = -19524.2723 Press = -187.5332 +Volume = 11232.5645 +SHAKE stats (type/ave/delta) on step 595000 + 2 1.09003 3.59692e-06 + 4 0.945029 0 + 5 1.00003 9.62297e-06 + 6 109.47 0.00101026 +---------------- Step 595000 ----- CPU = 1990.4544 (sec) ---------------- +TotEng = -3427.0144 KinEng = 644.9055 Temp = 297.7327 +PotEng = -4071.9199 E_bond = 0.3055 E_angle = 3.2346 +E_dihed = 0.1120 E_impro = 0.0000 E_vdwl = 790.5445 +E_coul = 14659.7794 E_long = -19525.8958 Press = -21.9216 +Volume = 10885.9795 +SHAKE stats (type/ave/delta) on step 600000 + 2 1.09002 3.63464e-07 + 4 0.945017 0 + 5 1.00002 3.89083e-06 + 6 109.47 0.000378641 +---------------- Step 600000 ----- CPU = 2007.4001 (sec) ---------------- +TotEng = -3391.8244 KinEng = 641.2314 Temp = 296.0365 +PotEng = -4033.0558 E_bond = 0.1273 E_angle = 5.1785 +E_dihed = 0.4577 E_impro = 0.0000 E_vdwl = 780.4353 +E_coul = 14706.0186 E_long = -19525.2731 Press = 53.8015 +Volume = 11026.1352 +SHAKE stats (type/ave/delta) on step 605000 + 2 1.08997 3.89215e-06 + 4 0.944979 0 + 5 0.999977 1.04308e-05 + 6 109.47 0.000948888 +---------------- Step 605000 ----- CPU = 2024.2041 (sec) ---------------- +TotEng = -3332.6348 KinEng = 658.7212 Temp = 304.1110 +PotEng = -3991.3559 E_bond = 0.7185 E_angle = 4.9603 +E_dihed = 0.6309 E_impro = 0.0000 E_vdwl = 799.9139 +E_coul = 14726.6715 E_long = -19524.2511 Press = 1421.2980 +Volume = 10765.9404 +SHAKE stats (type/ave/delta) on step 610000 + 2 1.09007 1.00772e-06 + 4 0.945059 0 + 5 1.00006 6.84919e-06 + 6 109.47 0.000609613 +---------------- Step 610000 ----- CPU = 2040.6367 (sec) ---------------- +TotEng = -3382.2400 KinEng = 632.9158 Temp = 292.1974 +PotEng = -4015.1558 E_bond = 1.1332 E_angle = 4.3723 +E_dihed = 0.8049 E_impro = 0.0000 E_vdwl = 758.1861 +E_coul = 14743.1371 E_long = -19522.7894 Press = -295.5942 +Volume = 10964.7547 +SHAKE stats (type/ave/delta) on step 615000 + 2 1.09016 9.04182e-08 + 4 0.945138 0 + 5 1.00015 3.61485e-06 + 6 109.47 0.000350307 +---------------- Step 615000 ----- CPU = 2057.1857 (sec) ---------------- +TotEng = -3361.7780 KinEng = 645.3683 Temp = 297.9464 +PotEng = -4007.1463 E_bond = 0.1831 E_angle = 6.2125 +E_dihed = 0.5802 E_impro = 0.0000 E_vdwl = 772.8743 +E_coul = 14736.0904 E_long = -19523.0867 Press = 226.2977 +Volume = 11037.1669 +SHAKE stats (type/ave/delta) on step 620000 + 2 1.09005 4.00626e-06 + 4 0.945042 0 + 5 1.00004 1.11813e-05 + 6 109.47 0.000854289 +---------------- Step 620000 ----- CPU = 2073.8164 (sec) ---------------- +TotEng = -3390.9219 KinEng = 644.1474 Temp = 297.3827 +PotEng = -4035.0693 E_bond = 2.4789 E_angle = 5.3080 +E_dihed = 0.3232 E_impro = 0.0000 E_vdwl = 795.5821 +E_coul = 14683.8181 E_long = -19522.5797 Press = 477.6736 +Volume = 10758.6400 +SHAKE stats (type/ave/delta) on step 625000 + 2 1.08993 9.01572e-07 + 4 0.944943 0 + 5 0.99994 5.88495e-06 + 6 109.47 0.000459987 +---------------- Step 625000 ----- CPU = 2090.3563 (sec) ---------------- +TotEng = -3341.4003 KinEng = 658.0705 Temp = 303.8106 +PotEng = -3999.4707 E_bond = 0.0879 E_angle = 4.1536 +E_dihed = 0.3626 E_impro = 0.0000 E_vdwl = 763.3885 +E_coul = 14756.3052 E_long = -19523.7685 Press = 263.9200 +Volume = 11048.0377 +SHAKE stats (type/ave/delta) on step 630000 + 2 1.09008 4.0552e-07 + 4 0.945067 0 + 5 1.00007 3.80097e-06 + 6 109.47 0.000373687 +---------------- Step 630000 ----- CPU = 2106.1499 (sec) ---------------- +TotEng = -3383.3076 KinEng = 661.2133 Temp = 305.2615 +PotEng = -4044.5209 E_bond = 0.7228 E_angle = 5.3979 +E_dihed = 0.1487 E_impro = 0.0000 E_vdwl = 726.9963 +E_coul = 14746.7355 E_long = -19524.5222 Press = -735.9769 +Volume = 10971.2497 +SHAKE stats (type/ave/delta) on step 635000 + 2 1.08995 4.83585e-07 + 4 0.944955 0 + 5 0.999953 5.20233e-06 + 6 109.47 0.000442198 +---------------- Step 635000 ----- CPU = 2121.9950 (sec) ---------------- +TotEng = -3381.1018 KinEng = 632.0386 Temp = 291.7924 +PotEng = -4013.1404 E_bond = 0.4550 E_angle = 3.7050 +E_dihed = 0.9980 E_impro = 0.0000 E_vdwl = 762.5608 +E_coul = 14742.8332 E_long = -19523.6924 Press = 501.0542 +Volume = 10581.4404 +SHAKE stats (type/ave/delta) on step 640000 + 2 1.09004 1.10029e-06 + 4 0.945034 0 + 5 1.00004 4.68367e-06 + 6 109.47 0.000418042 +---------------- Step 640000 ----- CPU = 2137.3850 (sec) ---------------- +TotEng = -3433.7665 KinEng = 632.5628 Temp = 292.0344 +PotEng = -4066.3293 E_bond = 1.1181 E_angle = 3.7478 +E_dihed = 0.1054 E_impro = 0.0000 E_vdwl = 771.5090 +E_coul = 14681.4695 E_long = -19524.2791 Press = -350.4283 +Volume = 10977.4857 +SHAKE stats (type/ave/delta) on step 645000 + 2 1.08999 1.14258e-06 + 4 0.94499 0 + 5 0.99999 4.84649e-06 + 6 109.47 0.000514074 +---------------- Step 645000 ----- CPU = 2153.6321 (sec) ---------------- +TotEng = -3392.8217 KinEng = 613.8882 Temp = 283.4130 +PotEng = -4006.7098 E_bond = 0.5503 E_angle = 1.9460 +E_dihed = 0.0171 E_impro = 0.0000 E_vdwl = 740.4303 +E_coul = 14775.0338 E_long = -19524.6874 Press = -960.3374 +Volume = 11162.0216 +SHAKE stats (type/ave/delta) on step 650000 + 2 1.08999 1.18795e-06 + 4 0.944989 0 + 5 0.99999 8.62951e-06 + 6 109.47 0.000665256 +---------------- Step 650000 ----- CPU = 2169.7838 (sec) ---------------- +TotEng = -3379.8869 KinEng = 680.5795 Temp = 314.2023 +PotEng = -4060.4664 E_bond = 0.3250 E_angle = 3.1568 +E_dihed = 1.0308 E_impro = 0.0000 E_vdwl = 743.1038 +E_coul = 14714.6850 E_long = -19522.7677 Press = -651.4285 +Volume = 10871.1094 +SHAKE stats (type/ave/delta) on step 655000 + 2 1.08993 1.16214e-06 + 4 0.944939 0 + 5 0.999936 3.75661e-06 + 6 109.47 0.000391245 +---------------- Step 655000 ----- CPU = 2187.1735 (sec) ---------------- +TotEng = -3338.2694 KinEng = 655.0226 Temp = 302.4035 +PotEng = -3993.2920 E_bond = 1.0948 E_angle = 3.2623 +E_dihed = 0.0786 E_impro = 0.0000 E_vdwl = 761.5168 +E_coul = 14764.4705 E_long = -19523.7150 Press = -200.2034 +Volume = 11230.5996 +SHAKE stats (type/ave/delta) on step 660000 + 2 1.09006 9.54499e-07 + 4 0.945054 0 + 5 1.00006 3.83511e-06 + 6 109.47 0.0003994 +---------------- Step 660000 ----- CPU = 2204.2673 (sec) ---------------- +TotEng = -3299.2721 KinEng = 670.4007 Temp = 309.5030 +PotEng = -3969.6728 E_bond = 0.4709 E_angle = 4.7160 +E_dihed = 0.2331 E_impro = 0.0000 E_vdwl = 760.6538 +E_coul = 14787.7774 E_long = -19523.5240 Press = 521.5078 +Volume = 10878.0820 +SHAKE stats (type/ave/delta) on step 665000 + 2 1.09001 3.96802e-06 + 4 0.945013 0 + 5 1.00001 1.1595e-05 + 6 109.47 0.000781327 +---------------- Step 665000 ----- CPU = 2221.1573 (sec) ---------------- +TotEng = -3373.2611 KinEng = 638.1207 Temp = 294.6004 +PotEng = -4011.3819 E_bond = 0.3379 E_angle = 3.3448 +E_dihed = 0.7986 E_impro = 0.0000 E_vdwl = 719.4718 +E_coul = 14790.6900 E_long = -19526.0251 Press = -813.8978 +Volume = 10903.4579 +SHAKE stats (type/ave/delta) on step 670000 + 2 1.08997 1.27437e-06 + 4 0.94497 0 + 5 0.999969 5.07431e-06 + 6 109.47 0.000485576 +---------------- Step 670000 ----- CPU = 2238.6731 (sec) ---------------- +TotEng = -3394.9452 KinEng = 644.7915 Temp = 297.6801 +PotEng = -4039.7367 E_bond = 0.1685 E_angle = 3.5506 +E_dihed = 0.9383 E_impro = 0.0000 E_vdwl = 686.9271 +E_coul = 14795.3221 E_long = -19526.6432 Press = -1718.8436 +Volume = 10949.1526 +SHAKE stats (type/ave/delta) on step 675000 + 2 1.08996 1.06636e-06 + 4 0.944962 0 + 5 0.999962 4.79586e-06 + 6 109.47 0.000694253 +---------------- Step 675000 ----- CPU = 2256.0094 (sec) ---------------- +TotEng = -3427.2262 KinEng = 637.3277 Temp = 294.2343 +PotEng = -4064.5539 E_bond = 0.9837 E_angle = 4.0225 +E_dihed = 0.5557 E_impro = 0.0000 E_vdwl = 781.5461 +E_coul = 14672.7785 E_long = -19524.4403 Press = 380.2276 +Volume = 10761.0599 +SHAKE stats (type/ave/delta) on step 680000 + 2 1.0901 6.73787e-07 + 4 0.945088 0 + 5 1.00009 4.88273e-06 + 6 109.47 0.000451222 +---------------- Step 680000 ----- CPU = 2273.4247 (sec) ---------------- +TotEng = -3417.4682 KinEng = 659.9508 Temp = 304.6786 +PotEng = -4077.4190 E_bond = 0.1560 E_angle = 3.6896 +E_dihed = 0.2875 E_impro = 0.0000 E_vdwl = 756.6546 +E_coul = 14686.9923 E_long = -19525.1990 Press = -515.7447 +Volume = 10829.5186 +SHAKE stats (type/ave/delta) on step 685000 + 2 1.09 1.84605e-06 + 4 0.944997 0 + 5 0.999999 8.12759e-06 + 6 109.47 0.00065012 +---------------- Step 685000 ----- CPU = 2291.0383 (sec) ---------------- +TotEng = -3451.6837 KinEng = 636.0240 Temp = 293.6324 +PotEng = -4087.7077 E_bond = 1.2157 E_angle = 3.2001 +E_dihed = 1.7698 E_impro = 0.0000 E_vdwl = 811.7225 +E_coul = 14618.0671 E_long = -19523.6830 Press = 669.7807 +Volume = 10731.7311 +SHAKE stats (type/ave/delta) on step 690000 + 2 1.08991 1.50339e-06 + 4 0.94492 0 + 5 0.999917 9.70959e-06 + 6 109.47 0.000637995 +---------------- Step 690000 ----- CPU = 2308.0911 (sec) ---------------- +TotEng = -3392.3814 KinEng = 653.6006 Temp = 301.7469 +PotEng = -4045.9820 E_bond = 1.5704 E_angle = 6.1084 +E_dihed = 1.8420 E_impro = 0.0000 E_vdwl = 784.8589 +E_coul = 14682.6936 E_long = -19523.0554 Press = -143.9003 +Volume = 11058.3179 +SHAKE stats (type/ave/delta) on step 695000 + 2 1.08999 6.68906e-06 + 4 0.944995 0 + 5 0.999996 1.04656e-05 + 6 109.47 0.000847128 +---------------- Step 695000 ----- CPU = 2325.0785 (sec) ---------------- +TotEng = -3375.1354 KinEng = 652.8897 Temp = 301.4188 +PotEng = -4028.0252 E_bond = 0.7906 E_angle = 5.7754 +E_dihed = 1.2712 E_impro = 0.0000 E_vdwl = 760.3818 +E_coul = 14725.8304 E_long = -19522.0746 Press = -378.1877 +Volume = 11101.4550 +SHAKE stats (type/ave/delta) on step 700000 + 2 1.09011 4.7823e-07 + 4 0.945096 0 + 5 1.0001 4.75318e-06 + 6 109.47 0.000483187 +---------------- Step 700000 ----- CPU = 2342.2721 (sec) ---------------- +TotEng = -3410.3445 KinEng = 672.1026 Temp = 310.2887 +PotEng = -4082.4471 E_bond = 2.0874 E_angle = 4.2979 +E_dihed = 0.1582 E_impro = 0.0000 E_vdwl = 782.6019 +E_coul = 14653.6061 E_long = -19525.1985 Press = -301.4008 +Volume = 10879.6530 +SHAKE stats (type/ave/delta) on step 705000 + 2 1.08987 2.76545e-06 + 4 0.944889 0 + 5 0.999883 7.75452e-06 + 6 109.47 0.00060266 +---------------- Step 705000 ----- CPU = 2359.4334 (sec) ---------------- +TotEng = -3375.0050 KinEng = 636.1284 Temp = 293.6806 +PotEng = -4011.1334 E_bond = 0.0391 E_angle = 5.9031 +E_dihed = 0.8404 E_impro = 0.0000 E_vdwl = 707.9153 +E_coul = 14800.1424 E_long = -19525.9735 Press = -1152.7971 +Volume = 10996.2518 +SHAKE stats (type/ave/delta) on step 710000 + 2 1.09 1.47497e-06 + 4 0.944999 3.33067e-16 + 5 1 6.35816e-06 + 6 109.47 0.000476458 +---------------- Step 710000 ----- CPU = 2376.5990 (sec) ---------------- +TotEng = -3404.5250 KinEng = 657.6858 Temp = 303.6330 +PotEng = -4062.2108 E_bond = 0.0930 E_angle = 8.0852 +E_dihed = 0.9411 E_impro = 0.0000 E_vdwl = 833.4096 +E_coul = 14616.4197 E_long = -19521.1594 Press = 757.7900 +Volume = 11008.2078 +SHAKE stats (type/ave/delta) on step 715000 + 2 1.09004 2.7133e-07 + 4 0.945035 0 + 5 1.00004 5.0765e-06 + 6 109.47 0.000427261 +---------------- Step 715000 ----- CPU = 2393.5160 (sec) ---------------- +TotEng = -3383.0713 KinEng = 637.2468 Temp = 294.1969 +PotEng = -4020.3181 E_bond = 0.5830 E_angle = 2.4103 +E_dihed = 1.4641 E_impro = 0.0000 E_vdwl = 750.5715 +E_coul = 14748.3732 E_long = -19523.7203 Press = -65.0236 +Volume = 10945.8813 +SHAKE stats (type/ave/delta) on step 720000 + 2 1.09005 1.08453e-06 + 4 0.945042 0 + 5 1.00005 5.24543e-06 + 6 109.47 0.000401172 +---------------- Step 720000 ----- CPU = 2410.1948 (sec) ---------------- +TotEng = -3419.3571 KinEng = 636.5518 Temp = 293.8761 +PotEng = -4055.9089 E_bond = 1.7217 E_angle = 2.3594 +E_dihed = 0.1587 E_impro = 0.0000 E_vdwl = 766.2898 +E_coul = 14698.7625 E_long = -19525.2011 Press = -106.3371 +Volume = 10795.2171 +SHAKE stats (type/ave/delta) on step 725000 + 2 1.09004 8.60825e-07 + 4 0.945031 0 + 5 1.00003 4.46576e-06 + 6 109.47 0.000456992 +---------------- Step 725000 ----- CPU = 2426.4733 (sec) ---------------- +TotEng = -3356.1907 KinEng = 663.9835 Temp = 306.5404 +PotEng = -4020.1742 E_bond = 0.5104 E_angle = 4.7678 +E_dihed = 1.1409 E_impro = 0.0000 E_vdwl = 767.0581 +E_coul = 14730.8143 E_long = -19524.4658 Press = 85.0776 +Volume = 10900.5085 +SHAKE stats (type/ave/delta) on step 730000 + 2 1.09006 6.22037e-07 + 4 0.945048 0 + 5 1.00005 4.52861e-06 + 6 109.47 0.000378751 +---------------- Step 730000 ----- CPU = 2442.8504 (sec) ---------------- +TotEng = -3415.5899 KinEng = 623.4666 Temp = 287.8350 +PotEng = -4039.0566 E_bond = 0.0159 E_angle = 5.3281 +E_dihed = 0.0947 E_impro = 0.0000 E_vdwl = 743.1674 +E_coul = 14734.9287 E_long = -19522.5913 Press = -858.2383 +Volume = 11061.5377 +SHAKE stats (type/ave/delta) on step 735000 + 2 1.09003 6.53372e-07 + 4 0.945024 0 + 5 1.00003 4.10883e-06 + 6 109.47 0.000486168 +---------------- Step 735000 ----- CPU = 2459.7634 (sec) ---------------- +TotEng = -3353.3328 KinEng = 629.1624 Temp = 290.4646 +PotEng = -3982.4952 E_bond = 1.2833 E_angle = 7.0045 +E_dihed = 1.4477 E_impro = 0.0000 E_vdwl = 724.1212 +E_coul = 14808.4403 E_long = -19524.7923 Press = -742.4345 +Volume = 11034.2855 +SHAKE stats (type/ave/delta) on step 740000 + 2 1.08995 4.91087e-06 + 4 0.944955 0 + 5 0.999954 8.21075e-06 + 6 109.47 0.000857949 +---------------- Step 740000 ----- CPU = 2477.3163 (sec) ---------------- +TotEng = -3399.5624 KinEng = 675.4637 Temp = 311.8405 +PotEng = -4075.0261 E_bond = 1.5994 E_angle = 4.1828 +E_dihed = 0.2443 E_impro = 0.0000 E_vdwl = 787.2512 +E_coul = 14658.3599 E_long = -19526.6636 Press = 85.0082 +Volume = 11023.3945 +SHAKE stats (type/ave/delta) on step 745000 + 2 1.09007 8.63753e-07 + 4 0.945062 0 + 5 1.00007 5.29244e-06 + 6 109.47 0.000497228 +---------------- Step 745000 ----- CPU = 2494.4263 (sec) ---------------- +TotEng = -3446.4943 KinEng = 632.3081 Temp = 291.9169 +PotEng = -4078.8024 E_bond = 0.2799 E_angle = 4.8706 +E_dihed = 0.4296 E_impro = 0.0000 E_vdwl = 795.0044 +E_coul = 14648.2099 E_long = -19527.5969 Press = -37.5579 +Volume = 11018.5477 +SHAKE stats (type/ave/delta) on step 750000 + 2 1.08998 3.37554e-06 + 4 0.944981 0 + 5 0.999981 9.77923e-06 + 6 109.47 0.000958666 +---------------- Step 750000 ----- CPU = 2511.5783 (sec) ---------------- +TotEng = -3313.2384 KinEng = 682.2871 Temp = 314.9906 +PotEng = -3995.5254 E_bond = 0.0919 E_angle = 5.4825 +E_dihed = 0.2428 E_impro = 0.0000 E_vdwl = 769.8103 +E_coul = 14755.4440 E_long = -19526.5970 Press = -84.5914 +Volume = 11181.0169 +SHAKE stats (type/ave/delta) on step 755000 + 2 1.08997 5.38679e-07 + 4 0.94497 0 + 5 0.999969 3.76369e-06 + 6 109.47 0.000422756 +---------------- Step 755000 ----- CPU = 2527.4648 (sec) ---------------- +TotEng = -3355.1562 KinEng = 654.4692 Temp = 302.1480 +PotEng = -4009.6253 E_bond = 0.3303 E_angle = 4.3375 +E_dihed = 1.3029 E_impro = 0.0000 E_vdwl = 777.3543 +E_coul = 14728.6470 E_long = -19521.5973 Press = 76.9401 +Volume = 11221.9869 +SHAKE stats (type/ave/delta) on step 760000 + 2 1.09 2.14549e-07 + 4 0.945 0 + 5 1 3.75182e-06 + 6 109.47 0.000424065 +---------------- Step 760000 ----- CPU = 2543.4101 (sec) ---------------- +TotEng = -3333.6318 KinEng = 623.1910 Temp = 287.7078 +PotEng = -3956.8228 E_bond = 1.3506 E_angle = 2.7575 +E_dihed = 0.2224 E_impro = 0.0000 E_vdwl = 728.6118 +E_coul = 14835.1080 E_long = -19524.8732 Press = -451.9537 +Volume = 11042.3242 +SHAKE stats (type/ave/delta) on step 765000 + 2 1.0899 1.33506e-06 + 4 0.944912 0 + 5 0.999908 6.23788e-06 + 6 109.47 0.000479289 +---------------- Step 765000 ----- CPU = 2559.4027 (sec) ---------------- +TotEng = -3383.6365 KinEng = 650.8214 Temp = 300.4639 +PotEng = -4034.4579 E_bond = 1.5394 E_angle = 3.5237 +E_dihed = 0.2340 E_impro = 0.0000 E_vdwl = 719.2269 +E_coul = 14765.3307 E_long = -19524.3127 Press = -1108.2565 +Volume = 11071.9525 +SHAKE stats (type/ave/delta) on step 770000 + 2 1.09 1.81888e-07 + 4 0.944996 0 + 5 0.999996 4.15705e-06 + 6 109.47 0.000368952 +---------------- Step 770000 ----- CPU = 2575.2147 (sec) ---------------- +TotEng = -3410.0422 KinEng = 624.6251 Temp = 288.3699 +PotEng = -4034.6673 E_bond = 0.3836 E_angle = 3.7222 +E_dihed = 1.1695 E_impro = 0.0000 E_vdwl = 798.7539 +E_coul = 14686.2009 E_long = -19524.8974 Press = 859.7046 +Volume = 10783.3247 +SHAKE stats (type/ave/delta) on step 775000 + 2 1.08984 1.05707e-07 + 4 0.944864 1.44329e-15 + 5 0.999857 3.45067e-06 + 6 109.47 0.000365441 +---------------- Step 775000 ----- CPU = 2591.1911 (sec) ---------------- +TotEng = -3362.3490 KinEng = 638.2882 Temp = 294.6777 +PotEng = -4000.6372 E_bond = 0.3050 E_angle = 3.3470 +E_dihed = 0.1445 E_impro = 0.0000 E_vdwl = 768.7525 +E_coul = 14751.2861 E_long = -19524.4724 Press = 529.0621 +Volume = 10751.9570 +SHAKE stats (type/ave/delta) on step 780000 + 2 1.09007 4.87174e-07 + 4 0.945064 0 + 5 1.00007 7.26359e-06 + 6 109.47 0.000449812 +---------------- Step 780000 ----- CPU = 2608.5461 (sec) ---------------- +TotEng = -3382.9031 KinEng = 660.2247 Temp = 304.8051 +PotEng = -4043.1278 E_bond = 0.6095 E_angle = 5.4466 +E_dihed = 1.0010 E_impro = 0.0000 E_vdwl = 747.3875 +E_coul = 14726.4889 E_long = -19524.0614 Press = -172.6642 +Volume = 10785.7032 +SHAKE stats (type/ave/delta) on step 785000 + 2 1.09011 1.59697e-06 + 4 0.945096 0 + 5 1.0001 7.91446e-06 + 6 109.47 0.000673622 +---------------- Step 785000 ----- CPU = 2625.7111 (sec) ---------------- +TotEng = -3418.4403 KinEng = 641.3510 Temp = 296.0917 +PotEng = -4059.7913 E_bond = 1.8450 E_angle = 2.7684 +E_dihed = 0.8972 E_impro = 0.0000 E_vdwl = 755.0241 +E_coul = 14703.2792 E_long = -19523.6052 Press = -545.3346 +Volume = 10883.9931 +SHAKE stats (type/ave/delta) on step 790000 + 2 1.09005 1.16873e-06 + 4 0.945041 0 + 5 1.00004 4.81891e-06 + 6 109.47 0.000768013 +---------------- Step 790000 ----- CPU = 2642.8288 (sec) ---------------- +TotEng = -3386.0782 KinEng = 640.2510 Temp = 295.5839 +PotEng = -4026.3292 E_bond = 0.9437 E_angle = 2.9346 +E_dihed = 0.5450 E_impro = 0.0000 E_vdwl = 770.5248 +E_coul = 14724.5263 E_long = -19525.8036 Press = -71.9315 +Volume = 11018.2590 +SHAKE stats (type/ave/delta) on step 795000 + 2 1.08999 1.83724e-07 + 4 0.944995 0 + 5 0.999995 3.73724e-06 + 6 109.47 0.000374569 +---------------- Step 795000 ----- CPU = 2659.7590 (sec) ---------------- +TotEng = -3348.6060 KinEng = 688.1258 Temp = 317.6861 +PotEng = -4036.7318 E_bond = 0.5016 E_angle = 4.9448 +E_dihed = 0.8799 E_impro = 0.0000 E_vdwl = 749.3805 +E_coul = 14733.5949 E_long = -19526.0334 Press = -220.4055 +Volume = 10953.0332 +SHAKE stats (type/ave/delta) on step 800000 + 2 1.09001 1.9673e-07 + 4 0.945005 0 + 5 1.00001 3.80442e-06 + 6 109.47 0.000371244 +---------------- Step 800000 ----- CPU = 2676.7516 (sec) ---------------- +TotEng = -3320.6269 KinEng = 655.3311 Temp = 302.5459 +PotEng = -3975.9580 E_bond = 0.7558 E_angle = 5.6874 +E_dihed = 2.3708 E_impro = 0.0000 E_vdwl = 728.9088 +E_coul = 14809.3692 E_long = -19523.0500 Press = -340.5045 +Volume = 10906.7727 +SHAKE stats (type/ave/delta) on step 805000 + 2 1.08994 5.0155e-07 + 4 0.944952 0 + 5 0.999948 4.01737e-06 + 6 109.47 0.000351628 +---------------- Step 805000 ----- CPU = 2693.9121 (sec) ---------------- +TotEng = -3371.2581 KinEng = 666.3401 Temp = 307.6284 +PotEng = -4037.5982 E_bond = 0.1205 E_angle = 3.1289 +E_dihed = 0.3302 E_impro = 0.0000 E_vdwl = 767.6212 +E_coul = 14715.2046 E_long = -19524.0036 Press = -131.4616 +Volume = 10866.5170 +SHAKE stats (type/ave/delta) on step 810000 + 2 1.08996 3.23673e-07 + 4 0.944968 0 + 5 0.999968 5.2336e-06 + 6 109.47 0.000385289 +---------------- Step 810000 ----- CPU = 2710.7037 (sec) ---------------- +TotEng = -3371.8048 KinEng = 632.4909 Temp = 292.0013 +PotEng = -4004.2957 E_bond = 0.1565 E_angle = 3.2632 +E_dihed = 0.4125 E_impro = 0.0000 E_vdwl = 727.5521 +E_coul = 14790.8352 E_long = -19526.5152 Press = -929.4582 +Volume = 11156.8704 +SHAKE stats (type/ave/delta) on step 815000 + 2 1.09006 8.91726e-07 + 4 0.945055 0 + 5 1.00006 5.1861e-06 + 6 109.47 0.000512849 +---------------- Step 815000 ----- CPU = 2727.9278 (sec) ---------------- +TotEng = -3441.2663 KinEng = 616.8502 Temp = 284.7805 +PotEng = -4058.1165 E_bond = 0.7135 E_angle = 3.4736 +E_dihed = 0.2059 E_impro = 0.0000 E_vdwl = 824.1355 +E_coul = 14636.4266 E_long = -19523.0718 Press = 860.4043 +Volume = 10891.9198 +SHAKE stats (type/ave/delta) on step 820000 + 2 1.08997 1.9261e-06 + 4 0.944975 0 + 5 0.999975 4.45756e-06 + 6 109.47 0.000452465 +---------------- Step 820000 ----- CPU = 2744.4601 (sec) ---------------- +TotEng = -3273.9058 KinEng = 663.6486 Temp = 306.3858 +PotEng = -3937.5543 E_bond = 0.0470 E_angle = 6.7176 +E_dihed = 0.1960 E_impro = 0.0000 E_vdwl = 749.9586 +E_coul = 14828.1429 E_long = -19522.6164 Press = 816.1692 +Volume = 10821.0429 +SHAKE stats (type/ave/delta) on step 825000 + 2 1.08988 2.42198e-06 + 4 0.944893 0 + 5 0.999887 5.79325e-06 + 6 109.47 0.000688133 +---------------- Step 825000 ----- CPU = 2761.1477 (sec) ---------------- +TotEng = -3374.0886 KinEng = 649.3809 Temp = 299.7989 +PotEng = -4023.4695 E_bond = 1.7012 E_angle = 5.1670 +E_dihed = 0.1763 E_impro = 0.0000 E_vdwl = 767.4613 +E_coul = 14723.8645 E_long = -19521.8400 Press = 188.6651 +Volume = 10914.4137 +SHAKE stats (type/ave/delta) on step 830000 + 2 1.0899 5.02601e-08 + 4 0.944911 0 + 5 0.999907 3.90004e-06 + 6 109.47 0.000337903 +---------------- Step 830000 ----- CPU = 2777.8844 (sec) ---------------- +TotEng = -3335.2220 KinEng = 688.2178 Temp = 317.7286 +PotEng = -4023.4398 E_bond = 1.5671 E_angle = 2.3303 +E_dihed = 1.0510 E_impro = 0.0000 E_vdwl = 781.8799 +E_coul = 14711.6388 E_long = -19521.9070 Press = 314.9521 +Volume = 11037.1557 +SHAKE stats (type/ave/delta) on step 835000 + 2 1.08998 1.26348e-06 + 4 0.944986 0 + 5 0.999986 6.97983e-06 + 6 109.47 0.000581633 +---------------- Step 835000 ----- CPU = 2794.5330 (sec) ---------------- +TotEng = -3391.6733 KinEng = 635.1580 Temp = 293.2326 +PotEng = -4026.8313 E_bond = 0.4038 E_angle = 2.3776 +E_dihed = 1.4327 E_impro = 0.0000 E_vdwl = 718.3234 +E_coul = 14775.7910 E_long = -19525.1598 Press = -815.8271 +Volume = 10824.9083 +SHAKE stats (type/ave/delta) on step 840000 + 2 1.09003 3.75577e-06 + 4 0.945021 0 + 5 1.00002 7.70419e-06 + 6 109.47 0.00101522 +---------------- Step 840000 ----- CPU = 2811.1948 (sec) ---------------- +TotEng = -3343.7422 KinEng = 664.9095 Temp = 306.9679 +PotEng = -4008.6517 E_bond = 0.0434 E_angle = 3.0327 +E_dihed = 0.4622 E_impro = 0.0000 E_vdwl = 717.4645 +E_coul = 14792.0035 E_long = -19521.6580 Press = -930.1611 +Volume = 11048.3198 +SHAKE stats (type/ave/delta) on step 845000 + 2 1.09002 4.78412e-07 + 4 0.945013 0 + 5 1.00002 4.94694e-06 + 6 109.47 0.000422786 +---------------- Step 845000 ----- CPU = 2827.9526 (sec) ---------------- +TotEng = -3388.4628 KinEng = 662.8083 Temp = 305.9979 +PotEng = -4051.2711 E_bond = 0.0072 E_angle = 6.0290 +E_dihed = 1.0895 E_impro = 0.0000 E_vdwl = 800.2595 +E_coul = 14664.1160 E_long = -19522.7722 Press = 220.8247 +Volume = 11012.9080 +SHAKE stats (type/ave/delta) on step 850000 + 2 1.08998 8.24369e-07 + 4 0.944985 0 + 5 0.999986 4.77486e-06 + 6 109.47 0.000576434 +---------------- Step 850000 ----- CPU = 2844.6353 (sec) ---------------- +TotEng = -3399.1144 KinEng = 645.8498 Temp = 298.1687 +PotEng = -4044.9643 E_bond = 1.5629 E_angle = 5.0187 +E_dihed = 0.3134 E_impro = 0.0000 E_vdwl = 729.6680 +E_coul = 14742.0805 E_long = -19523.6080 Press = -823.9776 +Volume = 10953.7009 +SHAKE stats (type/ave/delta) on step 855000 + 2 1.08994 3.78168e-07 + 4 0.944952 0 + 5 0.99995 4.99195e-06 + 6 109.47 0.000402244 +---------------- Step 855000 ----- CPU = 2861.7786 (sec) ---------------- +TotEng = -3355.9374 KinEng = 660.9425 Temp = 305.1365 +PotEng = -4016.8799 E_bond = 0.2145 E_angle = 4.5131 +E_dihed = 0.5124 E_impro = 0.0000 E_vdwl = 768.7153 +E_coul = 14733.7274 E_long = -19524.5626 Press = 176.7393 +Volume = 10945.5303 +SHAKE stats (type/ave/delta) on step 860000 + 2 1.08993 3.82538e-06 + 4 0.944937 0 + 5 0.999933 9.29777e-06 + 6 109.47 0.000683843 +---------------- Step 860000 ----- CPU = 2879.4933 (sec) ---------------- +TotEng = -3380.4679 KinEng = 674.2194 Temp = 311.2660 +PotEng = -4054.6873 E_bond = 0.2493 E_angle = 3.4538 +E_dihed = 2.2306 E_impro = 0.0000 E_vdwl = 786.3830 +E_coul = 14676.3542 E_long = -19523.3582 Press = 302.3681 +Volume = 10750.4872 +SHAKE stats (type/ave/delta) on step 865000 + 2 1.08993 7.66382e-07 + 4 0.944942 0 + 5 0.99994 4.39248e-06 + 6 109.47 0.000399899 +---------------- Step 865000 ----- CPU = 2896.4419 (sec) ---------------- +TotEng = -3396.1616 KinEng = 648.8092 Temp = 299.5349 +PotEng = -4044.9708 E_bond = 0.0861 E_angle = 2.9846 +E_dihed = 1.1578 E_impro = 0.0000 E_vdwl = 827.3768 +E_coul = 14648.7877 E_long = -19525.3639 Press = 1029.3324 +Volume = 10982.3059 +SHAKE stats (type/ave/delta) on step 870000 + 2 1.08999 5.35942e-07 + 4 0.944992 0 + 5 0.999993 4.1067e-06 + 6 109.47 0.000375542 +---------------- Step 870000 ----- CPU = 2913.8423 (sec) ---------------- +TotEng = -3366.4929 KinEng = 676.0949 Temp = 312.1319 +PotEng = -4042.5878 E_bond = 0.1002 E_angle = 4.5305 +E_dihed = 1.7458 E_impro = 0.0000 E_vdwl = 829.5263 +E_coul = 14645.9688 E_long = -19524.4594 Press = 1053.0604 +Volume = 10950.6117 +SHAKE stats (type/ave/delta) on step 875000 + 2 1.09002 2.13218e-06 + 4 0.945013 0 + 5 1.00001 1.10822e-05 + 6 109.47 0.00102011 +---------------- Step 875000 ----- CPU = 2930.8452 (sec) ---------------- +TotEng = -3365.7521 KinEng = 655.6795 Temp = 302.7067 +PotEng = -4021.4316 E_bond = 0.6889 E_angle = 5.0118 +E_dihed = 1.0455 E_impro = 0.0000 E_vdwl = 803.3346 +E_coul = 14694.9116 E_long = -19526.4239 Press = 1041.7591 +Volume = 10772.7447 +SHAKE stats (type/ave/delta) on step 880000 + 2 1.09 8.62648e-07 + 4 0.945 0 + 5 1 6.32997e-06 + 6 109.47 0.0003784 +---------------- Step 880000 ----- CPU = 2946.2883 (sec) ---------------- +TotEng = -3416.3368 KinEng = 660.8594 Temp = 305.0981 +PotEng = -4077.1962 E_bond = 0.1186 E_angle = 6.3307 +E_dihed = 0.3171 E_impro = 0.0000 E_vdwl = 787.1343 +E_coul = 14655.6827 E_long = -19526.7795 Press = -52.1980 +Volume = 10975.7571 +SHAKE stats (type/ave/delta) on step 885000 + 2 1.09011 8.98832e-07 + 4 0.945096 0 + 5 1.0001 3.94661e-06 + 6 109.47 0.00043648 +---------------- Step 885000 ----- CPU = 2961.8374 (sec) ---------------- +TotEng = -3339.2835 KinEng = 652.5110 Temp = 301.2439 +PotEng = -3991.7946 E_bond = 0.0835 E_angle = 3.3808 +E_dihed = 0.5090 E_impro = 0.0000 E_vdwl = 743.3199 +E_coul = 14782.5855 E_long = -19521.6734 Press = -360.8154 +Volume = 11153.6926 +SHAKE stats (type/ave/delta) on step 890000 + 2 1.09003 9.04918e-07 + 4 0.945027 0 + 5 1.00003 1.02931e-05 + 6 109.47 0.000772613 +---------------- Step 890000 ----- CPU = 2977.4911 (sec) ---------------- +TotEng = -3330.3319 KinEng = 700.4795 Temp = 323.3895 +PotEng = -4030.8115 E_bond = 0.8813 E_angle = 2.6862 +E_dihed = 0.2658 E_impro = 0.0000 E_vdwl = 786.7229 +E_coul = 14704.2768 E_long = -19525.6444 Press = 700.4613 +Volume = 10748.1581 +SHAKE stats (type/ave/delta) on step 895000 + 2 1.08998 3.6334e-06 + 4 0.944979 0 + 5 0.999978 2.04112e-05 + 6 109.47 0.00137142 +---------------- Step 895000 ----- CPU = 2993.2628 (sec) ---------------- +TotEng = -3323.2480 KinEng = 659.5385 Temp = 304.4883 +PotEng = -3982.7865 E_bond = 0.2286 E_angle = 6.3246 +E_dihed = 1.1963 E_impro = 0.0000 E_vdwl = 753.1129 +E_coul = 14779.7408 E_long = -19523.3897 Press = -0.2900 +Volume = 11022.3231 +SHAKE stats (type/ave/delta) on step 900000 + 2 1.08982 1.21114e-06 + 4 0.94484 0 + 5 0.999831 8.24672e-06 + 6 109.47 0.000744494 +---------------- Step 900000 ----- CPU = 3008.9736 (sec) ---------------- +TotEng = -3370.2701 KinEng = 638.5510 Temp = 294.7990 +PotEng = -4008.8211 E_bond = 0.2334 E_angle = 6.3404 +E_dihed = 0.0535 E_impro = 0.0000 E_vdwl = 789.4961 +E_coul = 14718.2217 E_long = -19523.1662 Press = 896.2731 +Volume = 10721.3799 +SHAKE stats (type/ave/delta) on step 905000 + 2 1.08995 1.36016e-06 + 4 0.944955 0 + 5 0.999953 5.42864e-06 + 6 109.47 0.000459895 +---------------- Step 905000 ----- CPU = 3026.2908 (sec) ---------------- +TotEng = -3342.1722 KinEng = 655.9521 Temp = 302.8326 +PotEng = -3998.1244 E_bond = 2.0261 E_angle = 2.1543 +E_dihed = 0.3387 E_impro = 0.0000 E_vdwl = 705.1080 +E_coul = 14817.6152 E_long = -19525.3667 Press = -1134.3627 +Volume = 10880.3568 +SHAKE stats (type/ave/delta) on step 910000 + 2 1.08998 4.77723e-07 + 4 0.94498 0 + 5 0.99998 4.15679e-06 + 6 109.47 0.000374166 +---------------- Step 910000 ----- CPU = 3043.3274 (sec) ---------------- +TotEng = -3373.2460 KinEng = 654.7839 Temp = 302.2933 +PotEng = -4028.0299 E_bond = 0.6764 E_angle = 5.3499 +E_dihed = 0.1099 E_impro = 0.0000 E_vdwl = 771.0362 +E_coul = 14717.8987 E_long = -19523.1010 Press = -171.3745 +Volume = 11039.3952 +SHAKE stats (type/ave/delta) on step 915000 + 2 1.08998 2.33036e-06 + 4 0.944983 0 + 5 0.999984 6.17526e-06 + 6 109.47 0.000535575 +---------------- Step 915000 ----- CPU = 3060.3707 (sec) ---------------- +TotEng = -3374.2133 KinEng = 663.3616 Temp = 306.2533 +PotEng = -4037.5748 E_bond = 0.1058 E_angle = 3.9855 +E_dihed = 0.1763 E_impro = 0.0000 E_vdwl = 781.2041 +E_coul = 14699.6347 E_long = -19522.6812 Press = 192.8056 +Volume = 10969.8227 +SHAKE stats (type/ave/delta) on step 920000 + 2 1.09014 7.75105e-07 + 4 0.945121 0 + 5 1.00013 6.18893e-06 + 6 109.47 0.00044119 +---------------- Step 920000 ----- CPU = 3077.3589 (sec) ---------------- +TotEng = -3411.3514 KinEng = 623.0429 Temp = 287.6394 +PotEng = -4034.3943 E_bond = 0.7169 E_angle = 3.5028 +E_dihed = 1.3868 E_impro = 0.0000 E_vdwl = 796.9499 +E_coul = 14685.1734 E_long = -19522.1241 Press = 965.7775 +Volume = 10706.3957 +SHAKE stats (type/ave/delta) on step 925000 + 2 1.08994 5.11895e-07 + 4 0.944949 0 + 5 0.999947 4.89733e-06 + 6 109.47 0.000392949 +---------------- Step 925000 ----- CPU = 3094.3782 (sec) ---------------- +TotEng = -3366.1960 KinEng = 649.0804 Temp = 299.6601 +PotEng = -4015.2764 E_bond = 0.3137 E_angle = 3.1558 +E_dihed = 0.1832 E_impro = 0.0000 E_vdwl = 746.8274 +E_coul = 14758.8880 E_long = -19524.6445 Press = -478.2571 +Volume = 11082.1812 +SHAKE stats (type/ave/delta) on step 930000 + 2 1.09001 8.33978e-07 + 4 0.945007 0 + 5 1.00001 6.22718e-06 + 6 109.47 0.000472862 +---------------- Step 930000 ----- CPU = 3111.2415 (sec) ---------------- +TotEng = -3391.8134 KinEng = 642.4998 Temp = 296.6220 +PotEng = -4034.3132 E_bond = 0.6822 E_angle = 1.8260 +E_dihed = 2.8833 E_impro = 0.0000 E_vdwl = 853.4415 +E_coul = 14631.2899 E_long = -19524.4361 Press = 1310.8264 +Volume = 11030.8262 +SHAKE stats (type/ave/delta) on step 935000 + 2 1.09008 5.19961e-07 + 4 0.94507 0 + 5 1.00007 4.82742e-06 + 6 109.47 0.000384126 +---------------- Step 935000 ----- CPU = 3127.8817 (sec) ---------------- +TotEng = -3457.3454 KinEng = 603.2355 Temp = 278.4950 +PotEng = -4060.5810 E_bond = 0.5367 E_angle = 2.9704 +E_dihed = 0.5201 E_impro = 0.0000 E_vdwl = 756.7493 +E_coul = 14703.3282 E_long = -19524.6856 Press = -614.4755 +Volume = 10938.7274 +SHAKE stats (type/ave/delta) on step 940000 + 2 1.09008 8.56593e-08 + 4 0.945069 0 + 5 1.00007 3.61621e-06 + 6 109.47 0.000419929 +---------------- Step 940000 ----- CPU = 3144.3115 (sec) ---------------- +TotEng = -3353.5149 KinEng = 642.2855 Temp = 296.5231 +PotEng = -3995.8004 E_bond = 0.5559 E_angle = 5.2623 +E_dihed = 0.1437 E_impro = 0.0000 E_vdwl = 760.0951 +E_coul = 14761.5401 E_long = -19523.3975 Press = -43.1378 +Volume = 11023.7315 +SHAKE stats (type/ave/delta) on step 945000 + 2 1.09003 4.66318e-07 + 4 0.945023 0 + 5 1.00002 4.11794e-06 + 6 109.47 0.00039822 +---------------- Step 945000 ----- CPU = 3160.7836 (sec) ---------------- +TotEng = -3400.0876 KinEng = 604.8033 Temp = 279.2188 +PotEng = -4004.8909 E_bond = 0.1003 E_angle = 4.1677 +E_dihed = 0.7397 E_impro = 0.0000 E_vdwl = 761.8688 +E_coul = 14752.0676 E_long = -19523.8349 Press = -315.6216 +Volume = 11111.5390 +SHAKE stats (type/ave/delta) on step 950000 + 2 1.09013 6.33881e-06 + 4 0.945118 0 + 5 1.00012 1.05549e-05 + 6 109.47 0.00154802 +---------------- Step 950000 ----- CPU = 3177.4249 (sec) ---------------- +TotEng = -3363.9380 KinEng = 689.6167 Temp = 318.3745 +PotEng = -4053.5547 E_bond = 0.6843 E_angle = 5.0815 +E_dihed = 0.2892 E_impro = 0.0000 E_vdwl = 746.7959 +E_coul = 14719.8440 E_long = -19526.2496 Press = -521.7596 +Volume = 10963.0504 +SHAKE stats (type/ave/delta) on step 955000 + 2 1.08999 1.54268e-06 + 4 0.944988 0 + 5 0.999989 6.76013e-06 + 6 109.47 0.000615191 +---------------- Step 955000 ----- CPU = 3194.4090 (sec) ---------------- +TotEng = -3397.9521 KinEng = 638.7729 Temp = 294.9015 +PotEng = -4036.7250 E_bond = 0.2387 E_angle = 5.3141 +E_dihed = 0.4905 E_impro = 0.0000 E_vdwl = 748.3423 +E_coul = 14734.3037 E_long = -19525.4142 Press = -621.1441 +Volume = 11011.9054 +SHAKE stats (type/ave/delta) on step 960000 + 2 1.08999 1.506e-06 + 4 0.944992 0 + 5 0.999993 6.15893e-06 + 6 109.47 0.000526955 +---------------- Step 960000 ----- CPU = 3211.8487 (sec) ---------------- +TotEng = -3400.9778 KinEng = 658.9920 Temp = 304.2360 +PotEng = -4059.9698 E_bond = 1.3533 E_angle = 2.9441 +E_dihed = 0.2100 E_impro = 0.0000 E_vdwl = 818.3035 +E_coul = 14641.4416 E_long = -19524.2222 Press = 700.8954 +Volume = 10875.6193 +SHAKE stats (type/ave/delta) on step 965000 + 2 1.08998 3.78615e-06 + 4 0.944981 0 + 5 0.999979 5.8408e-06 + 6 109.47 0.000831224 +---------------- Step 965000 ----- CPU = 3228.1315 (sec) ---------------- +TotEng = -3386.4450 KinEng = 637.5171 Temp = 294.3217 +PotEng = -4023.9622 E_bond = 0.1587 E_angle = 5.9088 +E_dihed = 1.0456 E_impro = 0.0000 E_vdwl = 789.8700 +E_coul = 14702.1048 E_long = -19523.0500 Press = 306.5202 +Volume = 10894.0080 +SHAKE stats (type/ave/delta) on step 970000 + 2 1.09005 5.9106e-06 4 0.945047 0 - 5 1.00005 5.57081e-06 - 6 109.47 0.000649677 ----------------- Step 2490000 ----- CPU = 7000.4943 (sec) ---------------- -TotEng = -3322.9044 KinEng = 655.3816 Temp = 302.5692 -PotEng = -3978.2860 E_bond = 0.0787 E_angle = 4.3430 -E_dihed = 0.1681 E_impro = 0.0000 E_vdwl = 738.0044 -E_coul = 14764.4706 E_long = -19485.3508 Press = 29.2231 -Volume = 10846.4900 -SHAKE stats (type/ave/delta) on step 2495000 - 2 1.08997 1.25964e-06 + 5 1.00005 1.28707e-05 + 6 109.47 0.000995616 +---------------- Step 970000 ----- CPU = 3245.2262 (sec) ---------------- +TotEng = -3440.5933 KinEng = 641.7637 Temp = 296.2822 +PotEng = -4082.3570 E_bond = 0.8048 E_angle = 6.7757 +E_dihed = 2.1596 E_impro = 0.0000 E_vdwl = 732.5946 +E_coul = 14701.5723 E_long = -19526.2640 Press = -1179.8510 +Volume = 10908.5634 +SHAKE stats (type/ave/delta) on step 975000 + 2 1.08998 3.0767e-06 + 4 0.94498 0 + 5 0.999982 9.25485e-06 + 6 109.47 0.000720288 +---------------- Step 975000 ----- CPU = 3262.0415 (sec) ---------------- +TotEng = -3317.1708 KinEng = 678.3182 Temp = 313.1583 +PotEng = -3995.4889 E_bond = 6.2728 E_angle = 7.1562 +E_dihed = 2.5611 E_impro = 0.0000 E_vdwl = 744.4281 +E_coul = 14767.8965 E_long = -19523.8037 Press = -437.9984 +Volume = 10907.4808 +SHAKE stats (type/ave/delta) on step 980000 + 2 1.09004 5.42291e-07 + 4 0.945037 0 + 5 1.00004 3.42452e-06 + 6 109.47 0.000380795 +---------------- Step 980000 ----- CPU = 3279.2142 (sec) ---------------- +TotEng = -3329.4174 KinEng = 688.4877 Temp = 317.8532 +PotEng = -4017.9051 E_bond = 1.4227 E_angle = 4.7828 +E_dihed = 1.8336 E_impro = 0.0000 E_vdwl = 750.8665 +E_coul = 14746.4104 E_long = -19523.2211 Press = -244.6664 +Volume = 11055.0860 +SHAKE stats (type/ave/delta) on step 985000 + 2 1.08988 2.29157e-06 + 4 0.944898 0 + 5 0.999893 9.72062e-06 + 6 109.47 0.0009346 +---------------- Step 985000 ----- CPU = 3296.3301 (sec) ---------------- +TotEng = -3356.9617 KinEng = 683.7414 Temp = 315.6620 +PotEng = -4040.7030 E_bond = 0.4169 E_angle = 5.6816 +E_dihed = 0.3756 E_impro = 0.0000 E_vdwl = 761.6914 +E_coul = 14715.3906 E_long = -19524.2592 Press = -592.2044 +Volume = 11357.5348 +SHAKE stats (type/ave/delta) on step 990000 + 2 1.09007 1.82742e-06 + 4 0.94506 0 + 5 1.00006 7.23065e-06 + 6 109.47 0.000522376 +---------------- Step 990000 ----- CPU = 3313.3272 (sec) ---------------- +TotEng = -3366.1447 KinEng = 635.0322 Temp = 293.1745 +PotEng = -4001.1769 E_bond = 0.2429 E_angle = 7.4957 +E_dihed = 0.9367 E_impro = 0.0000 E_vdwl = 725.8902 +E_coul = 14789.0544 E_long = -19524.7968 Press = -412.4462 +Volume = 10767.4879 +SHAKE stats (type/ave/delta) on step 995000 + 2 1.09001 3.00407e-06 + 4 0.945012 0 + 5 1.00001 9.2454e-06 + 6 109.47 0.000849454 +---------------- Step 995000 ----- CPU = 3329.9916 (sec) ---------------- +TotEng = -3397.5895 KinEng = 652.4218 Temp = 301.2027 +PotEng = -4050.0113 E_bond = 0.3135 E_angle = 4.6724 +E_dihed = 0.2348 E_impro = 0.0000 E_vdwl = 785.6046 +E_coul = 14683.3220 E_long = -19524.1585 Press = 119.0939 +Volume = 10937.9559 +SHAKE stats (type/ave/delta) on step 1000000 + 2 1.09002 1.36639e-06 + 4 0.94502 0 + 5 1.00002 4.99386e-06 + 6 109.47 0.000516248 +---------------- Step 1000000 ----- CPU = 3346.9507 (sec) ---------------- +TotEng = -3380.8802 KinEng = 642.9298 Temp = 296.8206 +PotEng = -4023.8100 E_bond = 0.0074 E_angle = 5.7883 +E_dihed = 0.8911 E_impro = 0.0000 E_vdwl = 752.4104 +E_coul = 14742.8641 E_long = -19525.7713 Press = -308.5799 +Volume = 11125.0815 +SHAKE stats (type/ave/delta) on step 1005000 + 2 1.09005 2.28211e-06 + 4 0.945045 0 + 5 1.00005 1.75358e-05 + 6 109.47 0.00149769 +---------------- Step 1005000 ----- CPU = 3362.7873 (sec) ---------------- +TotEng = -3368.0281 KinEng = 650.8883 Temp = 300.4948 +PotEng = -4018.9164 E_bond = 0.1499 E_angle = 4.8405 +E_dihed = 1.4136 E_impro = 0.0000 E_vdwl = 756.3772 +E_coul = 14738.2925 E_long = -19519.9901 Press = -395.4399 +Volume = 11077.4945 +SHAKE stats (type/ave/delta) on step 1010000 + 2 1.08988 2.4016e-06 + 4 0.944899 0 + 5 0.999894 6.46558e-06 + 6 109.47 0.000594353 +---------------- Step 1010000 ----- CPU = 3378.4770 (sec) ---------------- +TotEng = -3398.4506 KinEng = 642.8748 Temp = 296.7952 +PotEng = -4041.3254 E_bond = 0.2911 E_angle = 3.8428 +E_dihed = 0.6425 E_impro = 0.0000 E_vdwl = 743.0159 +E_coul = 14738.3983 E_long = -19527.5159 Press = -793.9780 +Volume = 11168.7927 +SHAKE stats (type/ave/delta) on step 1015000 + 2 1.09005 9.75408e-07 + 4 0.945044 0 + 5 1.00005 5.163e-06 + 6 109.47 0.000506878 +---------------- Step 1015000 ----- CPU = 3394.2259 (sec) ---------------- +TotEng = -3397.3610 KinEng = 631.7916 Temp = 291.6784 +PotEng = -4029.1526 E_bond = 0.1051 E_angle = 6.1331 +E_dihed = 0.5446 E_impro = 0.0000 E_vdwl = 771.9679 +E_coul = 14717.7420 E_long = -19525.6453 Press = -51.7216 +Volume = 11147.8820 +SHAKE stats (type/ave/delta) on step 1020000 + 2 1.08998 5.53921e-07 + 4 0.944981 0 + 5 0.999981 4.82816e-06 + 6 109.47 0.000430157 +---------------- Step 1020000 ----- CPU = 3409.7974 (sec) ---------------- +TotEng = -3404.3977 KinEng = 665.7679 Temp = 307.3642 +PotEng = -4070.1656 E_bond = 0.3144 E_angle = 3.5774 +E_dihed = 0.9551 E_impro = 0.0000 E_vdwl = 777.3560 +E_coul = 14671.1321 E_long = -19523.5006 Press = 68.1536 +Volume = 10844.1973 +SHAKE stats (type/ave/delta) on step 1025000 + 2 1.08985 5.23429e-06 + 4 0.944868 0 + 5 0.999862 7.48555e-06 + 6 109.47 0.000953885 +---------------- Step 1025000 ----- CPU = 3425.5786 (sec) ---------------- +TotEng = -3364.0236 KinEng = 664.8132 Temp = 306.9235 +PotEng = -4028.8368 E_bond = 0.1305 E_angle = 4.4480 +E_dihed = 0.2024 E_impro = 0.0000 E_vdwl = 771.0231 +E_coul = 14720.0976 E_long = -19524.7384 Press = 348.8909 +Volume = 10752.7136 +SHAKE stats (type/ave/delta) on step 1030000 + 2 1.09004 6.34576e-07 + 4 0.945038 0 + 5 1.00004 6.15974e-06 + 6 109.47 0.000419683 +---------------- Step 1030000 ----- CPU = 3442.7976 (sec) ---------------- +TotEng = -3350.5503 KinEng = 642.1776 Temp = 296.4733 +PotEng = -3992.7279 E_bond = 0.8846 E_angle = 3.9627 +E_dihed = 0.2099 E_impro = 0.0000 E_vdwl = 732.8094 +E_coul = 14792.0858 E_long = -19522.6803 Press = -829.7627 +Volume = 11297.1988 +SHAKE stats (type/ave/delta) on step 1035000 + 2 1.09011 2.02482e-07 + 4 0.945098 0 + 5 1.0001 4.15356e-06 + 6 109.47 0.000415249 +---------------- Step 1035000 ----- CPU = 3459.6868 (sec) ---------------- +TotEng = -3387.4099 KinEng = 637.4743 Temp = 294.3020 +PotEng = -4024.8843 E_bond = 0.4378 E_angle = 4.6235 +E_dihed = 1.2997 E_impro = 0.0000 E_vdwl = 862.3947 +E_coul = 14630.8725 E_long = -19524.5125 Press = 2063.8693 +Volume = 10828.0933 +SHAKE stats (type/ave/delta) on step 1040000 + 2 1.09015 1.80267e-06 + 4 0.945131 2.88658e-15 + 5 1.00014 6.02072e-06 + 6 109.47 0.000832158 +---------------- Step 1040000 ----- CPU = 3476.3050 (sec) ---------------- +TotEng = -3396.5195 KinEng = 661.6677 Temp = 305.4713 +PotEng = -4058.1872 E_bond = 1.4169 E_angle = 5.5218 +E_dihed = 0.8288 E_impro = 0.0000 E_vdwl = 720.1897 +E_coul = 14738.8871 E_long = -19525.0315 Press = -802.0783 +Volume = 10768.8187 +SHAKE stats (type/ave/delta) on step 1045000 + 2 1.08994 4.62007e-07 + 4 0.944944 0 + 5 0.999945 5.94254e-06 + 6 109.47 0.000460563 +---------------- Step 1045000 ----- CPU = 3493.3031 (sec) ---------------- +TotEng = -3354.8448 KinEng = 639.4938 Temp = 295.2343 +PotEng = -3994.3386 E_bond = 0.6262 E_angle = 2.5661 +E_dihed = 1.0200 E_impro = 0.0000 E_vdwl = 744.2747 +E_coul = 14781.6909 E_long = -19524.5165 Press = -267.2702 +Volume = 11097.2857 +SHAKE stats (type/ave/delta) on step 1050000 + 2 1.09002 1.77688e-06 + 4 0.945015 0 + 5 1.00002 6.21124e-06 + 6 109.47 0.0005613 +---------------- Step 1050000 ----- CPU = 3510.1616 (sec) ---------------- +TotEng = -3354.1464 KinEng = 670.3131 Temp = 309.4626 +PotEng = -4024.4594 E_bond = 0.1596 E_angle = 3.5052 +E_dihed = 0.1054 E_impro = 0.0000 E_vdwl = 717.1682 +E_coul = 14780.8763 E_long = -19526.2740 Press = -842.5363 +Volume = 10942.8533 +SHAKE stats (type/ave/delta) on step 1055000 + 2 1.09 1.01191e-06 + 4 0.945002 0 + 5 1 4.26392e-06 + 6 109.47 0.00041179 +---------------- Step 1055000 ----- CPU = 3527.2751 (sec) ---------------- +TotEng = -3314.4991 KinEng = 661.6376 Temp = 305.4574 +PotEng = -3976.1367 E_bond = 0.9339 E_angle = 5.1167 +E_dihed = 1.1705 E_impro = 0.0000 E_vdwl = 751.7626 +E_coul = 14786.9876 E_long = -19522.1081 Press = -148.8833 +Volume = 10998.6827 +SHAKE stats (type/ave/delta) on step 1060000 + 2 1.09005 5.95885e-07 + 4 0.94504 0 + 5 1.00004 3.80838e-06 + 6 109.47 0.00038487 +---------------- Step 1060000 ----- CPU = 3544.5725 (sec) ---------------- +TotEng = -3423.5602 KinEng = 634.2410 Temp = 292.8092 +PotEng = -4057.8012 E_bond = 0.2930 E_angle = 4.6402 +E_dihed = 0.0771 E_impro = 0.0000 E_vdwl = 818.6353 +E_coul = 14639.3509 E_long = -19520.7976 Press = 1171.2943 +Volume = 10782.0686 +SHAKE stats (type/ave/delta) on step 1065000 + 2 1.08997 2.44085e-06 + 4 0.94497 0 + 5 0.999976 1.01829e-05 + 6 109.47 0.000910404 +---------------- Step 1065000 ----- CPU = 3561.6927 (sec) ---------------- +TotEng = -3362.1703 KinEng = 663.6927 Temp = 306.4062 +PotEng = -4025.8630 E_bond = 0.7454 E_angle = 4.6698 +E_dihed = 2.3126 E_impro = 0.0000 E_vdwl = 836.7001 +E_coul = 14650.6348 E_long = -19520.9258 Press = 1358.0191 +Volume = 10970.5863 +SHAKE stats (type/ave/delta) on step 1070000 + 2 1.09021 4.54347e-06 + 4 0.945179 0 + 5 1.00019 1.47392e-05 + 6 109.47 0.00106416 +---------------- Step 1070000 ----- CPU = 3578.6747 (sec) ---------------- +TotEng = -3353.9716 KinEng = 655.0782 Temp = 302.4291 +PotEng = -4009.0499 E_bond = 0.0775 E_angle = 4.0392 +E_dihed = 0.5474 E_impro = 0.0000 E_vdwl = 820.6281 +E_coul = 14689.5257 E_long = -19523.8678 Press = 1265.5476 +Volume = 10870.8990 +SHAKE stats (type/ave/delta) on step 1075000 + 2 1.09007 1.22088e-07 + 4 0.945059 0 + 5 1.00006 4.16374e-06 + 6 109.47 0.000363854 +---------------- Step 1075000 ----- CPU = 3595.2990 (sec) ---------------- +TotEng = -3370.5180 KinEng = 636.8734 Temp = 294.0245 +PotEng = -4007.3914 E_bond = 0.8454 E_angle = 3.4771 +E_dihed = 0.3834 E_impro = 0.0000 E_vdwl = 748.7550 +E_coul = 14764.4846 E_long = -19525.3370 Press = -3.6569 +Volume = 10770.8368 +SHAKE stats (type/ave/delta) on step 1080000 + 2 1.09005 1.84602e-06 + 4 0.945039 0 + 5 1.00004 4.03631e-06 + 6 109.47 0.000452812 +---------------- Step 1080000 ----- CPU = 3611.8915 (sec) ---------------- +TotEng = -3411.4353 KinEng = 664.1013 Temp = 306.5948 +PotEng = -4075.5366 E_bond = 0.1564 E_angle = 2.4868 +E_dihed = 0.0771 E_impro = 0.0000 E_vdwl = 744.8894 +E_coul = 14699.8593 E_long = -19523.0056 Press = -717.9998 +Volume = 10936.6727 +SHAKE stats (type/ave/delta) on step 1085000 + 2 1.08994 1.99746e-06 + 4 0.94495 0 + 5 0.999948 5.1267e-06 + 6 109.47 0.000534221 +---------------- Step 1085000 ----- CPU = 3628.4136 (sec) ---------------- +TotEng = -3407.9067 KinEng = 628.1334 Temp = 289.9895 +PotEng = -4036.0400 E_bond = 1.7512 E_angle = 5.2693 +E_dihed = 0.1399 E_impro = 0.0000 E_vdwl = 737.7778 +E_coul = 14744.0619 E_long = -19525.0403 Press = -928.6973 +Volume = 11113.9154 +SHAKE stats (type/ave/delta) on step 1090000 + 2 1.09004 1.09389e-07 + 4 0.945032 0 + 5 1.00004 4.71993e-06 + 6 109.47 0.000385644 +---------------- Step 1090000 ----- CPU = 3644.8244 (sec) ---------------- +TotEng = -3359.9355 KinEng = 649.6762 Temp = 299.9352 +PotEng = -4009.6117 E_bond = 0.6470 E_angle = 1.7693 +E_dihed = 0.4077 E_impro = 0.0000 E_vdwl = 726.8899 +E_coul = 14783.8351 E_long = -19523.1606 Press = -1032.0813 +Volume = 11058.0274 +SHAKE stats (type/ave/delta) on step 1095000 + 2 1.09011 1.05272e-06 + 4 0.945095 0 + 5 1.0001 7.41993e-06 + 6 109.47 0.000595947 +---------------- Step 1095000 ----- CPU = 3661.2963 (sec) ---------------- +TotEng = -3360.2672 KinEng = 645.0979 Temp = 297.8215 +PotEng = -4005.3651 E_bond = 0.6765 E_angle = 2.8551 +E_dihed = 1.1523 E_impro = 0.0000 E_vdwl = 756.9637 +E_coul = 14755.9489 E_long = -19522.9616 Press = 212.5139 +Volume = 10814.8951 +SHAKE stats (type/ave/delta) on step 1100000 + 2 1.09015 9.60795e-07 + 4 0.945128 0 + 5 1.00014 1.00661e-05 + 6 109.47 0.000859949 +---------------- Step 1100000 ----- CPU = 3677.6927 (sec) ---------------- +TotEng = -3421.4263 KinEng = 620.4160 Temp = 286.4267 +PotEng = -4041.8422 E_bond = 0.8236 E_angle = 1.7683 +E_dihed = 0.4642 E_impro = 0.0000 E_vdwl = 739.9825 +E_coul = 14740.6369 E_long = -19525.5177 Press = -765.4208 +Volume = 11020.4243 +SHAKE stats (type/ave/delta) on step 1105000 + 2 1.09017 8.81341e-07 + 4 0.945146 0 + 5 1.00016 7.17078e-06 + 6 109.47 0.00059813 +---------------- Step 1105000 ----- CPU = 3694.3674 (sec) ---------------- +TotEng = -3417.7116 KinEng = 645.6801 Temp = 298.0903 +PotEng = -4063.3917 E_bond = 0.0800 E_angle = 4.5605 +E_dihed = 0.1916 E_impro = 0.0000 E_vdwl = 827.1166 +E_coul = 14629.4474 E_long = -19524.7879 Press = 1281.4883 +Volume = 10754.0974 +SHAKE stats (type/ave/delta) on step 1110000 + 2 1.08993 8.52954e-07 + 4 0.944939 0 + 5 0.999936 5.1912e-06 + 6 109.47 0.000505847 +---------------- Step 1110000 ----- CPU = 3710.7762 (sec) ---------------- +TotEng = -3417.4796 KinEng = 659.2545 Temp = 304.3572 +PotEng = -4076.7341 E_bond = 0.1612 E_angle = 2.1875 +E_dihed = 1.0976 E_impro = 0.0000 E_vdwl = 829.1904 +E_coul = 14617.4785 E_long = -19526.8493 Press = 1011.8701 +Volume = 10902.8054 +SHAKE stats (type/ave/delta) on step 1115000 + 2 1.09 2.61116e-06 + 4 0.944999 0 + 5 1 6.21941e-06 + 6 109.47 0.000602474 +---------------- Step 1115000 ----- CPU = 3726.8416 (sec) ---------------- +TotEng = -3403.0641 KinEng = 643.2728 Temp = 296.9790 +PotEng = -4046.3370 E_bond = 0.0305 E_angle = 0.9890 +E_dihed = 0.0482 E_impro = 0.0000 E_vdwl = 780.0950 +E_coul = 14697.1673 E_long = -19524.6670 Press = 134.4408 +Volume = 10960.3891 +SHAKE stats (type/ave/delta) on step 1120000 + 2 1.09015 1.37766e-06 + 4 0.945129 0 + 5 1.00014 1.09699e-05 + 6 109.47 0.000946912 +---------------- Step 1120000 ----- CPU = 3742.9833 (sec) ---------------- +TotEng = -3345.8560 KinEng = 648.6672 Temp = 299.4693 +PotEng = -3994.5232 E_bond = 0.3345 E_angle = 3.9107 +E_dihed = 0.0159 E_impro = 0.0000 E_vdwl = 753.0092 +E_coul = 14771.9709 E_long = -19523.7644 Press = 82.9457 +Volume = 10935.2445 +SHAKE stats (type/ave/delta) on step 1125000 + 2 1.09009 3.1776e-07 + 4 0.945081 0 + 5 1.00009 4.85195e-06 + 6 109.47 0.000422418 +---------------- Step 1125000 ----- CPU = 3759.1323 (sec) ---------------- +TotEng = -3347.5456 KinEng = 655.2565 Temp = 302.5114 +PotEng = -4002.8021 E_bond = 0.2165 E_angle = 2.7227 +E_dihed = 0.1174 E_impro = 0.0000 E_vdwl = 746.8605 +E_coul = 14769.6161 E_long = -19522.3353 Press = -656.6968 +Volume = 11319.2121 +SHAKE stats (type/ave/delta) on step 1130000 + 2 1.09001 1.2166e-06 + 4 0.945008 0 + 5 1.00001 9.93435e-06 + 6 109.47 0.000960865 +---------------- Step 1130000 ----- CPU = 3773.6464 (sec) ---------------- +TotEng = -3317.9947 KinEng = 683.7072 Temp = 315.6462 +PotEng = -4001.7020 E_bond = 0.1041 E_angle = 2.4532 +E_dihed = 0.5045 E_impro = 0.0000 E_vdwl = 767.7836 +E_coul = 14750.5757 E_long = -19523.1230 Press = 233.6592 +Volume = 10990.4343 +SHAKE stats (type/ave/delta) on step 1135000 + 2 1.0899 1.55534e-06 + 4 0.944911 0 + 5 0.999907 7.4891e-06 + 6 109.47 0.000965492 +---------------- Step 1135000 ----- CPU = 3788.5856 (sec) ---------------- +TotEng = -3278.9889 KinEng = 689.6615 Temp = 318.3951 +PotEng = -3968.6504 E_bond = 0.8713 E_angle = 1.5618 +E_dihed = 0.8980 E_impro = 0.0000 E_vdwl = 744.2355 +E_coul = 14807.5968 E_long = -19523.8138 Press = -90.6912 +Volume = 11188.5728 +SHAKE stats (type/ave/delta) on step 1140000 + 2 1.09001 7.89211e-07 + 4 0.94501 0 + 5 1.00001 7.87719e-06 + 6 109.47 0.000709081 +---------------- Step 1140000 ----- CPU = 3803.4972 (sec) ---------------- +TotEng = -3376.6841 KinEng = 658.3397 Temp = 303.9349 +PotEng = -4035.0238 E_bond = 0.5197 E_angle = 1.9383 +E_dihed = 1.7520 E_impro = 0.0000 E_vdwl = 755.7191 +E_coul = 14732.2802 E_long = -19527.2331 Press = -626.7310 +Volume = 11335.3883 +SHAKE stats (type/ave/delta) on step 1145000 + 2 1.09001 2.31218e-06 + 4 0.945011 0 + 5 1.00001 9.91219e-06 + 6 109.47 0.000744213 +---------------- Step 1145000 ----- CPU = 3818.6372 (sec) ---------------- +TotEng = -3369.6232 KinEng = 659.4521 Temp = 304.4484 +PotEng = -4029.0753 E_bond = 0.0864 E_angle = 3.4773 +E_dihed = 0.0931 E_impro = 0.0000 E_vdwl = 736.7010 +E_coul = 14754.1339 E_long = -19523.5670 Press = -705.7880 +Volume = 11145.8573 +SHAKE stats (type/ave/delta) on step 1150000 + 2 1.09012 5.95695e-07 + 4 0.945106 0 + 5 1.00011 4.59104e-06 + 6 109.47 0.000453891 +---------------- Step 1150000 ----- CPU = 3833.8689 (sec) ---------------- +TotEng = -3402.3865 KinEng = 643.0995 Temp = 296.8989 +PotEng = -4045.4861 E_bond = 0.3145 E_angle = 4.2090 +E_dihed = 0.2101 E_impro = 0.0000 E_vdwl = 745.4433 +E_coul = 14728.4950 E_long = -19524.1579 Press = -512.2855 +Volume = 10862.5251 +SHAKE stats (type/ave/delta) on step 1155000 + 2 1.09006 1.99516e-06 + 4 0.945054 0 + 5 1.00006 6.82667e-06 + 6 109.47 0.000631343 +---------------- Step 1155000 ----- CPU = 3850.6738 (sec) ---------------- +TotEng = -3362.0023 KinEng = 667.5919 Temp = 308.2063 +PotEng = -4029.5942 E_bond = 0.8336 E_angle = 2.2560 +E_dihed = 0.5763 E_impro = 0.0000 E_vdwl = 716.7467 +E_coul = 14773.8438 E_long = -19523.8506 Press = -827.0709 +Volume = 10886.4316 +SHAKE stats (type/ave/delta) on step 1160000 + 2 1.08997 2.27911e-07 + 4 0.944977 0 + 5 0.999977 5.19428e-06 + 6 109.47 0.000375749 +---------------- Step 1160000 ----- CPU = 3868.0002 (sec) ---------------- +TotEng = -3394.9746 KinEng = 665.1052 Temp = 307.0583 +PotEng = -4060.0797 E_bond = 0.7784 E_angle = 3.2608 +E_dihed = 0.1957 E_impro = 0.0000 E_vdwl = 775.2830 +E_coul = 14685.1739 E_long = -19524.7715 Press = -436.7963 +Volume = 11127.0798 +SHAKE stats (type/ave/delta) on step 1165000 + 2 1.09013 3.88519e-06 + 4 0.945114 0 + 5 1.00012 1.0571e-05 + 6 109.47 0.00103742 +---------------- Step 1165000 ----- CPU = 3885.4376 (sec) ---------------- +TotEng = -3353.9048 KinEng = 664.3244 Temp = 306.6978 +PotEng = -4018.2292 E_bond = 0.1325 E_angle = 1.5694 +E_dihed = 1.3635 E_impro = 0.0000 E_vdwl = 779.4191 +E_coul = 14723.1888 E_long = -19523.9025 Press = 270.0670 +Volume = 10945.6937 +SHAKE stats (type/ave/delta) on step 1170000 + 2 1.09005 3.8644e-07 + 4 0.945042 0 + 5 1.00004 4.62041e-06 + 6 109.47 0.000431258 +---------------- Step 1170000 ----- CPU = 3902.8129 (sec) ---------------- +TotEng = -3351.1922 KinEng = 647.7170 Temp = 299.0307 +PotEng = -3998.9092 E_bond = 1.2157 E_angle = 2.8447 +E_dihed = 0.4480 E_impro = 0.0000 E_vdwl = 793.8338 +E_coul = 14726.1766 E_long = -19523.4280 Press = 1202.8579 +Volume = 10832.0432 +SHAKE stats (type/ave/delta) on step 1175000 + 2 1.08993 6.85517e-08 + 4 0.944937 0 + 5 0.999935 4.32741e-06 + 6 109.47 0.000393249 +---------------- Step 1175000 ----- CPU = 3919.7021 (sec) ---------------- +TotEng = -3338.5948 KinEng = 644.4915 Temp = 297.5415 +PotEng = -3983.0862 E_bond = 0.1460 E_angle = 3.4820 +E_dihed = 2.2367 E_impro = 0.0000 E_vdwl = 769.8728 +E_coul = 14765.5052 E_long = -19524.3289 Press = 189.9822 +Volume = 11129.9930 +SHAKE stats (type/ave/delta) on step 1180000 + 2 1.09007 3.85074e-06 + 4 0.945058 0 + 5 1.00006 8.18303e-06 + 6 109.47 0.000905731 +---------------- Step 1180000 ----- CPU = 3936.6338 (sec) ---------------- +TotEng = -3440.3838 KinEng = 617.0614 Temp = 284.8779 +PotEng = -4057.4451 E_bond = 0.0156 E_angle = 2.6014 +E_dihed = 1.1745 E_impro = 0.0000 E_vdwl = 768.5778 +E_coul = 14694.5487 E_long = -19524.3629 Press = -508.2528 +Volume = 11152.3109 +SHAKE stats (type/ave/delta) on step 1185000 + 2 1.08975 3.05759e-07 + 4 0.944783 0 + 5 0.999771 5.22351e-06 + 6 109.47 0.000449342 +---------------- Step 1185000 ----- CPU = 3953.3810 (sec) ---------------- +TotEng = -3434.4232 KinEng = 643.0579 Temp = 296.8797 +PotEng = -4077.4811 E_bond = 0.5322 E_angle = 3.0963 +E_dihed = 0.7799 E_impro = 0.0000 E_vdwl = 806.4463 +E_coul = 14635.9017 E_long = -19524.2375 Press = 523.7623 +Volume = 10842.4295 +SHAKE stats (type/ave/delta) on step 1190000 + 2 1.08996 1.35018e-07 + 4 0.944969 0 + 5 0.999968 3.88259e-06 + 6 109.47 0.00035344 +---------------- Step 1190000 ----- CPU = 3969.9602 (sec) ---------------- +TotEng = -3352.7426 KinEng = 640.3305 Temp = 295.6206 +PotEng = -3993.0731 E_bond = 1.3545 E_angle = 3.0150 +E_dihed = 0.2696 E_impro = 0.0000 E_vdwl = 755.1235 +E_coul = 14768.3223 E_long = -19521.1581 Press = -32.5688 +Volume = 10830.6377 +SHAKE stats (type/ave/delta) on step 1195000 + 2 1.09006 1.2336e-06 + 4 0.945054 0 + 5 1.00006 5.83057e-06 + 6 109.47 0.000598144 +---------------- Step 1195000 ----- CPU = 3987.1232 (sec) ---------------- +TotEng = -3374.4941 KinEng = 645.5365 Temp = 298.0240 +PotEng = -4020.0306 E_bond = 0.1162 E_angle = 3.1464 +E_dihed = 1.9957 E_impro = 0.0000 E_vdwl = 859.3429 +E_coul = 14637.4732 E_long = -19522.1050 Press = 1840.6059 +Volume = 10955.5015 +SHAKE stats (type/ave/delta) on step 1200000 + 2 1.09005 1.55661e-06 + 4 0.945047 0 + 5 1.00005 7.80357e-06 + 6 109.47 0.000830719 +---------------- Step 1200000 ----- CPU = 4004.2648 (sec) ---------------- +TotEng = -3432.7880 KinEng = 615.7996 Temp = 284.2954 +PotEng = -4048.5877 E_bond = 0.0331 E_angle = 4.1294 +E_dihed = 1.3062 E_impro = 0.0000 E_vdwl = 795.6827 +E_coul = 14675.0404 E_long = -19524.7794 Press = 246.8172 +Volume = 11011.1431 +SHAKE stats (type/ave/delta) on step 1205000 + 2 1.08991 1.90617e-06 + 4 0.944921 0 + 5 0.999916 7.52115e-06 + 6 109.47 0.00054864 +---------------- Step 1205000 ----- CPU = 4021.1778 (sec) ---------------- +TotEng = -3428.4699 KinEng = 638.2607 Temp = 294.6650 +PotEng = -4066.7306 E_bond = 0.0328 E_angle = 3.5389 +E_dihed = 0.3174 E_impro = 0.0000 E_vdwl = 815.5641 +E_coul = 14639.0603 E_long = -19525.2441 Press = 725.0779 +Volume = 10821.1486 +SHAKE stats (type/ave/delta) on step 1210000 + 2 1.08992 3.90509e-06 + 4 0.944933 0 + 5 0.999931 1.41585e-05 + 6 109.47 0.00114954 +---------------- Step 1210000 ----- CPU = 4038.3378 (sec) ---------------- +TotEng = -3366.9977 KinEng = 680.7991 Temp = 314.3037 +PotEng = -4047.7968 E_bond = 3.1787 E_angle = 2.8881 +E_dihed = 0.6284 E_impro = 0.0000 E_vdwl = 804.0782 +E_coul = 14669.4564 E_long = -19528.0267 Press = 664.5450 +Volume = 10872.0865 +SHAKE stats (type/ave/delta) on step 1215000 + 2 1.0901 9.34809e-07 + 4 0.945083 0 + 5 1.00009 8.55721e-06 + 6 109.47 0.000978487 +---------------- Step 1215000 ----- CPU = 4055.4015 (sec) ---------------- +TotEng = -3413.1750 KinEng = 631.8620 Temp = 291.7109 +PotEng = -4045.0370 E_bond = 0.1899 E_angle = 3.9574 +E_dihed = 0.5934 E_impro = 0.0000 E_vdwl = 743.9580 +E_coul = 14732.6945 E_long = -19526.4303 Press = -1056.0550 +Volume = 11187.1426 +SHAKE stats (type/ave/delta) on step 1220000 + 2 1.08998 2.22955e-07 + 4 0.944983 0 + 5 0.999983 4.06522e-06 + 6 109.47 0.000394718 +---------------- Step 1220000 ----- CPU = 4072.2433 (sec) ---------------- +TotEng = -3363.4336 KinEng = 636.7840 Temp = 293.9832 +PotEng = -4000.2176 E_bond = 0.5144 E_angle = 2.2920 +E_dihed = 1.4148 E_impro = 0.0000 E_vdwl = 772.9700 +E_coul = 14744.3724 E_long = -19521.7812 Press = -3.0309 +Volume = 11146.2365 +SHAKE stats (type/ave/delta) on step 1225000 + 2 1.08992 2.28149e-06 + 4 0.944936 0 + 5 0.999931 8.10461e-06 + 6 109.47 0.000861011 +---------------- Step 1225000 ----- CPU = 4089.0746 (sec) ---------------- +TotEng = -3310.2750 KinEng = 632.8706 Temp = 292.1766 +PotEng = -3943.1456 E_bond = 0.5021 E_angle = 4.2250 +E_dihed = 0.4347 E_impro = 0.0000 E_vdwl = 709.6361 +E_coul = 14863.5973 E_long = -19521.5408 Press = -832.7902 +Volume = 11310.5194 +SHAKE stats (type/ave/delta) on step 1230000 + 2 1.09012 9.77114e-07 + 4 0.945101 0 + 5 1.00011 5.4716e-06 + 6 109.47 0.000506292 +---------------- Step 1230000 ----- CPU = 4105.6861 (sec) ---------------- +TotEng = -3448.3081 KinEng = 614.3877 Temp = 283.6436 +PotEng = -4062.6958 E_bond = 0.0962 E_angle = 2.9398 +E_dihed = 0.6297 E_impro = 0.0000 E_vdwl = 753.2477 +E_coul = 14704.5917 E_long = -19524.2008 Press = -540.8856 +Volume = 10904.4334 +SHAKE stats (type/ave/delta) on step 1235000 + 2 1.08987 4.4363e-08 + 4 0.944889 1.33227e-15 + 5 0.999883 3.51542e-06 + 6 109.47 0.00034192 +---------------- Step 1235000 ----- CPU = 4122.5502 (sec) ---------------- +TotEng = -3355.4063 KinEng = 626.7252 Temp = 289.3394 +PotEng = -3982.1316 E_bond = 0.8245 E_angle = 4.2592 +E_dihed = 0.4020 E_impro = 0.0000 E_vdwl = 723.4166 +E_coul = 14812.9143 E_long = -19523.9483 Press = -787.8209 +Volume = 11056.4205 +SHAKE stats (type/ave/delta) on step 1240000 + 2 1.09004 1.62134e-06 + 4 0.945038 0 + 5 1.00004 7.50698e-06 + 6 109.47 0.00065819 +---------------- Step 1240000 ----- CPU = 4139.2230 (sec) ---------------- +TotEng = -3404.5529 KinEng = 643.9167 Temp = 297.2762 +PotEng = -4048.4696 E_bond = 0.8233 E_angle = 1.5767 +E_dihed = 1.4224 E_impro = 0.0000 E_vdwl = 778.4402 +E_coul = 14692.2048 E_long = -19522.9370 Press = -368.7618 +Volume = 11076.6397 +SHAKE stats (type/ave/delta) on step 1245000 + 2 1.0901 1.18988e-06 + 4 0.945088 0 + 5 1.00009 7.06542e-06 + 6 109.47 0.000578272 +---------------- Step 1245000 ----- CPU = 4156.9302 (sec) ---------------- +TotEng = -3358.4374 KinEng = 668.4023 Temp = 308.5804 +PotEng = -4026.8397 E_bond = 0.0349 E_angle = 2.6226 +E_dihed = 2.0269 E_impro = 0.0000 E_vdwl = 779.7504 +E_coul = 14711.6407 E_long = -19522.9153 Press = 269.0784 +Volume = 11029.1468 +SHAKE stats (type/ave/delta) on step 1250000 + 2 1.09001 4.08812e-07 + 4 0.945013 0 + 5 1.00001 4.83964e-06 + 6 109.47 0.000627478 +---------------- Step 1250000 ----- CPU = 4173.8584 (sec) ---------------- +TotEng = -3396.9100 KinEng = 616.4603 Temp = 284.6005 +PotEng = -4013.3703 E_bond = 0.0871 E_angle = 3.2873 +E_dihed = 0.4459 E_impro = 0.0000 E_vdwl = 738.0644 +E_coul = 14769.3917 E_long = -19524.6467 Press = -462.7226 +Volume = 10954.1448 +SHAKE stats (type/ave/delta) on step 1255000 + 2 1.08996 3.18455e-06 + 4 0.944961 0 + 5 0.99996 7.76084e-06 + 6 109.47 0.000573823 +---------------- Step 1255000 ----- CPU = 4189.6736 (sec) ---------------- +TotEng = -3300.0040 KinEng = 681.8152 Temp = 314.7728 +PotEng = -3981.8192 E_bond = 0.1994 E_angle = 0.8537 +E_dihed = 0.3805 E_impro = 0.0000 E_vdwl = 735.6348 +E_coul = 14804.1021 E_long = -19522.9898 Press = 83.8927 +Volume = 10846.0186 +SHAKE stats (type/ave/delta) on step 1260000 + 2 1.0901 1.7297e-07 + 4 0.945084 0 + 5 1.00009 4.39922e-06 + 6 109.47 0.000440403 +---------------- Step 1260000 ----- CPU = 4205.1004 (sec) ---------------- +TotEng = -3366.5969 KinEng = 670.7657 Temp = 309.6716 +PotEng = -4037.3626 E_bond = 0.0650 E_angle = 2.5157 +E_dihed = 0.3666 E_impro = 0.0000 E_vdwl = 770.0267 +E_coul = 14713.4353 E_long = -19523.7719 Press = 17.2912 +Volume = 11025.0905 +SHAKE stats (type/ave/delta) on step 1265000 + 2 1.08988 4.30788e-07 + 4 0.944894 0 + 5 0.999889 4.31999e-06 + 6 109.47 0.000522542 +---------------- Step 1265000 ----- CPU = 4220.8694 (sec) ---------------- +TotEng = -3358.7946 KinEng = 646.7310 Temp = 298.5755 +PotEng = -4005.5255 E_bond = 0.5896 E_angle = 3.9604 +E_dihed = 0.3155 E_impro = 0.0000 E_vdwl = 766.8548 +E_coul = 14748.3282 E_long = -19525.5741 Press = 31.0163 +Volume = 11191.9174 +SHAKE stats (type/ave/delta) on step 1270000 + 2 1.09008 1.05021e-06 + 4 0.945072 0 + 5 1.00008 4.92497e-06 + 6 109.47 0.000512309 +---------------- Step 1270000 ----- CPU = 4236.8395 (sec) ---------------- +TotEng = -3404.8662 KinEng = 603.2607 Temp = 278.5066 +PotEng = -4008.1269 E_bond = 1.3177 E_angle = 3.2413 +E_dihed = 0.1091 E_impro = 0.0000 E_vdwl = 713.3396 +E_coul = 14798.3596 E_long = -19524.4943 Press = -762.6219 +Volume = 10817.6026 +SHAKE stats (type/ave/delta) on step 1275000 + 2 1.0901 4.18774e-07 + 4 0.945088 0 + 5 1.00009 4.20178e-06 + 6 109.47 0.000405846 +---------------- Step 1275000 ----- CPU = 4252.0985 (sec) ---------------- +TotEng = -3349.5121 KinEng = 671.5350 Temp = 310.0267 +PotEng = -4021.0471 E_bond = 0.0409 E_angle = 2.7198 +E_dihed = 1.0659 E_impro = 0.0000 E_vdwl = 722.2452 +E_coul = 14777.3812 E_long = -19524.5001 Press = -782.5402 +Volume = 10970.1084 +SHAKE stats (type/ave/delta) on step 1280000 + 2 1.09002 1.92913e-07 + 4 0.945013 0 + 5 1.00001 6.00802e-06 + 6 109.47 0.000487247 +---------------- Step 1280000 ----- CPU = 4269.3413 (sec) ---------------- +TotEng = -3370.9088 KinEng = 636.7982 Temp = 293.9898 +PotEng = -4007.7070 E_bond = 0.2342 E_angle = 1.8030 +E_dihed = 1.3353 E_impro = 0.0000 E_vdwl = 769.9800 +E_coul = 14742.1660 E_long = -19523.2256 Press = 39.5798 +Volume = 11071.8725 +SHAKE stats (type/ave/delta) on step 1285000 + 2 1.08999 8.68274e-07 + 4 0.94499 0 + 5 0.99999 6.60066e-06 + 6 109.47 0.000492576 +---------------- Step 1285000 ----- CPU = 4286.3242 (sec) ---------------- +TotEng = -3372.3959 KinEng = 601.3654 Temp = 277.6316 +PotEng = -3973.7613 E_bond = 0.4417 E_angle = 3.0061 +E_dihed = 1.3510 E_impro = 0.0000 E_vdwl = 747.5010 +E_coul = 14800.6466 E_long = -19526.7078 Press = 37.8027 +Volume = 10898.9260 +SHAKE stats (type/ave/delta) on step 1290000 + 2 1.09008 1.29895e-06 + 4 0.945066 0 + 5 1.00007 9.17541e-06 + 6 109.47 0.000679462 +---------------- Step 1290000 ----- CPU = 4303.1605 (sec) ---------------- +TotEng = -3401.3438 KinEng = 652.9587 Temp = 301.4506 +PotEng = -4054.3025 E_bond = 0.2086 E_angle = 1.0594 +E_dihed = 1.4038 E_impro = 0.0000 E_vdwl = 839.6515 +E_coul = 14624.9719 E_long = -19521.5977 Press = 1193.6775 +Volume = 11030.3710 +SHAKE stats (type/ave/delta) on step 1295000 + 2 1.0899 2.19594e-06 + 4 0.944914 0 + 5 0.999909 6.34776e-06 + 6 109.47 0.00057944 +---------------- Step 1295000 ----- CPU = 4320.2636 (sec) ---------------- +TotEng = -3409.5114 KinEng = 631.5804 Temp = 291.5809 +PotEng = -4041.0918 E_bond = 0.0983 E_angle = 2.4228 +E_dihed = 0.6114 E_impro = 0.0000 E_vdwl = 821.8726 +E_coul = 14657.7191 E_long = -19523.8161 Press = 677.7524 +Volume = 11161.5110 +SHAKE stats (type/ave/delta) on step 1300000 + 2 1.08987 2.92274e-08 + 4 0.944886 0 + 5 0.999881 3.59305e-06 + 6 109.47 0.000388752 +---------------- Step 1300000 ----- CPU = 4337.3004 (sec) ---------------- +TotEng = -3388.2119 KinEng = 663.7957 Temp = 306.4537 +PotEng = -4052.0077 E_bond = 0.7724 E_angle = 1.8747 +E_dihed = 0.1514 E_impro = 0.0000 E_vdwl = 702.5228 +E_coul = 14768.8225 E_long = -19526.1515 Press = -1495.3392 +Volume = 11105.7317 +SHAKE stats (type/ave/delta) on step 1305000 + 2 1.09004 1.44458e-06 + 4 0.945035 0 + 5 1.00004 9.11316e-06 + 6 109.47 0.000956039 +---------------- Step 1305000 ----- CPU = 4354.3805 (sec) ---------------- +TotEng = -3374.2736 KinEng = 677.4380 Temp = 312.7519 +PotEng = -4051.7115 E_bond = 0.0053 E_angle = 3.1638 +E_dihed = 0.0552 E_impro = 0.0000 E_vdwl = 825.0973 +E_coul = 14646.0044 E_long = -19526.0375 Press = 1263.3179 +Volume = 10840.2249 +SHAKE stats (type/ave/delta) on step 1310000 + 2 1.09 7.58293e-07 + 4 0.945002 0 + 5 1 6.791e-06 + 6 109.47 0.000593519 +---------------- Step 1310000 ----- CPU = 4370.9939 (sec) ---------------- +TotEng = -3358.5108 KinEng = 645.3641 Temp = 297.9444 +PotEng = -4003.8749 E_bond = 0.2219 E_angle = 3.2818 +E_dihed = 0.5688 E_impro = 0.0000 E_vdwl = 797.3032 +E_coul = 14718.4346 E_long = -19523.6851 Press = 1142.1313 +Volume = 10805.3630 +SHAKE stats (type/ave/delta) on step 1315000 + 2 1.09016 8.899e-08 + 4 0.945135 0 + 5 1.00014 4.84576e-06 + 6 109.47 0.000392312 +---------------- Step 1315000 ----- CPU = 4387.9602 (sec) ---------------- +TotEng = -3389.0775 KinEng = 655.0895 Temp = 302.4343 +PotEng = -4044.1670 E_bond = 0.0556 E_angle = 3.2950 +E_dihed = 1.3327 E_impro = 0.0000 E_vdwl = 785.9210 +E_coul = 14689.7059 E_long = -19524.4772 Press = 202.7210 +Volume = 10894.5020 +SHAKE stats (type/ave/delta) on step 1320000 + 2 1.09 1.97156e-07 + 4 0.945004 0 + 5 1.00001 4.33459e-06 + 6 109.47 0.00035969 +---------------- Step 1320000 ----- CPU = 4405.1330 (sec) ---------------- +TotEng = -3396.5958 KinEng = 628.2032 Temp = 290.0218 +PotEng = -4024.7991 E_bond = 0.0122 E_angle = 1.2455 +E_dihed = 0.1500 E_impro = 0.0000 E_vdwl = 774.2510 +E_coul = 14723.3027 E_long = -19523.7605 Press = -62.1255 +Volume = 10956.6996 +SHAKE stats (type/ave/delta) on step 1325000 + 2 1.08992 3.81649e-07 + 4 0.944934 0 + 5 0.999931 3.95944e-06 + 6 109.47 0.000436194 +---------------- Step 1325000 ----- CPU = 4422.1562 (sec) ---------------- +TotEng = -3409.8751 KinEng = 643.9679 Temp = 297.2998 +PotEng = -4053.8430 E_bond = 0.0654 E_angle = 3.4542 +E_dihed = 1.1140 E_impro = 0.0000 E_vdwl = 798.6754 +E_coul = 14667.4979 E_long = -19524.6498 Press = 600.3952 +Volume = 10828.6717 +SHAKE stats (type/ave/delta) on step 1330000 + 2 1.08987 3.09042e-07 + 4 0.944888 0 + 5 0.999882 5.49447e-06 + 6 109.47 0.000438491 +---------------- Step 1330000 ----- CPU = 4439.0890 (sec) ---------------- +TotEng = -3394.9435 KinEng = 648.6166 Temp = 299.4460 +PotEng = -4043.5601 E_bond = 0.2427 E_angle = 3.8453 +E_dihed = 0.3357 E_impro = 0.0000 E_vdwl = 773.1061 +E_coul = 14704.2935 E_long = -19525.3834 Press = 26.1081 +Volume = 11010.8100 +SHAKE stats (type/ave/delta) on step 1335000 + 2 1.08997 4.35631e-07 + 4 0.944975 0 + 5 0.999975 8.87548e-06 + 6 109.47 0.000752162 +---------------- Step 1335000 ----- CPU = 4455.7106 (sec) ---------------- +TotEng = -3385.1159 KinEng = 662.5788 Temp = 305.8919 +PotEng = -4047.6947 E_bond = 0.0249 E_angle = 1.3358 +E_dihed = 0.1530 E_impro = 0.0000 E_vdwl = 818.4754 +E_coul = 14657.9894 E_long = -19525.6732 Press = 678.5986 +Volume = 11107.9052 +SHAKE stats (type/ave/delta) on step 1340000 + 2 1.09005 3.75217e-07 + 4 0.94504 0 + 5 1.00004 6.70945e-06 + 6 109.47 0.000497285 +---------------- Step 1340000 ----- CPU = 4472.7382 (sec) ---------------- +TotEng = -3373.1718 KinEng = 625.0280 Temp = 288.5559 +PotEng = -3998.1998 E_bond = 0.2068 E_angle = 2.6163 +E_dihed = 0.9711 E_impro = 0.0000 E_vdwl = 732.2858 +E_coul = 14788.5478 E_long = -19522.8277 Press = -781.7386 +Volume = 11092.8430 +SHAKE stats (type/ave/delta) on step 1345000 + 2 1.08994 2.14471e-06 + 4 0.944951 0 + 5 0.99995 1.18852e-05 + 6 109.47 0.000903288 +---------------- Step 1345000 ----- CPU = 4490.2295 (sec) ---------------- +TotEng = -3392.4963 KinEng = 659.8885 Temp = 304.6499 +PotEng = -4052.3848 E_bond = 0.2884 E_angle = 1.7768 +E_dihed = 1.1153 E_impro = 0.0000 E_vdwl = 760.4937 +E_coul = 14708.8691 E_long = -19524.9281 Press = 6.1259 +Volume = 10874.9385 +SHAKE stats (type/ave/delta) on step 1350000 + 2 1.09006 2.14158e-07 + 4 0.945051 0 + 5 1.00006 5.47193e-06 + 6 109.47 0.00048341 +---------------- Step 1350000 ----- CPU = 4508.0957 (sec) ---------------- +TotEng = -3324.3880 KinEng = 676.6744 Temp = 312.3994 +PotEng = -4001.0625 E_bond = 0.3416 E_angle = 3.2621 +E_dihed = 2.0130 E_impro = 0.0000 E_vdwl = 766.6475 +E_coul = 14752.0150 E_long = -19525.3418 Press = 354.7391 +Volume = 10986.8841 +SHAKE stats (type/ave/delta) on step 1355000 + 2 1.09004 5.07508e-07 + 4 0.945033 0 + 5 1.00004 6.68179e-06 + 6 109.47 0.000505901 +---------------- Step 1355000 ----- CPU = 4525.4123 (sec) ---------------- +TotEng = -3425.7828 KinEng = 640.4597 Temp = 295.6802 +PotEng = -4066.2424 E_bond = 0.3771 E_angle = 4.7012 +E_dihed = 0.9286 E_impro = 0.0000 E_vdwl = 784.4393 +E_coul = 14668.4489 E_long = -19525.1375 Press = 60.9959 +Volume = 10914.4476 +SHAKE stats (type/ave/delta) on step 1360000 + 2 1.09005 3.72105e-07 + 4 0.945045 1.55431e-15 + 5 1.00005 4.30472e-06 + 6 109.47 0.000471234 +---------------- Step 1360000 ----- CPU = 4542.7691 (sec) ---------------- +TotEng = -3375.1432 KinEng = 624.2282 Temp = 288.1866 +PotEng = -3999.3714 E_bond = 0.4632 E_angle = 2.4394 +E_dihed = 0.8092 E_impro = 0.0000 E_vdwl = 758.1828 +E_coul = 14762.4586 E_long = -19523.7246 Press = 220.0010 +Volume = 10840.4386 +SHAKE stats (type/ave/delta) on step 1365000 + 2 1.08991 2.48592e-08 + 4 0.944923 0 + 5 0.999919 3.76875e-06 + 6 109.47 0.000368054 +---------------- Step 1365000 ----- CPU = 4559.6532 (sec) ---------------- +TotEng = -3390.0966 KinEng = 638.4445 Temp = 294.7499 +PotEng = -4028.5411 E_bond = 0.2335 E_angle = 2.8228 +E_dihed = 0.2555 E_impro = 0.0000 E_vdwl = 721.5508 +E_coul = 14769.2887 E_long = -19522.6922 Press = -1251.4196 +Volume = 11165.7429 +SHAKE stats (type/ave/delta) on step 1370000 + 2 1.09001 3.39557e-06 + 4 0.945007 0 + 5 1.00001 1.17028e-05 + 6 109.47 0.00117554 +---------------- Step 1370000 ----- CPU = 4576.6546 (sec) ---------------- +TotEng = -3420.6295 KinEng = 642.6974 Temp = 296.7133 +PotEng = -4063.3269 E_bond = 0.6258 E_angle = 2.4262 +E_dihed = 0.7189 E_impro = 0.0000 E_vdwl = 787.6060 +E_coul = 14670.7554 E_long = -19525.4592 Press = -220.2636 +Volume = 10956.9468 +SHAKE stats (type/ave/delta) on step 1375000 + 2 1.08991 3.25416e-06 + 4 0.94492 0 + 5 0.999916 1.20094e-05 + 6 109.47 0.00102788 +---------------- Step 1375000 ----- CPU = 4593.9191 (sec) ---------------- +TotEng = -3400.3885 KinEng = 644.8817 Temp = 297.7217 +PotEng = -4045.2703 E_bond = 0.4451 E_angle = 1.3267 +E_dihed = 0.4456 E_impro = 0.0000 E_vdwl = 779.3241 +E_coul = 14699.0513 E_long = -19525.8630 Press = 301.3961 +Volume = 10749.7449 +SHAKE stats (type/ave/delta) on step 1380000 + 2 1.09 1.64445e-06 + 4 0.944998 0 + 5 0.999999 1.20416e-05 + 6 109.47 0.000889876 +---------------- Step 1380000 ----- CPU = 4609.7559 (sec) ---------------- +TotEng = -3360.1285 KinEng = 663.7787 Temp = 306.4459 +PotEng = -4023.9072 E_bond = 0.3058 E_angle = 3.4502 +E_dihed = 0.5401 E_impro = 0.0000 E_vdwl = 750.9643 +E_coul = 14747.8573 E_long = -19527.0251 Press = -237.7572 +Volume = 10899.9656 +SHAKE stats (type/ave/delta) on step 1385000 + 2 1.09005 3.27207e-07 + 4 0.945041 0 + 5 1.00004 3.92462e-06 + 6 109.47 0.000415633 +---------------- Step 1385000 ----- CPU = 4625.2963 (sec) ---------------- +TotEng = -3416.8812 KinEng = 602.8244 Temp = 278.3052 +PotEng = -4019.7055 E_bond = 1.6254 E_angle = 1.5316 +E_dihed = 0.0645 E_impro = 0.0000 E_vdwl = 831.3295 +E_coul = 14669.5776 E_long = -19523.8341 Press = 1094.1906 +Volume = 10962.7219 +SHAKE stats (type/ave/delta) on step 1390000 + 2 1.08986 5.80596e-07 + 4 0.94488 0 + 5 0.999875 7.85413e-06 + 6 109.47 0.000730982 +---------------- Step 1390000 ----- CPU = 4640.9710 (sec) ---------------- +TotEng = -3400.9652 KinEng = 639.4508 Temp = 295.2145 +PotEng = -4040.4160 E_bond = 1.2215 E_angle = 3.1093 +E_dihed = 0.3841 E_impro = 0.0000 E_vdwl = 762.7342 +E_coul = 14717.1042 E_long = -19524.9693 Press = 62.5977 +Volume = 10880.8133 +SHAKE stats (type/ave/delta) on step 1395000 + 2 1.08996 2.7506e-06 + 4 0.944966 0 + 5 0.999965 8.41156e-06 + 6 109.47 0.00094845 +---------------- Step 1395000 ----- CPU = 4656.5670 (sec) ---------------- +TotEng = -3325.4631 KinEng = 657.2473 Temp = 303.4305 +PotEng = -3982.7104 E_bond = 1.6928 E_angle = 3.5340 +E_dihed = 0.3853 E_impro = 0.0000 E_vdwl = 724.0868 +E_coul = 14812.2621 E_long = -19524.6715 Press = -474.9155 +Volume = 11013.1475 +SHAKE stats (type/ave/delta) on step 1400000 + 2 1.09001 5.2214e-06 + 4 0.945012 0 + 5 1.00001 1.04497e-05 + 6 109.47 0.00107383 +---------------- Step 1400000 ----- CPU = 4672.3936 (sec) ---------------- +TotEng = -3355.3051 KinEng = 633.0816 Temp = 292.2740 +PotEng = -3988.3867 E_bond = 1.2555 E_angle = 4.3261 +E_dihed = 0.3512 E_impro = 0.0000 E_vdwl = 726.6919 +E_coul = 14803.6033 E_long = -19524.6148 Press = -612.5750 +Volume = 11106.4078 +SHAKE stats (type/ave/delta) on step 1405000 + 2 1.09008 1.11108e-06 + 4 0.945073 0 + 5 1.00008 4.61028e-06 + 6 109.47 0.00049374 +---------------- Step 1405000 ----- CPU = 4689.8652 (sec) ---------------- +TotEng = -3422.5056 KinEng = 643.9113 Temp = 297.2737 +PotEng = -4066.4170 E_bond = 0.1601 E_angle = 3.4045 +E_dihed = 0.1044 E_impro = 0.0000 E_vdwl = 736.4199 +E_coul = 14718.8020 E_long = -19525.3079 Press = -854.2788 +Volume = 10939.7927 +SHAKE stats (type/ave/delta) on step 1410000 + 2 1.09002 1.23548e-06 + 4 0.945019 0 + 5 1.00002 1.26958e-05 + 6 109.47 0.0010397 +---------------- Step 1410000 ----- CPU = 4706.8642 (sec) ---------------- +TotEng = -3378.0358 KinEng = 648.1587 Temp = 299.2346 +PotEng = -4026.1945 E_bond = 0.2518 E_angle = 2.6359 +E_dihed = 0.4034 E_impro = 0.0000 E_vdwl = 761.3072 +E_coul = 14732.4942 E_long = -19523.2871 Press = -58.7040 +Volume = 11074.1753 +SHAKE stats (type/ave/delta) on step 1415000 + 2 1.09001 1.0039e-07 + 4 0.945012 0 + 5 1.00001 3.46393e-06 + 6 109.47 0.000358513 +---------------- Step 1415000 ----- CPU = 4723.9790 (sec) ---------------- +TotEng = -3333.4819 KinEng = 646.8765 Temp = 298.6427 +PotEng = -3980.3585 E_bond = 0.5555 E_angle = 5.2926 +E_dihed = 0.2285 E_impro = 0.0000 E_vdwl = 715.5711 +E_coul = 14822.6289 E_long = -19524.6350 Press = -538.5154 +Volume = 11019.4324 +SHAKE stats (type/ave/delta) on step 1420000 + 2 1.08997 7.05015e-07 + 4 0.944972 0 + 5 0.999973 6.21325e-06 + 6 109.47 0.000660283 +---------------- Step 1420000 ----- CPU = 4741.0269 (sec) ---------------- +TotEng = -3358.3918 KinEng = 659.5778 Temp = 304.5065 +PotEng = -4017.9696 E_bond = 0.2407 E_angle = 2.5964 +E_dihed = 1.1375 E_impro = 0.0000 E_vdwl = 782.2809 +E_coul = 14720.6495 E_long = -19524.8746 Press = 272.4834 +Volume = 11037.5752 +SHAKE stats (type/ave/delta) on step 1425000 + 2 1.08995 6.38143e-07 + 4 0.944958 0 + 5 0.999956 5.00387e-06 + 6 109.47 0.000499962 +---------------- Step 1425000 ----- CPU = 4758.1682 (sec) ---------------- +TotEng = -3406.0673 KinEng = 645.6609 Temp = 298.0815 +PotEng = -4051.7282 E_bond = 0.5005 E_angle = 2.9465 +E_dihed = 0.4885 E_impro = 0.0000 E_vdwl = 729.5201 +E_coul = 14743.1067 E_long = -19528.2907 Press = -766.9328 +Volume = 10991.5170 +SHAKE stats (type/ave/delta) on step 1430000 + 2 1.08987 7.59711e-07 + 4 0.944884 0 + 5 0.999878 4.12993e-06 + 6 109.47 0.000463537 +---------------- Step 1430000 ----- CPU = 4775.4867 (sec) ---------------- +TotEng = -3351.8676 KinEng = 638.8127 Temp = 294.9199 +PotEng = -3990.6803 E_bond = 0.9694 E_angle = 3.9983 +E_dihed = 0.2716 E_impro = 0.0000 E_vdwl = 781.0625 +E_coul = 14748.5703 E_long = -19525.5524 Press = 297.6394 +Volume = 10970.7291 +SHAKE stats (type/ave/delta) on step 1435000 + 2 1.0901 1.17232e-06 + 4 0.945089 0 + 5 1.00009 1.34612e-05 + 6 109.47 0.00080659 +---------------- Step 1435000 ----- CPU = 4792.7192 (sec) ---------------- +TotEng = -3343.9711 KinEng = 654.7056 Temp = 302.2571 +PotEng = -3998.6767 E_bond = 1.0140 E_angle = 2.6343 +E_dihed = 0.1458 E_impro = 0.0000 E_vdwl = 749.6446 +E_coul = 14770.7628 E_long = -19522.8781 Press = 43.9784 +Volume = 10848.3888 +SHAKE stats (type/ave/delta) on step 1440000 + 2 1.08982 1.6854e-07 + 4 0.94484 0 + 5 0.999832 3.832e-06 + 6 109.47 0.000392185 +---------------- Step 1440000 ----- CPU = 4809.3135 (sec) ---------------- +TotEng = -3356.4094 KinEng = 639.3754 Temp = 295.1796 +PotEng = -3995.7848 E_bond = 0.1284 E_angle = 3.5266 +E_dihed = 0.5434 E_impro = 0.0000 E_vdwl = 732.4788 +E_coul = 14791.4299 E_long = -19523.8918 Press = -153.4761 +Volume = 10789.1322 +SHAKE stats (type/ave/delta) on step 1445000 + 2 1.08994 3.70833e-07 + 4 0.944946 0 + 5 0.999943 7.09523e-06 + 6 109.47 0.000526918 +---------------- Step 1445000 ----- CPU = 4825.8692 (sec) ---------------- +TotEng = -3367.0791 KinEng = 648.3472 Temp = 299.3216 +PotEng = -4015.4263 E_bond = 0.6333 E_angle = 3.2564 +E_dihed = 1.3244 E_impro = 0.0000 E_vdwl = 722.2539 +E_coul = 14779.4334 E_long = -19522.3278 Press = -876.1929 +Volume = 11113.4120 +SHAKE stats (type/ave/delta) on step 1450000 + 2 1.08996 1.60063e-06 + 4 0.944962 0 + 5 0.99996 7.41796e-06 + 6 109.47 0.000838327 +---------------- Step 1450000 ----- CPU = 4842.7497 (sec) ---------------- +TotEng = -3370.6409 KinEng = 643.4919 Temp = 297.0801 +PotEng = -4014.1328 E_bond = 0.0895 E_angle = 3.0994 +E_dihed = 0.1034 E_impro = 0.0000 E_vdwl = 729.4593 +E_coul = 14774.6392 E_long = -19521.5235 Press = -534.9700 +Volume = 10963.6543 +SHAKE stats (type/ave/delta) on step 1455000 + 2 1.09003 6.07673e-07 + 4 0.945022 0 + 5 1.00002 4.25384e-06 + 6 109.47 0.000435197 +---------------- Step 1455000 ----- CPU = 4859.8795 (sec) ---------------- +TotEng = -3394.6525 KinEng = 621.7449 Temp = 287.0402 +PotEng = -4016.3974 E_bond = 0.0068 E_angle = 5.1685 +E_dihed = 0.5590 E_impro = 0.0000 E_vdwl = 732.1989 +E_coul = 14768.1469 E_long = -19522.4774 Press = -478.4633 +Volume = 10765.8624 +SHAKE stats (type/ave/delta) on step 1460000 + 2 1.09007 8.1327e-07 + 4 0.945058 0 + 5 1.00006 7.61415e-06 + 6 109.47 0.000721817 +---------------- Step 1460000 ----- CPU = 4877.4114 (sec) ---------------- +TotEng = -3322.4101 KinEng = 649.3925 Temp = 299.8042 +PotEng = -3971.8026 E_bond = 1.4254 E_angle = 3.5418 +E_dihed = 2.6750 E_impro = 0.0000 E_vdwl = 770.3438 +E_coul = 14773.3526 E_long = -19523.1412 Press = 170.8126 +Volume = 11005.0495 +SHAKE stats (type/ave/delta) on step 1465000 + 2 1.08992 2.04409e-06 + 4 0.944927 0 + 5 0.999923 7.86999e-06 + 6 109.47 0.000684125 +---------------- Step 1465000 ----- CPU = 4894.9333 (sec) ---------------- +TotEng = -3383.6505 KinEng = 651.3009 Temp = 300.6853 +PotEng = -4034.9514 E_bond = 1.1030 E_angle = 2.6562 +E_dihed = 0.5246 E_impro = 0.0000 E_vdwl = 779.2603 +E_coul = 14707.3314 E_long = -19525.8269 Press = -401.1807 +Volume = 11350.9546 +SHAKE stats (type/ave/delta) on step 1470000 + 2 1.09004 6.57081e-06 + 4 0.94504 0 + 5 1.00004 1.06818e-05 + 6 109.47 0.00106398 +---------------- Step 1470000 ----- CPU = 4912.4527 (sec) ---------------- +TotEng = -3409.3201 KinEng = 641.9119 Temp = 296.3506 +PotEng = -4051.2320 E_bond = 0.3859 E_angle = 3.3893 +E_dihed = 1.1550 E_impro = 0.0000 E_vdwl = 891.3808 +E_coul = 14577.0992 E_long = -19524.6421 Press = 2251.9562 +Volume = 10886.4966 +SHAKE stats (type/ave/delta) on step 1475000 + 2 1.09007 5.28975e-07 + 4 0.94506 0 + 5 1.00006 4.6822e-06 + 6 109.47 0.000421643 +---------------- Step 1475000 ----- CPU = 4929.1049 (sec) ---------------- +TotEng = -3417.9800 KinEng = 664.4582 Temp = 306.7596 +PotEng = -4082.4383 E_bond = 0.2469 E_angle = 3.4858 +E_dihed = 0.7325 E_impro = 0.0000 E_vdwl = 840.8882 +E_coul = 14596.3463 E_long = -19524.1380 Press = 1110.7463 +Volume = 10917.1388 +SHAKE stats (type/ave/delta) on step 1480000 + 2 1.0899 1.90139e-06 + 4 0.944909 0 + 5 0.999905 6.85708e-06 + 6 109.47 0.000838556 +---------------- Step 1480000 ----- CPU = 4946.3153 (sec) ---------------- +TotEng = -3328.3104 KinEng = 645.4105 Temp = 297.9658 +PotEng = -3973.7209 E_bond = 0.2146 E_angle = 3.2115 +E_dihed = 0.5849 E_impro = 0.0000 E_vdwl = 742.5106 +E_coul = 14804.8241 E_long = -19525.0667 Press = -328.8295 +Volume = 11122.1281 +SHAKE stats (type/ave/delta) on step 1485000 + 2 1.09003 5.67258e-07 + 4 0.945027 0 + 5 1.00003 4.49688e-06 + 6 109.47 0.000532913 +---------------- Step 1485000 ----- CPU = 4963.3290 (sec) ---------------- +TotEng = -3358.6464 KinEng = 629.9149 Temp = 290.8120 +PotEng = -3988.5613 E_bond = 1.3622 E_angle = 2.1331 +E_dihed = 0.8202 E_impro = 0.0000 E_vdwl = 774.3207 +E_coul = 14755.3133 E_long = -19522.5108 Press = 184.2674 +Volume = 11081.4422 +SHAKE stats (type/ave/delta) on step 1490000 + 2 1.08996 2.14808e-07 + 4 0.944967 0 + 5 0.999965 4.85675e-06 + 6 109.47 0.000388127 +---------------- Step 1490000 ----- CPU = 4980.1804 (sec) ---------------- +TotEng = -3398.9504 KinEng = 628.7239 Temp = 290.2622 +PotEng = -4027.6743 E_bond = 0.2037 E_angle = 2.8282 +E_dihed = 0.5355 E_impro = 0.0000 E_vdwl = 809.1112 +E_coul = 14684.4880 E_long = -19524.8409 Press = 873.4826 +Volume = 10840.9518 +SHAKE stats (type/ave/delta) on step 1495000 + 2 1.08996 3.77026e-06 + 4 0.944967 0 + 5 0.999965 1.0221e-05 + 6 109.47 0.000772567 +---------------- Step 1495000 ----- CPU = 4997.6246 (sec) ---------------- +TotEng = -3384.3494 KinEng = 645.1340 Temp = 297.8382 +PotEng = -4029.4834 E_bond = 0.1352 E_angle = 2.6831 +E_dihed = 1.4816 E_impro = 0.0000 E_vdwl = 791.6757 +E_coul = 14696.6109 E_long = -19522.0698 Press = 854.4324 +Volume = 10806.8129 +SHAKE stats (type/ave/delta) on step 1500000 + 2 1.09001 7.17839e-07 + 4 0.945011 0 + 5 1.00001 5.23802e-06 + 6 109.47 0.000464499 +---------------- Step 1500000 ----- CPU = 5015.1390 (sec) ---------------- +TotEng = -3354.9389 KinEng = 653.9768 Temp = 301.9206 +PotEng = -4008.9157 E_bond = 0.1131 E_angle = 2.3140 +E_dihed = 0.5214 E_impro = 0.0000 E_vdwl = 738.7784 +E_coul = 14774.4640 E_long = -19525.1066 Press = -605.0313 +Volume = 10986.4398 +SHAKE stats (type/ave/delta) on step 1505000 + 2 1.08989 6.13691e-07 + 4 0.944903 0 + 5 0.999898 5.42653e-06 + 6 109.47 0.000486626 +---------------- Step 1505000 ----- CPU = 5030.5307 (sec) ---------------- +TotEng = -3376.4626 KinEng = 661.3113 Temp = 305.3067 +PotEng = -4037.7738 E_bond = 0.0926 E_angle = 4.9349 +E_dihed = 0.1225 E_impro = 0.0000 E_vdwl = 791.9490 +E_coul = 14686.9486 E_long = -19521.8215 Press = 415.0097 +Volume = 10931.1483 +SHAKE stats (type/ave/delta) on step 1510000 + 2 1.09005 2.41174e-06 + 4 0.94504 0 + 5 1.00004 6.30675e-06 + 6 109.47 0.000525542 +---------------- Step 1510000 ----- CPU = 5045.7703 (sec) ---------------- +TotEng = -3320.7255 KinEng = 684.8487 Temp = 316.1732 +PotEng = -4005.5743 E_bond = 1.0861 E_angle = 1.9223 +E_dihed = 0.2186 E_impro = 0.0000 E_vdwl = 749.3604 +E_coul = 14764.6445 E_long = -19522.8061 Press = -82.9078 +Volume = 11038.7165 +SHAKE stats (type/ave/delta) on step 1515000 + 2 1.09005 1.38196e-06 + 4 0.945039 0 + 5 1.00004 7.77411e-06 + 6 109.47 0.000540192 +---------------- Step 1515000 ----- CPU = 5061.8964 (sec) ---------------- +TotEng = -3402.3280 KinEng = 651.6939 Temp = 300.8667 +PotEng = -4054.0219 E_bond = 0.2350 E_angle = 1.5727 +E_dihed = 0.6144 E_impro = 0.0000 E_vdwl = 788.5099 +E_coul = 14679.8745 E_long = -19524.8283 Press = 124.0795 +Volume = 10954.2189 +SHAKE stats (type/ave/delta) on step 1520000 + 2 1.08997 5.66371e-07 + 4 0.944977 0 + 5 0.999977 4.66791e-06 + 6 109.47 0.000370612 +---------------- Step 1520000 ----- CPU = 5077.1699 (sec) ---------------- +TotEng = -3401.7087 KinEng = 645.0606 Temp = 297.8043 +PotEng = -4046.7693 E_bond = 0.3374 E_angle = 2.8250 +E_dihed = 1.8324 E_impro = 0.0000 E_vdwl = 795.0103 +E_coul = 14678.0168 E_long = -19524.7912 Press = 336.6639 +Volume = 10869.9169 +SHAKE stats (type/ave/delta) on step 1525000 + 2 1.09003 1.26308e-06 + 4 0.945024 0 + 5 1.00003 5.18518e-06 + 6 109.47 0.000540009 +---------------- Step 1525000 ----- CPU = 5092.9874 (sec) ---------------- +TotEng = -3421.8516 KinEng = 654.2415 Temp = 302.0428 +PotEng = -4076.0930 E_bond = 0.0209 E_angle = 4.0290 +E_dihed = 0.4488 E_impro = 0.0000 E_vdwl = 755.7335 +E_coul = 14688.8657 E_long = -19525.1910 Press = -495.9556 +Volume = 10961.4870 +SHAKE stats (type/ave/delta) on step 1530000 + 2 1.09007 9.72533e-07 + 4 0.945057 0 + 5 1.00006 4.77516e-06 + 6 109.47 0.000382315 +---------------- Step 1530000 ----- CPU = 5110.2249 (sec) ---------------- +TotEng = -3376.6633 KinEng = 629.6397 Temp = 290.6849 +PotEng = -4006.3030 E_bond = 0.0515 E_angle = 5.0323 +E_dihed = 0.3560 E_impro = 0.0000 E_vdwl = 707.4266 +E_coul = 14806.1543 E_long = -19525.3237 Press = -1186.0165 +Volume = 11026.4307 +SHAKE stats (type/ave/delta) on step 1535000 + 2 1.09002 1.25252e-06 + 4 0.945013 0 + 5 1.00001 7.85404e-06 + 6 109.47 0.00057546 +---------------- Step 1535000 ----- CPU = 5127.7885 (sec) ---------------- +TotEng = -3351.5775 KinEng = 644.1015 Temp = 297.3615 +PotEng = -3995.6790 E_bond = 1.6708 E_angle = 4.2816 +E_dihed = 0.4525 E_impro = 0.0000 E_vdwl = 763.4264 +E_coul = 14758.6350 E_long = -19524.1454 Press = 118.9556 +Volume = 10936.6528 +SHAKE stats (type/ave/delta) on step 1540000 + 2 1.09002 4.15956e-06 + 4 0.945018 0 + 5 1.00002 1.40853e-05 + 6 109.47 0.00109654 +---------------- Step 1540000 ----- CPU = 5145.3100 (sec) ---------------- +TotEng = -3362.9998 KinEng = 647.7585 Temp = 299.0498 +PotEng = -4010.7583 E_bond = 1.3513 E_angle = 4.8792 +E_dihed = 0.1237 E_impro = 0.0000 E_vdwl = 734.0644 +E_coul = 14774.5022 E_long = -19525.6790 Press = -702.2453 +Volume = 11021.0540 +SHAKE stats (type/ave/delta) on step 1545000 + 2 1.09006 8.32345e-07 + 4 0.945049 0 + 5 1.00005 9.0999e-06 + 6 109.47 0.000720017 +---------------- Step 1545000 ----- CPU = 5162.5978 (sec) ---------------- +TotEng = -3358.7932 KinEng = 642.7904 Temp = 296.7562 +PotEng = -4001.5836 E_bond = 0.1292 E_angle = 3.7927 +E_dihed = 1.1797 E_impro = 0.0000 E_vdwl = 747.0911 +E_coul = 14770.9703 E_long = -19524.7466 Press = -329.3249 +Volume = 11005.0271 +SHAKE stats (type/ave/delta) on step 1550000 + 2 1.08997 1.46462e-06 + 4 0.944978 0 + 5 0.999977 6.4033e-06 + 6 109.47 0.00048735 +---------------- Step 1550000 ----- CPU = 5179.2508 (sec) ---------------- +TotEng = -3390.3277 KinEng = 642.5095 Temp = 296.6265 +PotEng = -4032.8372 E_bond = 1.2013 E_angle = 4.8178 +E_dihed = 0.2874 E_impro = 0.0000 E_vdwl = 761.1726 +E_coul = 14722.8741 E_long = -19523.1905 Press = -507.4685 +Volume = 11036.6356 +SHAKE stats (type/ave/delta) on step 1555000 + 2 1.09006 1.78344e-06 + 4 0.945055 0 + 5 1.00006 4.25633e-06 + 6 109.47 0.00043191 +---------------- Step 1555000 ----- CPU = 5196.0466 (sec) ---------------- +TotEng = -3395.4467 KinEng = 621.3050 Temp = 286.8371 +PotEng = -4016.7516 E_bond = 0.9199 E_angle = 2.6828 +E_dihed = 1.2469 E_impro = 0.0000 E_vdwl = 742.6933 +E_coul = 14759.3219 E_long = -19523.6164 Press = -971.5174 +Volume = 11215.2933 +SHAKE stats (type/ave/delta) on step 1560000 + 2 1.08994 1.95625e-07 + 4 0.94495 0 + 5 0.999948 3.76449e-06 + 6 109.47 0.000373303 +---------------- Step 1560000 ----- CPU = 5213.2564 (sec) ---------------- +TotEng = -3327.2408 KinEng = 657.6504 Temp = 303.6166 +PotEng = -3984.8913 E_bond = 0.6571 E_angle = 3.1630 +E_dihed = 0.0604 E_impro = 0.0000 E_vdwl = 731.5552 +E_coul = 14801.2480 E_long = -19521.5750 Press = -336.8712 +Volume = 10893.1580 +SHAKE stats (type/ave/delta) on step 1565000 + 2 1.08992 1.02256e-06 + 4 0.944927 0 + 5 0.999924 6.46064e-06 + 6 109.47 0.000469483 +---------------- Step 1565000 ----- CPU = 5230.3215 (sec) ---------------- +TotEng = -3367.1144 KinEng = 636.5265 Temp = 293.8644 +PotEng = -4003.6409 E_bond = 0.3875 E_angle = 5.3327 +E_dihed = 0.3803 E_impro = 0.0000 E_vdwl = 742.9999 +E_coul = 14771.3037 E_long = -19524.0451 Press = -565.0110 +Volume = 11027.9969 +SHAKE stats (type/ave/delta) on step 1570000 + 2 1.09002 1.08166e-06 + 4 0.94502 0 + 5 1.00002 4.38946e-06 + 6 109.47 0.000485266 +---------------- Step 1570000 ----- CPU = 5247.4672 (sec) ---------------- +TotEng = -3410.5421 KinEng = 627.3087 Temp = 289.6088 +PotEng = -4037.8507 E_bond = 0.1267 E_angle = 4.8651 +E_dihed = 0.1034 E_impro = 0.0000 E_vdwl = 779.1905 +E_coul = 14702.9025 E_long = -19525.0390 Press = -139.6470 +Volume = 11128.1196 +SHAKE stats (type/ave/delta) on step 1575000 + 2 1.0899 3.86243e-06 + 4 0.944915 0 + 5 0.999911 1.28388e-05 + 6 109.47 0.00127571 +---------------- Step 1575000 ----- CPU = 5264.1579 (sec) ---------------- +TotEng = -3356.0114 KinEng = 657.2858 Temp = 303.4483 +PotEng = -4013.2972 E_bond = 0.9993 E_angle = 7.2813 +E_dihed = 0.4740 E_impro = 0.0000 E_vdwl = 771.8218 +E_coul = 14731.1985 E_long = -19525.0722 Press = 13.1923 +Volume = 10984.9691 +SHAKE stats (type/ave/delta) on step 1580000 + 2 1.09008 5.02859e-06 + 4 0.945067 0 + 5 1.00007 8.28088e-06 + 6 109.47 0.00089793 +---------------- Step 1580000 ----- CPU = 5280.9832 (sec) ---------------- +TotEng = -3374.9198 KinEng = 676.7103 Temp = 312.4160 +PotEng = -4051.6301 E_bond = 0.4261 E_angle = 3.0241 +E_dihed = 0.1661 E_impro = 0.0000 E_vdwl = 786.1752 +E_coul = 14682.1335 E_long = -19523.5551 Press = 428.2540 +Volume = 10844.2728 +SHAKE stats (type/ave/delta) on step 1585000 + 2 1.08997 6.91658e-07 + 4 0.944973 0 + 5 0.999972 4.60701e-06 + 6 109.47 0.00042018 +---------------- Step 1585000 ----- CPU = 5297.6672 (sec) ---------------- +TotEng = -3438.4227 KinEng = 604.1295 Temp = 278.9077 +PotEng = -4042.5523 E_bond = 0.7282 E_angle = 5.5581 +E_dihed = 0.3942 E_impro = 0.0000 E_vdwl = 783.2172 +E_coul = 14694.3293 E_long = -19526.7792 Press = 189.9635 +Volume = 11008.9009 +SHAKE stats (type/ave/delta) on step 1590000 + 2 1.09 1.26722e-06 + 4 0.944998 0 + 5 1 6.19527e-06 + 6 109.47 0.000535618 +---------------- Step 1590000 ----- CPU = 5314.5909 (sec) ---------------- +TotEng = -3354.7031 KinEng = 659.6526 Temp = 304.5410 +PotEng = -4014.3558 E_bond = 2.8379 E_angle = 2.2071 +E_dihed = 1.3174 E_impro = 0.0000 E_vdwl = 727.2415 +E_coul = 14773.8838 E_long = -19521.8435 Press = -947.4741 +Volume = 10922.5718 +SHAKE stats (type/ave/delta) on step 1595000 + 2 1.08995 3.42026e-06 + 4 0.944959 0 + 5 0.999958 1.1182e-05 + 6 109.47 0.000860275 +---------------- Step 1595000 ----- CPU = 5331.3676 (sec) ---------------- +TotEng = -3327.2330 KinEng = 658.7800 Temp = 304.1381 +PotEng = -3986.0130 E_bond = 0.7375 E_angle = 2.6507 +E_dihed = 0.8789 E_impro = 0.0000 E_vdwl = 823.8210 +E_coul = 14708.0463 E_long = -19522.1474 Press = 1457.8609 +Volume = 10945.2068 +SHAKE stats (type/ave/delta) on step 1600000 + 2 1.08991 1.8865e-06 + 4 0.94492 0 + 5 0.999915 6.50887e-06 + 6 109.47 0.00063513 +---------------- Step 1600000 ----- CPU = 5348.0988 (sec) ---------------- +TotEng = -3362.1059 KinEng = 673.2056 Temp = 310.7980 +PotEng = -4035.3115 E_bond = 0.1115 E_angle = 3.8411 +E_dihed = 0.1050 E_impro = 0.0000 E_vdwl = 794.3375 +E_coul = 14691.7779 E_long = -19525.4844 Press = 495.0824 +Volume = 10923.2005 +SHAKE stats (type/ave/delta) on step 1605000 + 2 1.09005 5.46794e-07 + 4 0.945043 0 + 5 1.00005 4.90595e-06 + 6 109.47 0.000388475 +---------------- Step 1605000 ----- CPU = 5364.9978 (sec) ---------------- +TotEng = -3406.6300 KinEng = 639.0330 Temp = 295.0215 +PotEng = -4045.6630 E_bond = 0.1907 E_angle = 4.5961 +E_dihed = 1.0320 E_impro = 0.0000 E_vdwl = 741.8368 +E_coul = 14733.1465 E_long = -19526.4650 Press = -529.2644 +Volume = 10882.1168 +SHAKE stats (type/ave/delta) on step 1610000 + 2 1.09005 3.72901e-06 + 4 0.945042 0 + 5 1.00005 1.15808e-05 + 6 109.47 0.000931188 +---------------- Step 1610000 ----- CPU = 5382.0213 (sec) ---------------- +TotEng = -3405.9099 KinEng = 616.4286 Temp = 284.5858 +PotEng = -4022.3385 E_bond = 0.3821 E_angle = 4.0264 +E_dihed = 1.6349 E_impro = 0.0000 E_vdwl = 791.8577 +E_coul = 14701.9812 E_long = -19522.2209 Press = 348.2936 +Volume = 10892.0781 +SHAKE stats (type/ave/delta) on step 1615000 + 2 1.09001 1.61704e-06 + 4 0.945007 0 + 5 1.00001 5.62452e-06 + 6 109.47 0.000568752 +---------------- Step 1615000 ----- CPU = 5399.0111 (sec) ---------------- +TotEng = -3401.2975 KinEng = 657.9103 Temp = 303.7366 +PotEng = -4059.2078 E_bond = 0.0741 E_angle = 4.5455 +E_dihed = 0.3989 E_impro = 0.0000 E_vdwl = 794.3534 +E_coul = 14666.3894 E_long = -19524.9692 Press = 571.2813 +Volume = 10740.1173 +SHAKE stats (type/ave/delta) on step 1620000 + 2 1.09 3.03691e-06 + 4 0.945002 0 + 5 1 1.26312e-05 + 6 109.47 0.00124639 +---------------- Step 1620000 ----- CPU = 5416.4374 (sec) ---------------- +TotEng = -3369.7575 KinEng = 695.7876 Temp = 321.2234 +PotEng = -4065.5451 E_bond = 1.7240 E_angle = 4.7917 +E_dihed = 0.2685 E_impro = 0.0000 E_vdwl = 752.0584 +E_coul = 14700.4363 E_long = -19524.8240 Press = -1060.8924 +Volume = 11093.0289 +SHAKE stats (type/ave/delta) on step 1625000 + 2 1.08985 4.99466e-06 + 4 0.944869 1.22125e-15 + 5 0.999862 1.45381e-05 + 6 109.47 0.000809203 +---------------- Step 1625000 ----- CPU = 5433.4899 (sec) ---------------- +TotEng = -3413.6027 KinEng = 626.7130 Temp = 289.3338 +PotEng = -4040.3158 E_bond = 0.2648 E_angle = 4.7642 +E_dihed = 0.3478 E_impro = 0.0000 E_vdwl = 744.7488 +E_coul = 14734.5030 E_long = -19524.9443 Press = -1012.4206 +Volume = 11181.7867 +SHAKE stats (type/ave/delta) on step 1630000 + 2 1.08994 1.68281e-06 + 4 0.944945 0 + 5 0.999942 7.1687e-06 + 6 109.47 0.000926689 +---------------- Step 1630000 ----- CPU = 5449.1240 (sec) ---------------- +TotEng = -3287.0658 KinEng = 685.0932 Temp = 316.2861 +PotEng = -3972.1590 E_bond = 0.1992 E_angle = 8.9252 +E_dihed = 0.7381 E_impro = 0.0000 E_vdwl = 802.6962 +E_coul = 14736.7765 E_long = -19521.4942 Press = 1482.5276 +Volume = 10690.8868 +SHAKE stats (type/ave/delta) on step 1635000 + 2 1.08998 2.88605e-06 + 4 0.944979 0 + 5 0.999978 4.5159e-06 + 6 109.47 0.000558727 +---------------- Step 1635000 ----- CPU = 5465.3832 (sec) ---------------- +TotEng = -3322.8791 KinEng = 671.9104 Temp = 310.2000 +PotEng = -3994.7894 E_bond = 0.3908 E_angle = 4.9589 +E_dihed = 0.4384 E_impro = 0.0000 E_vdwl = 712.1860 +E_coul = 14809.4508 E_long = -19522.2143 Press = -798.0595 +Volume = 10999.6759 +SHAKE stats (type/ave/delta) on step 1640000 + 2 1.09 5.77212e-07 + 4 0.944996 0 + 5 0.999997 5.22214e-06 + 6 109.47 0.000497304 +---------------- Step 1640000 ----- CPU = 5480.3670 (sec) ---------------- +TotEng = -3299.2479 KinEng = 652.7235 Temp = 301.3420 +PotEng = -3951.9714 E_bond = 0.7562 E_angle = 3.7898 +E_dihed = 1.2925 E_impro = 0.0000 E_vdwl = 763.9819 +E_coul = 14803.3547 E_long = -19525.1465 Press = 485.9821 +Volume = 10969.8067 +SHAKE stats (type/ave/delta) on step 1645000 + 2 1.08991 7.17793e-07 + 4 0.944925 0 + 5 0.999922 7.21113e-06 + 6 109.47 0.000772455 +---------------- Step 1645000 ----- CPU = 5495.4095 (sec) ---------------- +TotEng = -3323.4680 KinEng = 654.8769 Temp = 302.3362 +PotEng = -3978.3448 E_bond = 0.7367 E_angle = 3.5639 +E_dihed = 2.3282 E_impro = 0.0000 E_vdwl = 793.6189 +E_coul = 14743.5798 E_long = -19522.1723 Press = 792.5543 +Volume = 10988.5216 +SHAKE stats (type/ave/delta) on step 1650000 + 2 1.09009 3.69384e-06 + 4 0.945073 0 + 5 1.00009 1.60627e-05 + 6 109.47 0.00133265 +---------------- Step 1650000 ----- CPU = 5510.6825 (sec) ---------------- +TotEng = -3416.3779 KinEng = 629.8822 Temp = 290.7969 +PotEng = -4046.2601 E_bond = 0.4683 E_angle = 5.4620 +E_dihed = 0.4284 E_impro = 0.0000 E_vdwl = 799.0424 +E_coul = 14672.5595 E_long = -19524.2208 Press = 476.2828 +Volume = 11001.1424 +SHAKE stats (type/ave/delta) on step 1655000 + 2 1.09003 2.81705e-07 + 4 0.94503 0 + 5 1.00003 3.97376e-06 + 6 109.47 0.000372311 +---------------- Step 1655000 ----- CPU = 5527.3239 (sec) ---------------- +TotEng = -3389.5788 KinEng = 651.5151 Temp = 300.7841 +PotEng = -4041.0939 E_bond = 0.0512 E_angle = 4.4774 +E_dihed = 1.9088 E_impro = 0.0000 E_vdwl = 735.8188 +E_coul = 14741.2035 E_long = -19524.5535 Press = -887.0044 +Volume = 11164.7355 +SHAKE stats (type/ave/delta) on step 1660000 + 2 1.08999 1.89659e-06 + 4 0.944987 0 + 5 0.999987 5.04935e-06 + 6 109.47 0.000502659 +---------------- Step 1660000 ----- CPU = 5544.0032 (sec) ---------------- +TotEng = -3351.3195 KinEng = 647.5234 Temp = 298.9413 +PotEng = -3998.8429 E_bond = 0.6466 E_angle = 3.1254 +E_dihed = 0.3944 E_impro = 0.0000 E_vdwl = 771.0963 +E_coul = 14753.1961 E_long = -19527.3015 Press = 108.0568 +Volume = 11175.5936 +SHAKE stats (type/ave/delta) on step 1665000 + 2 1.09004 6.92594e-07 + 4 0.945032 0 + 5 1.00003 4.61998e-06 + 6 109.47 0.000430491 +---------------- Step 1665000 ----- CPU = 5560.8003 (sec) ---------------- +TotEng = -3391.0318 KinEng = 670.3714 Temp = 309.4895 +PotEng = -4061.4032 E_bond = 0.1540 E_angle = 4.0766 +E_dihed = 2.1187 E_impro = 0.0000 E_vdwl = 786.2917 +E_coul = 14671.2437 E_long = -19525.2879 Press = 282.1795 +Volume = 10853.4253 +SHAKE stats (type/ave/delta) on step 1670000 + 2 1.08994 2.264e-06 + 4 0.944948 0 + 5 0.999945 7.9858e-06 + 6 109.47 0.000803941 +---------------- Step 1670000 ----- CPU = 5578.0717 (sec) ---------------- +TotEng = -3373.4750 KinEng = 643.8760 Temp = 297.2574 +PotEng = -4017.3511 E_bond = 1.6373 E_angle = 3.6387 +E_dihed = 1.5747 E_impro = 0.0000 E_vdwl = 718.7472 +E_coul = 14779.1276 E_long = -19522.0766 Press = -760.7455 +Volume = 11040.5400 +SHAKE stats (type/ave/delta) on step 1675000 + 2 1.08992 3.14603e-06 + 4 0.944935 0 + 5 0.999931 7.92925e-06 + 6 109.47 0.000980641 +---------------- Step 1675000 ----- CPU = 5595.2769 (sec) ---------------- +TotEng = -3351.7084 KinEng = 662.9804 Temp = 306.0773 +PotEng = -4014.6887 E_bond = 0.3881 E_angle = 6.1973 +E_dihed = 0.1200 E_impro = 0.0000 E_vdwl = 740.9644 +E_coul = 14764.5034 E_long = -19526.8620 Press = -927.9136 +Volume = 11360.0837 +SHAKE stats (type/ave/delta) on step 1680000 + 2 1.0899 8.03754e-06 + 4 0.944921 0 + 5 0.999909 1.49938e-05 + 6 109.47 0.00150115 +---------------- Step 1680000 ----- CPU = 5612.5109 (sec) ---------------- +TotEng = -3364.9295 KinEng = 673.3305 Temp = 310.8556 +PotEng = -4038.2599 E_bond = 0.4440 E_angle = 4.7299 +E_dihed = 0.4461 E_impro = 0.0000 E_vdwl = 776.9534 +E_coul = 14706.5830 E_long = -19527.4162 Press = 494.1517 +Volume = 10761.4015 +SHAKE stats (type/ave/delta) on step 1685000 + 2 1.08996 6.92927e-07 + 4 0.944968 0 + 5 0.999967 5.05891e-06 + 6 109.47 0.000604083 +---------------- Step 1685000 ----- CPU = 5629.8371 (sec) ---------------- +TotEng = -3370.5690 KinEng = 640.1148 Temp = 295.5210 +PotEng = -4010.6838 E_bond = 0.6224 E_angle = 3.8300 +E_dihed = 1.3953 E_impro = 0.0000 E_vdwl = 775.5318 +E_coul = 14734.0906 E_long = -19526.1540 Press = 266.0336 +Volume = 10970.2124 +SHAKE stats (type/ave/delta) on step 1690000 + 2 1.08988 9.79175e-08 + 4 0.944898 0 + 5 0.999893 3.8306e-06 + 6 109.47 0.000342142 +---------------- Step 1690000 ----- CPU = 5647.1549 (sec) ---------------- +TotEng = -3363.0318 KinEng = 664.5689 Temp = 306.8107 +PotEng = -4027.6007 E_bond = 0.0293 E_angle = 3.5506 +E_dihed = 1.4166 E_impro = 0.0000 E_vdwl = 746.4471 +E_coul = 14745.1332 E_long = -19524.1776 Press = -324.4214 +Volume = 11006.1469 +SHAKE stats (type/ave/delta) on step 1695000 + 2 1.09005 7.50785e-08 + 4 0.945041 0 + 5 1.00004 3.99856e-06 + 6 109.47 0.000382041 +---------------- Step 1695000 ----- CPU = 5664.6965 (sec) ---------------- +TotEng = -3429.2771 KinEng = 622.1167 Temp = 287.2118 +PotEng = -4051.3938 E_bond = 0.7280 E_angle = 4.4142 +E_dihed = 1.2654 E_impro = 0.0000 E_vdwl = 761.1489 +E_coul = 14705.0403 E_long = -19523.9906 Press = -411.5959 +Volume = 10977.5415 +SHAKE stats (type/ave/delta) on step 1700000 + 2 1.08997 2.49369e-07 + 4 0.944977 0 + 5 0.999977 3.79408e-06 + 6 109.47 0.000383079 +---------------- Step 1700000 ----- CPU = 5682.0685 (sec) ---------------- +TotEng = -3371.5811 KinEng = 662.3547 Temp = 305.7885 +PotEng = -4033.9359 E_bond = 0.1986 E_angle = 1.7052 +E_dihed = 0.2428 E_impro = 0.0000 E_vdwl = 745.5082 +E_coul = 14740.9107 E_long = -19522.5013 Press = -695.1474 +Volume = 11084.0472 +SHAKE stats (type/ave/delta) on step 1705000 + 2 1.09005 4.38484e-06 + 4 0.945046 1.55431e-15 + 5 1.00005 1.06519e-05 + 6 109.47 0.00133653 +---------------- Step 1705000 ----- CPU = 5699.3442 (sec) ---------------- +TotEng = -3370.3928 KinEng = 652.8011 Temp = 301.3778 +PotEng = -4023.1939 E_bond = 0.3503 E_angle = 4.3077 +E_dihed = 0.7267 E_impro = 0.0000 E_vdwl = 788.9702 +E_coul = 14705.8491 E_long = -19523.3979 Press = 392.9253 +Volume = 10966.9251 +SHAKE stats (type/ave/delta) on step 1710000 + 2 1.09006 5.85836e-07 + 4 0.945051 0 + 5 1.00005 4.44423e-06 + 6 109.47 0.000396605 +---------------- Step 1710000 ----- CPU = 5716.8868 (sec) ---------------- +TotEng = -3375.8215 KinEng = 647.7355 Temp = 299.0392 +PotEng = -4023.5570 E_bond = 0.3196 E_angle = 3.3112 +E_dihed = 0.3556 E_impro = 0.0000 E_vdwl = 780.5184 +E_coul = 14715.8097 E_long = -19523.8714 Press = 126.8364 +Volume = 11174.8968 +SHAKE stats (type/ave/delta) on step 1715000 + 2 1.08994 1.52153e-06 + 4 0.944947 0 + 5 0.999945 7.4658e-06 + 6 109.47 0.000614895 +---------------- Step 1715000 ----- CPU = 5734.7024 (sec) ---------------- +TotEng = -3372.8558 KinEng = 627.3177 Temp = 289.6130 +PotEng = -4000.1736 E_bond = 0.3705 E_angle = 3.2543 +E_dihed = 1.1962 E_impro = 0.0000 E_vdwl = 759.1016 +E_coul = 14761.4436 E_long = -19525.5397 Press = -153.3399 +Volume = 11052.4014 +SHAKE stats (type/ave/delta) on step 1720000 + 2 1.08999 2.08567e-08 + 4 0.944987 0 + 5 0.999987 3.4224e-06 + 6 109.47 0.000362509 +---------------- Step 1720000 ----- CPU = 5751.9258 (sec) ---------------- +TotEng = -3405.0158 KinEng = 647.4954 Temp = 298.9284 +PotEng = -4052.5112 E_bond = 1.2228 E_angle = 1.8037 +E_dihed = 0.4723 E_impro = 0.0000 E_vdwl = 797.5006 +E_coul = 14670.7517 E_long = -19524.2624 Press = 380.4806 +Volume = 11090.8893 +SHAKE stats (type/ave/delta) on step 1725000 + 2 1.09007 1.1969e-06 + 4 0.94506 0 + 5 1.00006 5.39593e-06 + 6 109.47 0.000429917 +---------------- Step 1725000 ----- CPU = 5769.0958 (sec) ---------------- +TotEng = -3394.8166 KinEng = 608.3815 Temp = 280.8707 +PotEng = -4003.1981 E_bond = 0.4693 E_angle = 3.6172 +E_dihed = 2.2945 E_impro = 0.0000 E_vdwl = 729.6664 +E_coul = 14787.6302 E_long = -19526.8757 Press = -826.7450 +Volume = 11082.2776 +SHAKE stats (type/ave/delta) on step 1730000 + 2 1.09007 5.55337e-07 + 4 0.945057 0 + 5 1.00006 5.18106e-06 + 6 109.47 0.000438413 +---------------- Step 1730000 ----- CPU = 5786.7434 (sec) ---------------- +TotEng = -3345.6922 KinEng = 673.0779 Temp = 310.7390 +PotEng = -4018.7701 E_bond = 0.0170 E_angle = 2.9496 +E_dihed = 1.8820 E_impro = 0.0000 E_vdwl = 779.9095 +E_coul = 14719.4188 E_long = -19522.9471 Press = 265.7635 +Volume = 11095.0362 +SHAKE stats (type/ave/delta) on step 1735000 + 2 1.09002 7.13017e-07 + 4 0.945017 0 + 5 1.00002 4.89565e-06 + 6 109.47 0.000427731 +---------------- Step 1735000 ----- CPU = 5803.8960 (sec) ---------------- +TotEng = -3412.6192 KinEng = 642.8459 Temp = 296.7818 +PotEng = -4055.4651 E_bond = 0.2898 E_angle = 1.2609 +E_dihed = 0.2632 E_impro = 0.0000 E_vdwl = 744.7620 +E_coul = 14723.5169 E_long = -19525.5579 Press = -515.5188 +Volume = 10850.0710 +SHAKE stats (type/ave/delta) on step 1740000 + 2 1.08998 6.74883e-07 + 4 0.944981 0 + 5 0.999981 4.97946e-06 + 6 109.47 0.000417789 +---------------- Step 1740000 ----- CPU = 5820.8621 (sec) ---------------- +TotEng = -3337.6825 KinEng = 666.8258 Temp = 307.8526 +PotEng = -4004.5083 E_bond = 0.0918 E_angle = 6.5500 +E_dihed = 0.2300 E_impro = 0.0000 E_vdwl = 751.2758 +E_coul = 14760.8731 E_long = -19523.5290 Press = -403.4663 +Volume = 11129.0868 +SHAKE stats (type/ave/delta) on step 1745000 + 2 1.08996 2.18468e-06 + 4 0.944962 0 + 5 0.99996 1.08054e-05 + 6 109.47 0.000862749 +---------------- Step 1745000 ----- CPU = 5838.0489 (sec) ---------------- +TotEng = -3350.5869 KinEng = 662.1251 Temp = 305.6825 +PotEng = -4012.7120 E_bond = 1.4110 E_angle = 3.3422 +E_dihed = 0.3032 E_impro = 0.0000 E_vdwl = 738.7426 +E_coul = 14768.4610 E_long = -19524.9720 Press = -342.8109 +Volume = 11010.4970 +SHAKE stats (type/ave/delta) on step 1750000 + 2 1.08998 1.07232e-06 + 4 0.94498 0 + 5 0.99998 5.36437e-06 + 6 109.47 0.000398183 +---------------- Step 1750000 ----- CPU = 5855.0443 (sec) ---------------- +TotEng = -3390.3861 KinEng = 636.3913 Temp = 293.8020 +PotEng = -4026.7775 E_bond = 0.2764 E_angle = 6.5601 +E_dihed = 1.0847 E_impro = 0.0000 E_vdwl = 797.2547 +E_coul = 14690.7782 E_long = -19522.7315 Press = 25.7329 +Volume = 11221.9288 +SHAKE stats (type/ave/delta) on step 1755000 + 2 1.08998 3.27564e-06 + 4 0.944985 0 + 5 0.999986 9.89407e-06 + 6 109.47 0.00101617 +---------------- Step 1755000 ----- CPU = 5870.7200 (sec) ---------------- +TotEng = -3350.7354 KinEng = 644.7670 Temp = 297.6688 +PotEng = -3995.5024 E_bond = 1.3403 E_angle = 2.9561 +E_dihed = 1.1423 E_impro = 0.0000 E_vdwl = 737.6364 +E_coul = 14785.1052 E_long = -19523.6828 Press = -530.7997 +Volume = 11044.7354 +SHAKE stats (type/ave/delta) on step 1760000 + 2 1.09 1.03363e-06 + 4 0.945 0 + 5 1 7.95514e-06 + 6 109.47 0.000463175 +---------------- Step 1760000 ----- CPU = 5887.4821 (sec) ---------------- +TotEng = -3361.1708 KinEng = 652.3119 Temp = 301.1520 +PotEng = -4013.4826 E_bond = 0.0936 E_angle = 3.2126 +E_dihed = 0.2051 E_impro = 0.0000 E_vdwl = 761.9970 +E_coul = 14743.4253 E_long = -19522.4163 Press = -67.9460 +Volume = 11099.2328 +SHAKE stats (type/ave/delta) on step 1765000 + 2 1.08986 1.47907e-06 + 4 0.944874 0 + 5 0.999869 8.19804e-06 + 6 109.47 0.000679884 +---------------- Step 1765000 ----- CPU = 5902.9559 (sec) ---------------- +TotEng = -3322.2848 KinEng = 646.8125 Temp = 298.6131 +PotEng = -3969.0972 E_bond = 2.0168 E_angle = 2.3042 +E_dihed = 1.2619 E_impro = 0.0000 E_vdwl = 734.7845 +E_coul = 14816.3058 E_long = -19525.7704 Press = -533.6088 +Volume = 11140.1593 +SHAKE stats (type/ave/delta) on step 1770000 + 2 1.08987 9.44985e-08 + 4 0.944888 0 + 5 0.999883 4.22915e-06 + 6 109.47 0.000357353 +---------------- Step 1770000 ----- CPU = 5918.4550 (sec) ---------------- +TotEng = -3391.9206 KinEng = 650.7205 Temp = 300.4173 +PotEng = -4042.6410 E_bond = 0.0640 E_angle = 6.7248 +E_dihed = 0.6207 E_impro = 0.0000 E_vdwl = 848.2435 +E_coul = 14626.9865 E_long = -19525.2805 Press = 1391.1765 +Volume = 11022.2376 +SHAKE stats (type/ave/delta) on step 1775000 + 2 1.09004 1.11338e-06 + 4 0.945037 0 + 5 1.00004 8.09155e-06 + 6 109.47 0.00057272 +---------------- Step 1775000 ----- CPU = 5934.5252 (sec) ---------------- +TotEng = -3391.9481 KinEng = 662.7211 Temp = 305.9576 +PotEng = -4054.6693 E_bond = 0.0517 E_angle = 2.0098 +E_dihed = 0.1310 E_impro = 0.0000 E_vdwl = 767.7612 +E_coul = 14699.2673 E_long = -19523.8902 Press = -286.1033 +Volume = 10932.3064 +SHAKE stats (type/ave/delta) on step 1780000 + 2 1.08996 1.76404e-06 + 4 0.944969 0 + 5 0.999967 8.86661e-06 + 6 109.47 0.000813069 +---------------- Step 1780000 ----- CPU = 5951.5758 (sec) ---------------- +TotEng = -3353.8085 KinEng = 672.2135 Temp = 310.3400 +PotEng = -4026.0220 E_bond = 1.7552 E_angle = 4.0439 +E_dihed = 0.2888 E_impro = 0.0000 E_vdwl = 767.4561 +E_coul = 14726.6372 E_long = -19526.2032 Press = 357.3123 +Volume = 10745.0369 +SHAKE stats (type/ave/delta) on step 1785000 + 2 1.09 1.77955e-06 + 4 0.945001 0 + 5 1 4.03012e-06 + 6 109.47 0.000419718 +---------------- Step 1785000 ----- CPU = 5968.6897 (sec) ---------------- +TotEng = -3427.9466 KinEng = 634.9482 Temp = 293.1357 +PotEng = -4062.8948 E_bond = 0.5062 E_angle = 3.0034 +E_dihed = 0.3607 E_impro = 0.0000 E_vdwl = 749.0209 +E_coul = 14706.9024 E_long = -19522.6883 Press = -216.4782 +Volume = 10722.0020 +SHAKE stats (type/ave/delta) on step 1790000 + 2 1.09 5.23253e-07 + 4 0.945002 0 + 5 1 6.66024e-06 + 6 109.47 0.000541931 +---------------- Step 1790000 ----- CPU = 5985.5807 (sec) ---------------- +TotEng = -3296.9045 KinEng = 662.5618 Temp = 305.8841 +PotEng = -3959.4664 E_bond = 0.9028 E_angle = 5.4997 +E_dihed = 0.1928 E_impro = 0.0000 E_vdwl = 744.4075 +E_coul = 14814.8934 E_long = -19525.3626 Press = 206.7666 +Volume = 10889.9420 +SHAKE stats (type/ave/delta) on step 1795000 + 2 1.08992 2.60726e-07 + 4 0.944928 0 + 5 0.999925 4.2492e-06 + 6 109.47 0.00042438 +---------------- Step 1795000 ----- CPU = 6002.5848 (sec) ---------------- +TotEng = -3437.2154 KinEng = 642.6175 Temp = 296.6764 +PotEng = -4079.8329 E_bond = 0.5703 E_angle = 6.1665 +E_dihed = 0.9434 E_impro = 0.0000 E_vdwl = 772.5973 +E_coul = 14664.8187 E_long = -19524.9291 Press = -279.1644 +Volume = 10988.7096 +SHAKE stats (type/ave/delta) on step 1800000 + 2 1.08988 3.96892e-07 + 4 0.944899 0 + 5 0.999894 4.45078e-06 + 6 109.47 0.000401013 +---------------- Step 1800000 ----- CPU = 6019.3694 (sec) ---------------- +TotEng = -3382.5221 KinEng = 641.9538 Temp = 296.3700 +PotEng = -4024.4759 E_bond = 0.0497 E_angle = 3.3028 +E_dihed = 0.8016 E_impro = 0.0000 E_vdwl = 723.9051 +E_coul = 14773.3237 E_long = -19525.8588 Press = -804.5946 +Volume = 10884.8555 +SHAKE stats (type/ave/delta) on step 1805000 + 2 1.09 1.25621e-06 + 4 0.945004 0 + 5 1 6.91303e-06 + 6 109.47 0.000634028 +---------------- Step 1805000 ----- CPU = 6036.3781 (sec) ---------------- +TotEng = -3440.0929 KinEng = 644.9710 Temp = 297.7630 +PotEng = -4085.0640 E_bond = 0.4039 E_angle = 5.6768 +E_dihed = 0.5237 E_impro = 0.0000 E_vdwl = 780.4756 +E_coul = 14654.1244 E_long = -19526.2684 Press = 57.1757 +Volume = 10655.1499 +SHAKE stats (type/ave/delta) on step 1810000 + 2 1.09006 2.62736e-07 + 4 0.945049 0 + 5 1.00005 1.00204e-05 + 6 109.47 0.000612857 +---------------- Step 1810000 ----- CPU = 6053.2518 (sec) ---------------- +TotEng = -3357.2270 KinEng = 666.8267 Temp = 307.8530 +PotEng = -4024.0537 E_bond = 0.4957 E_angle = 4.1156 +E_dihed = 1.5549 E_impro = 0.0000 E_vdwl = 809.7098 +E_coul = 14682.6958 E_long = -19522.6255 Press = 961.1304 +Volume = 10976.1039 +SHAKE stats (type/ave/delta) on step 1815000 + 2 1.08999 1.27949e-06 + 4 0.944991 0 + 5 0.999991 6.11899e-06 + 6 109.47 0.000686756 +---------------- Step 1815000 ----- CPU = 6070.1023 (sec) ---------------- +TotEng = -3355.8299 KinEng = 642.7231 Temp = 296.7251 +PotEng = -3998.5529 E_bond = 0.1929 E_angle = 1.5867 +E_dihed = 0.5866 E_impro = 0.0000 E_vdwl = 771.3191 +E_coul = 14753.7725 E_long = -19526.0108 Press = 355.7560 +Volume = 10943.6381 +SHAKE stats (type/ave/delta) on step 1820000 + 2 1.08995 3.48646e-07 + 4 0.944957 0 + 5 0.999955 3.85546e-06 + 6 109.47 0.000480553 +---------------- Step 1820000 ----- CPU = 6087.0349 (sec) ---------------- +TotEng = -3407.2026 KinEng = 627.8052 Temp = 289.8380 +PotEng = -4035.0079 E_bond = 0.1826 E_angle = 1.4234 +E_dihed = 0.6118 E_impro = 0.0000 E_vdwl = 782.7375 +E_coul = 14702.4277 E_long = -19522.3908 Press = 93.3131 +Volume = 11102.7925 +SHAKE stats (type/ave/delta) on step 1825000 + 2 1.09006 1.31446e-06 + 4 0.945055 0 + 5 1.00006 6.05804e-06 + 6 109.47 0.000682693 +---------------- Step 1825000 ----- CPU = 6103.9415 (sec) ---------------- +TotEng = -3316.8310 KinEng = 681.2770 Temp = 314.5243 +PotEng = -3998.1080 E_bond = 0.0817 E_angle = 4.4661 +E_dihed = 1.4199 E_impro = 0.0000 E_vdwl = 792.8429 +E_coul = 14729.4956 E_long = -19526.4142 Press = 708.0156 +Volume = 11023.6635 +SHAKE stats (type/ave/delta) on step 1830000 + 2 1.08983 2.21011e-07 + 4 0.944854 0 + 5 0.999847 4.77762e-06 + 6 109.47 0.000369298 +---------------- Step 1830000 ----- CPU = 6120.4805 (sec) ---------------- +TotEng = -3387.3483 KinEng = 671.6176 Temp = 310.0648 +PotEng = -4058.9659 E_bond = 0.0260 E_angle = 2.9066 +E_dihed = 0.3265 E_impro = 0.0000 E_vdwl = 772.4851 +E_coul = 14689.5084 E_long = -19524.2185 Press = -124.5118 +Volume = 11017.5185 +SHAKE stats (type/ave/delta) on step 1835000 + 2 1.09001 2.43208e-06 + 4 0.945008 0 + 5 1.00001 1.15208e-05 + 6 109.47 0.000821637 +---------------- Step 1835000 ----- CPU = 6137.1564 (sec) ---------------- +TotEng = -3371.1897 KinEng = 601.2251 Temp = 277.5668 +PotEng = -3972.4148 E_bond = 0.6886 E_angle = 4.4146 +E_dihed = 0.1849 E_impro = 0.0000 E_vdwl = 766.6867 +E_coul = 14779.1092 E_long = -19523.4989 Press = 60.1133 +Volume = 11203.8240 +SHAKE stats (type/ave/delta) on step 1840000 + 2 1.08995 4.30937e-07 + 4 0.944953 0 + 5 0.999951 3.72893e-06 + 6 109.47 0.000406812 +---------------- Step 1840000 ----- CPU = 6154.2613 (sec) ---------------- +TotEng = -3400.9405 KinEng = 629.5799 Temp = 290.6574 +PotEng = -4030.5205 E_bond = 0.5308 E_angle = 4.9501 +E_dihed = 0.3342 E_impro = 0.0000 E_vdwl = 745.9669 +E_coul = 14743.5919 E_long = -19525.8944 Press = -611.6637 +Volume = 10905.7448 +SHAKE stats (type/ave/delta) on step 1845000 + 2 1.09004 6.33884e-07 + 4 0.945034 0 + 5 1.00004 5.3521e-06 + 6 109.47 0.000372944 +---------------- Step 1845000 ----- CPU = 6171.6195 (sec) ---------------- +TotEng = -3313.9627 KinEng = 701.3792 Temp = 323.8049 +PotEng = -4015.3419 E_bond = 0.2659 E_angle = 3.8315 +E_dihed = 0.3288 E_impro = 0.0000 E_vdwl = 753.1843 +E_coul = 14751.5112 E_long = -19524.4637 Press = -280.7105 +Volume = 11102.0644 +SHAKE stats (type/ave/delta) on step 1850000 + 2 1.08995 2.08639e-06 + 4 0.94496 0 + 5 0.999958 6.7634e-06 + 6 109.47 0.000584975 +---------------- Step 1850000 ----- CPU = 6188.9413 (sec) ---------------- +TotEng = -3443.1935 KinEng = 640.6652 Temp = 295.7751 +PotEng = -4083.8587 E_bond = 0.1460 E_angle = 4.9423 +E_dihed = 0.1252 E_impro = 0.0000 E_vdwl = 863.2717 +E_coul = 14571.4937 E_long = -19523.8376 Press = 1818.1660 +Volume = 10664.1515 +SHAKE stats (type/ave/delta) on step 1855000 + 2 1.08996 5.21857e-06 + 4 0.944962 0 + 5 0.999962 7.40758e-06 + 6 109.47 0.000791414 +---------------- Step 1855000 ----- CPU = 6205.7250 (sec) ---------------- +TotEng = -3333.5594 KinEng = 665.5820 Temp = 307.2784 +PotEng = -3999.1414 E_bond = 0.1589 E_angle = 5.0663 +E_dihed = 1.0634 E_impro = 0.0000 E_vdwl = 766.5488 +E_coul = 14751.6243 E_long = -19523.6032 Press = 543.8877 +Volume = 10844.5210 +SHAKE stats (type/ave/delta) on step 1860000 + 2 1.0901 2.34219e-07 + 4 0.94509 0 + 5 1.0001 3.52569e-06 + 6 109.47 0.000371641 +---------------- Step 1860000 ----- CPU = 6222.6702 (sec) ---------------- +TotEng = -3423.7371 KinEng = 598.5885 Temp = 276.3496 +PotEng = -4022.3256 E_bond = 0.1256 E_angle = 4.3360 +E_dihed = 2.0332 E_impro = 0.0000 E_vdwl = 771.4429 +E_coul = 14724.4755 E_long = -19524.7388 Press = -133.1484 +Volume = 10986.1580 +SHAKE stats (type/ave/delta) on step 1865000 + 2 1.08999 7.17351e-07 + 4 0.944991 0 + 5 0.999992 4.01057e-06 + 6 109.47 0.000355689 +---------------- Step 1865000 ----- CPU = 6239.3186 (sec) ---------------- +TotEng = -3409.8530 KinEng = 633.1560 Temp = 292.3083 +PotEng = -4043.0090 E_bond = 1.5722 E_angle = 6.3357 +E_dihed = 0.3088 E_impro = 0.0000 E_vdwl = 766.7397 +E_coul = 14708.8878 E_long = -19526.8533 Press = -189.6232 +Volume = 10941.8669 +SHAKE stats (type/ave/delta) on step 1870000 + 2 1.09011 2.1422e-06 + 4 0.945091 0 + 5 1.0001 1.07853e-05 + 6 109.47 0.000947323 +---------------- Step 1870000 ----- CPU = 6256.3331 (sec) ---------------- +TotEng = -3338.8077 KinEng = 660.1467 Temp = 304.7691 +PotEng = -3998.9544 E_bond = 0.0101 E_angle = 5.9682 +E_dihed = 0.3826 E_impro = 0.0000 E_vdwl = 746.0042 +E_coul = 14773.3715 E_long = -19524.6911 Press = -339.4029 +Volume = 11058.2497 +SHAKE stats (type/ave/delta) on step 1875000 + 2 1.08991 1.73846e-06 + 4 0.944921 0 + 5 0.999917 7.25156e-06 + 6 109.47 0.000606838 +---------------- Step 1875000 ----- CPU = 6273.2939 (sec) ---------------- +TotEng = -3363.8926 KinEng = 627.3932 Temp = 289.6478 +PotEng = -3991.2859 E_bond = 0.3187 E_angle = 4.0901 +E_dihed = 0.8128 E_impro = 0.0000 E_vdwl = 712.7466 +E_coul = 14812.5780 E_long = -19521.8320 Press = -920.2817 +Volume = 10902.6465 +SHAKE stats (type/ave/delta) on step 1880000 + 2 1.09013 8.91476e-07 + 4 0.945116 0 + 5 1.00012 6.1262e-06 + 6 109.47 0.000540984 +---------------- Step 1880000 ----- CPU = 6288.8839 (sec) ---------------- +TotEng = -3447.1133 KinEng = 660.8847 Temp = 305.1098 +PotEng = -4107.9979 E_bond = 0.4920 E_angle = 3.6380 +E_dihed = 0.0908 E_impro = 0.0000 E_vdwl = 729.9586 +E_coul = 14684.1683 E_long = -19526.3457 Press = -1401.4422 +Volume = 11050.7205 +SHAKE stats (type/ave/delta) on step 1885000 + 2 1.08987 1.53422e-06 + 4 0.944887 0 + 5 0.999881 6.36775e-06 + 6 109.47 0.000791479 +---------------- Step 1885000 ----- CPU = 6304.0927 (sec) ---------------- +TotEng = -3425.1034 KinEng = 628.8119 Temp = 290.3028 +PotEng = -4053.9153 E_bond = 0.4661 E_angle = 5.8976 +E_dihed = 0.6727 E_impro = 0.0000 E_vdwl = 785.4246 +E_coul = 14678.2167 E_long = -19524.5930 Press = 130.0236 +Volume = 11051.9448 +SHAKE stats (type/ave/delta) on step 1890000 + 2 1.08994 4.18573e-07 + 4 0.944951 0 + 5 0.999949 3.78189e-06 + 6 109.47 0.00033696 +---------------- Step 1890000 ----- CPU = 6319.4254 (sec) ---------------- +TotEng = -3354.8888 KinEng = 657.8298 Temp = 303.6994 +PotEng = -4012.7186 E_bond = 1.1869 E_angle = 2.6639 +E_dihed = 2.4589 E_impro = 0.0000 E_vdwl = 748.3857 +E_coul = 14753.6588 E_long = -19521.0728 Press = -528.9380 +Volume = 11061.1946 +SHAKE stats (type/ave/delta) on step 1895000 + 2 1.08987 1.4922e-06 + 4 0.944891 0 + 5 0.999882 1.28451e-05 + 6 109.47 0.00146332 +---------------- Step 1895000 ----- CPU = 6334.6927 (sec) ---------------- +TotEng = -3359.8173 KinEng = 652.5532 Temp = 301.2634 +PotEng = -4012.3705 E_bond = 0.0998 E_angle = 5.2705 +E_dihed = 0.8021 E_impro = 0.0000 E_vdwl = 769.1722 +E_coul = 14737.4122 E_long = -19525.1272 Press = 454.5993 +Volume = 10806.0507 +SHAKE stats (type/ave/delta) on step 1900000 + 2 1.09008 8.6834e-07 + 4 0.945074 0 + 5 1.00008 4.53855e-06 + 6 109.47 0.000489074 +---------------- Step 1900000 ----- CPU = 6350.1446 (sec) ---------------- +TotEng = -3357.1116 KinEng = 640.1726 Temp = 295.5477 +PotEng = -3997.2842 E_bond = 0.7912 E_angle = 5.5136 +E_dihed = 1.6129 E_impro = 0.0000 E_vdwl = 743.2091 +E_coul = 14774.2213 E_long = -19522.6323 Press = -332.5044 +Volume = 10875.7379 +SHAKE stats (type/ave/delta) on step 1905000 + 2 1.08994 7.93389e-06 + 4 0.944947 0 + 5 0.999946 1.37639e-05 + 6 109.47 0.00166694 +---------------- Step 1905000 ----- CPU = 6367.1006 (sec) ---------------- +TotEng = -3420.8370 KinEng = 654.7179 Temp = 302.2628 +PotEng = -4075.5549 E_bond = 0.3458 E_angle = 2.5370 +E_dihed = 0.9840 E_impro = 0.0000 E_vdwl = 835.4692 +E_coul = 14610.1239 E_long = -19525.0149 Press = 934.2921 +Volume = 11015.3529 +SHAKE stats (type/ave/delta) on step 1910000 + 2 1.09007 1.43417e-06 + 4 0.945058 0 + 5 1.00006 5.81662e-06 + 6 109.47 0.000523489 +---------------- Step 1910000 ----- CPU = 6384.0464 (sec) ---------------- +TotEng = -3303.4410 KinEng = 688.2718 Temp = 317.7536 +PotEng = -3991.7128 E_bond = 0.3203 E_angle = 2.6524 +E_dihed = 0.2784 E_impro = 0.0000 E_vdwl = 747.2153 +E_coul = 14775.7695 E_long = -19517.9488 Press = -3.2872 +Volume = 11123.0896 +SHAKE stats (type/ave/delta) on step 1915000 + 2 1.08996 5.58722e-07 + 4 0.944966 0 + 5 0.999965 5.29433e-06 + 6 109.47 0.000452085 +---------------- Step 1915000 ----- CPU = 6400.9542 (sec) ---------------- +TotEng = -3330.1234 KinEng = 684.0116 Temp = 315.7868 +PotEng = -4014.1351 E_bond = 0.4409 E_angle = 5.3956 +E_dihed = 1.8132 E_impro = 0.0000 E_vdwl = 745.3092 +E_coul = 14756.4542 E_long = -19523.5481 Press = -243.3715 +Volume = 10881.7413 +SHAKE stats (type/ave/delta) on step 1920000 + 2 1.09005 7.57366e-07 + 4 0.945043 0 + 5 1.00005 9.5711e-06 + 6 109.47 0.000767171 +---------------- Step 1920000 ----- CPU = 6417.7611 (sec) ---------------- +TotEng = -3360.5955 KinEng = 662.8457 Temp = 306.0151 +PotEng = -4023.4412 E_bond = 0.6235 E_angle = 5.3224 +E_dihed = 1.6692 E_impro = 0.0000 E_vdwl = 737.5256 +E_coul = 14756.6211 E_long = -19525.2029 Press = -624.8939 +Volume = 10949.2929 +SHAKE stats (type/ave/delta) on step 1925000 + 2 1.09002 1.52038e-06 + 4 0.945016 0 + 5 1.00002 9.05359e-06 + 6 109.47 0.000651483 +---------------- Step 1925000 ----- CPU = 6434.6560 (sec) ---------------- +TotEng = -3419.0009 KinEng = 644.3932 Temp = 297.4962 +PotEng = -4063.3941 E_bond = 0.2406 E_angle = 2.8999 +E_dihed = 0.3316 E_impro = 0.0000 E_vdwl = 820.3140 +E_coul = 14637.5009 E_long = -19524.6810 Press = 930.9891 +Volume = 10745.6445 +SHAKE stats (type/ave/delta) on step 1930000 + 2 1.08984 1.23337e-06 + 4 0.94486 0 + 5 0.999854 6.77562e-06 + 6 109.47 0.000814399 +---------------- Step 1930000 ----- CPU = 6451.6718 (sec) ---------------- +TotEng = -3306.0531 KinEng = 662.9614 Temp = 306.0686 +PotEng = -3969.0146 E_bond = 0.0882 E_angle = 2.6277 +E_dihed = 1.3968 E_impro = 0.0000 E_vdwl = 738.2669 +E_coul = 14805.6638 E_long = -19517.0579 Press = -556.2180 +Volume = 11168.1048 +SHAKE stats (type/ave/delta) on step 1935000 + 2 1.08995 1.25021e-06 + 4 0.944961 0 + 5 0.999959 4.77259e-06 + 6 109.47 0.000463309 +---------------- Step 1935000 ----- CPU = 6468.6850 (sec) ---------------- +TotEng = -3359.3333 KinEng = 677.6577 Temp = 312.8534 +PotEng = -4036.9910 E_bond = 0.5499 E_angle = 3.8035 +E_dihed = 0.1598 E_impro = 0.0000 E_vdwl = 743.7638 +E_coul = 14739.8073 E_long = -19525.0753 Press = -526.5196 +Volume = 10912.9067 +SHAKE stats (type/ave/delta) on step 1940000 + 2 1.08985 4.22351e-06 + 4 0.944872 0 + 5 0.999865 7.52015e-06 + 6 109.47 0.000945212 +---------------- Step 1940000 ----- CPU = 6485.9523 (sec) ---------------- +TotEng = -3341.3498 KinEng = 670.8356 Temp = 309.7038 +PotEng = -4012.1854 E_bond = 0.8531 E_angle = 3.3040 +E_dihed = 1.7317 E_impro = 0.0000 E_vdwl = 717.0413 +E_coul = 14787.9274 E_long = -19523.0429 Press = -734.5720 +Volume = 10912.6794 +SHAKE stats (type/ave/delta) on step 1945000 + 2 1.0899 6.53382e-06 + 4 0.944912 0 + 5 0.999909 7.04324e-06 + 6 109.47 0.000917013 +---------------- Step 1945000 ----- CPU = 6502.5225 (sec) ---------------- +TotEng = -3367.6221 KinEng = 650.3142 Temp = 300.2297 +PotEng = -4017.9363 E_bond = 0.3612 E_angle = 3.8993 +E_dihed = 0.5231 E_impro = 0.0000 E_vdwl = 715.9598 +E_coul = 14785.3566 E_long = -19524.0363 Press = -937.4125 +Volume = 11005.3980 +SHAKE stats (type/ave/delta) on step 1950000 + 2 1.09007 2.43421e-06 + 4 0.945061 0 + 5 1.00007 7.30946e-06 + 6 109.47 0.000511481 +---------------- Step 1950000 ----- CPU = 6519.2792 (sec) ---------------- +TotEng = -3438.1682 KinEng = 656.1253 Temp = 302.9125 +PotEng = -4094.2935 E_bond = 2.0120 E_angle = 5.2856 +E_dihed = 0.6657 E_impro = 0.0000 E_vdwl = 824.6918 +E_coul = 14596.6795 E_long = -19523.6281 Press = 747.0662 +Volume = 10830.1226 +SHAKE stats (type/ave/delta) on step 1955000 + 2 1.08993 2.49985e-06 + 4 0.94494 0 + 5 0.999937 8.1225e-06 + 6 109.47 0.000683562 +---------------- Step 1955000 ----- CPU = 6536.0542 (sec) ---------------- +TotEng = -3384.9518 KinEng = 644.5851 Temp = 297.5848 +PotEng = -4029.5369 E_bond = 0.8168 E_angle = 3.7353 +E_dihed = 0.3439 E_impro = 0.0000 E_vdwl = 782.7538 +E_coul = 14706.7438 E_long = -19523.9306 Press = 235.5355 +Volume = 10883.6712 +SHAKE stats (type/ave/delta) on step 1960000 + 2 1.08996 1.34713e-06 + 4 0.944967 0 + 5 0.999966 4.42869e-06 + 6 109.47 0.000479549 +---------------- Step 1960000 ----- CPU = 6552.9321 (sec) ---------------- +TotEng = -3374.2374 KinEng = 651.1400 Temp = 300.6110 +PotEng = -4025.3774 E_bond = 0.0602 E_angle = 5.0944 +E_dihed = 2.3793 E_impro = 0.0000 E_vdwl = 706.1593 +E_coul = 14785.5441 E_long = -19524.6147 Press = -1182.9346 +Volume = 10927.3211 +SHAKE stats (type/ave/delta) on step 1965000 + 2 1.09009 3.25996e-06 + 4 0.945074 0 + 5 1.00008 8.41086e-06 + 6 109.47 0.000686085 +---------------- Step 1965000 ----- CPU = 6569.8295 (sec) ---------------- +TotEng = -3301.3922 KinEng = 676.0821 Temp = 312.1260 +PotEng = -3977.4744 E_bond = 0.9801 E_angle = 6.4661 +E_dihed = 0.1679 E_impro = 0.0000 E_vdwl = 730.3464 +E_coul = 14806.3991 E_long = -19521.8340 Press = -738.4890 +Volume = 11317.5022 +SHAKE stats (type/ave/delta) on step 1970000 + 2 1.08999 3.91427e-06 + 4 0.944994 0 + 5 0.999993 6.13804e-06 + 6 109.47 0.000641018 +---------------- Step 1970000 ----- CPU = 6586.5385 (sec) ---------------- +TotEng = -3307.7763 KinEng = 702.4036 Temp = 324.2778 +PotEng = -4010.1799 E_bond = 1.5646 E_angle = 6.5732 +E_dihed = 1.2136 E_impro = 0.0000 E_vdwl = 800.1557 +E_coul = 14704.2663 E_long = -19523.9532 Press = 591.6879 +Volume = 10922.9932 +SHAKE stats (type/ave/delta) on step 1975000 + 2 1.09011 2.61579e-06 + 4 0.945093 0 + 5 1.0001 7.62852e-06 + 6 109.47 0.000492142 +---------------- Step 1975000 ----- CPU = 6603.5136 (sec) ---------------- +TotEng = -3341.3799 KinEng = 673.9752 Temp = 311.1533 +PotEng = -4015.3550 E_bond = 0.6998 E_angle = 5.6486 +E_dihed = 1.4543 E_impro = 0.0000 E_vdwl = 786.0753 +E_coul = 14715.0680 E_long = -19524.3011 Press = 358.4717 +Volume = 10994.3612 +SHAKE stats (type/ave/delta) on step 1980000 + 2 1.08996 6.03451e-06 + 4 0.94496 0 + 5 0.99996 1.18926e-05 + 6 109.47 0.00117878 +---------------- Step 1980000 ----- CPU = 6619.9358 (sec) ---------------- +TotEng = -3304.6910 KinEng = 685.4458 Temp = 316.4489 +PotEng = -3990.1368 E_bond = 0.9090 E_angle = 3.6051 +E_dihed = 1.2514 E_impro = 0.0000 E_vdwl = 722.5980 +E_coul = 14808.0334 E_long = -19526.5336 Press = -571.1229 +Volume = 10889.3233 +SHAKE stats (type/ave/delta) on step 1985000 + 2 1.09006 1.57593e-07 + 4 0.945052 0 + 5 1.00006 3.34281e-06 + 6 109.47 0.000384297 +---------------- Step 1985000 ----- CPU = 6636.7014 (sec) ---------------- +TotEng = -3367.0002 KinEng = 622.0045 Temp = 287.1600 +PotEng = -3989.0046 E_bond = 0.6067 E_angle = 3.9976 +E_dihed = 1.4161 E_impro = 0.0000 E_vdwl = 814.2646 +E_coul = 14715.9879 E_long = -19525.2775 Press = 1217.2759 +Volume = 10877.8076 +SHAKE stats (type/ave/delta) on step 1990000 + 2 1.08998 1.35055e-06 + 4 0.944985 0 + 5 0.999985 3.87766e-06 + 6 109.47 0.000391376 +---------------- Step 1990000 ----- CPU = 6653.5922 (sec) ---------------- +TotEng = -3422.5311 KinEng = 653.6193 Temp = 301.7556 +PotEng = -4076.1504 E_bond = 0.7696 E_angle = 3.8141 +E_dihed = 0.1837 E_impro = 0.0000 E_vdwl = 723.9754 +E_coul = 14720.6697 E_long = -19525.5629 Press = -1272.8100 +Volume = 11134.3005 +SHAKE stats (type/ave/delta) on step 1995000 + 2 1.09012 9.98063e-07 + 4 0.945107 0 + 5 1.00011 5.93786e-06 + 6 109.47 0.00059238 +---------------- Step 1995000 ----- CPU = 6670.4176 (sec) ---------------- +TotEng = -3405.3607 KinEng = 648.5664 Temp = 299.4228 +PotEng = -4053.9271 E_bond = 0.7261 E_angle = 1.9569 +E_dihed = 0.1006 E_impro = 0.0000 E_vdwl = 776.7034 +E_coul = 14689.2633 E_long = -19522.6775 Press = 147.1069 +Volume = 10976.2384 +SHAKE stats (type/ave/delta) on step 2000000 + 2 1.08997 2.18516e-06 + 4 0.944973 0 + 5 0.999972 9.12187e-06 + 6 109.47 0.000693448 +---------------- Step 2000000 ----- CPU = 6686.7233 (sec) ---------------- +TotEng = -3442.4371 KinEng = 643.3469 Temp = 297.0132 +PotEng = -4085.7841 E_bond = 0.0270 E_angle = 4.0482 +E_dihed = 0.9225 E_impro = 0.0000 E_vdwl = 855.3719 +E_coul = 14576.3353 E_long = -19522.4889 Press = 1009.9195 +Volume = 10955.5923 +SHAKE stats (type/ave/delta) on step 2005000 + 2 1.08984 5.23984e-06 + 4 0.944862 0 + 5 0.999853 1.50941e-05 + 6 109.47 0.000841076 +---------------- Step 2005000 ----- CPU = 6702.1661 (sec) ---------------- +TotEng = -3429.6638 KinEng = 649.2619 Temp = 299.7439 +PotEng = -4078.9257 E_bond = 0.0248 E_angle = 4.2657 +E_dihed = 0.4605 E_impro = 0.0000 E_vdwl = 775.7664 +E_coul = 14663.6923 E_long = -19523.1355 Press = -305.1246 +Volume = 11024.1513 +SHAKE stats (type/ave/delta) on step 2010000 + 2 1.09008 3.08547e-06 + 4 0.945072 0 + 5 1.00008 1.68655e-05 + 6 109.47 0.00111996 +---------------- Step 2010000 ----- CPU = 6717.9324 (sec) ---------------- +TotEng = -3339.9449 KinEng = 691.4615 Temp = 319.2261 +PotEng = -4031.4063 E_bond = 0.3900 E_angle = 2.5102 +E_dihed = 0.9046 E_impro = 0.0000 E_vdwl = 774.8971 +E_coul = 14713.6618 E_long = -19523.7701 Press = 420.2035 +Volume = 11013.7801 +SHAKE stats (type/ave/delta) on step 2015000 + 2 1.08995 1.51701e-07 + 4 0.944953 0 + 5 0.999951 5.89291e-06 + 6 109.47 0.000412051 +---------------- Step 2015000 ----- CPU = 6733.9483 (sec) ---------------- +TotEng = -3314.6716 KinEng = 673.3123 Temp = 310.8473 +PotEng = -3987.9840 E_bond = 0.2219 E_angle = 3.1530 +E_dihed = 0.2817 E_impro = 0.0000 E_vdwl = 725.4612 +E_coul = 14805.7539 E_long = -19522.8557 Press = -727.2568 +Volume = 11069.6463 +SHAKE stats (type/ave/delta) on step 2020000 + 2 1.09013 3.31036e-06 + 4 0.945115 0 + 5 1.00012 1.09696e-05 + 6 109.47 0.000822977 +---------------- Step 2020000 ----- CPU = 6750.1940 (sec) ---------------- +TotEng = -3377.9100 KinEng = 682.8677 Temp = 315.2587 +PotEng = -4060.7777 E_bond = 1.1792 E_angle = 3.7412 +E_dihed = 0.2260 E_impro = 0.0000 E_vdwl = 775.9488 +E_coul = 14680.9186 E_long = -19522.7915 Press = 63.0014 +Volume = 10938.8232 +SHAKE stats (type/ave/delta) on step 2025000 + 2 1.08998 2.57314e-06 + 4 0.944981 0 + 5 0.999981 1.17871e-05 + 6 109.47 0.000608755 +---------------- Step 2025000 ----- CPU = 6765.9607 (sec) ---------------- +TotEng = -3343.8148 KinEng = 635.9169 Temp = 293.5829 +PotEng = -3979.7317 E_bond = 0.6228 E_angle = 3.0881 +E_dihed = 0.1010 E_impro = 0.0000 E_vdwl = 766.0247 +E_coul = 14775.7555 E_long = -19525.3238 Press = 294.9518 +Volume = 10954.1754 +SHAKE stats (type/ave/delta) on step 2030000 + 2 1.09011 2.28205e-06 + 4 0.945092 0 + 5 1.0001 8.9943e-06 + 6 109.47 0.000671116 +---------------- Step 2030000 ----- CPU = 6783.5862 (sec) ---------------- +TotEng = -3354.5469 KinEng = 643.6639 Temp = 297.1595 +PotEng = -3998.2108 E_bond = 0.2576 E_angle = 6.0636 +E_dihed = 0.2635 E_impro = 0.0000 E_vdwl = 837.4302 +E_coul = 14682.7528 E_long = -19524.9784 Press = 1425.6956 +Volume = 11108.2308 +SHAKE stats (type/ave/delta) on step 2035000 + 2 1.08998 7.37336e-07 + 4 0.944982 0 + 5 0.999982 5.28276e-06 + 6 109.47 0.000452095 +---------------- Step 2035000 ----- CPU = 6800.6045 (sec) ---------------- +TotEng = -3393.9189 KinEng = 638.2241 Temp = 294.6481 +PotEng = -4032.1429 E_bond = 0.3418 E_angle = 3.2369 +E_dihed = 0.5525 E_impro = 0.0000 E_vdwl = 794.8564 +E_coul = 14693.7200 E_long = -19524.8506 Press = 314.5638 +Volume = 10905.0158 +SHAKE stats (type/ave/delta) on step 2040000 + 2 1.08985 1.34237e-06 + 4 0.944872 0 + 5 0.999865 3.95839e-06 + 6 109.47 0.000352882 +---------------- Step 2040000 ----- CPU = 6818.0687 (sec) ---------------- +TotEng = -3357.1702 KinEng = 679.3336 Temp = 313.6271 +PotEng = -4036.5038 E_bond = 0.3594 E_angle = 2.4296 +E_dihed = 0.6011 E_impro = 0.0000 E_vdwl = 784.2141 +E_coul = 14698.8999 E_long = -19523.0079 Press = 435.5158 +Volume = 10769.7933 +SHAKE stats (type/ave/delta) on step 2045000 + 2 1.09004 3.67968e-07 + 4 0.945032 0 + 5 1.00003 4.01452e-06 + 6 109.47 0.000489375 +---------------- Step 2045000 ----- CPU = 6835.0918 (sec) ---------------- +TotEng = -3399.3062 KinEng = 653.7592 Temp = 301.8202 +PotEng = -4053.0654 E_bond = 0.4776 E_angle = 4.4003 +E_dihed = 0.1504 E_impro = 0.0000 E_vdwl = 774.9312 +E_coul = 14687.5990 E_long = -19520.6239 Press = 281.3567 +Volume = 10813.4602 +SHAKE stats (type/ave/delta) on step 2050000 + 2 1.08998 2.21979e-07 + 4 0.944982 0 + 5 0.999981 4.79408e-06 + 6 109.47 0.000377194 +---------------- Step 2050000 ----- CPU = 6852.0452 (sec) ---------------- +TotEng = -3362.2231 KinEng = 661.1552 Temp = 305.2347 +PotEng = -4023.3783 E_bond = 1.0194 E_angle = 4.2569 +E_dihed = 0.1626 E_impro = 0.0000 E_vdwl = 795.3241 +E_coul = 14701.5382 E_long = -19525.6795 Press = 223.0817 +Volume = 11000.1572 +SHAKE stats (type/ave/delta) on step 2055000 + 2 1.09026 1.51043e-07 + 4 0.945224 0 + 5 1.00024 3.57077e-06 + 6 109.47 0.000413641 +---------------- Step 2055000 ----- CPU = 6869.5056 (sec) ---------------- +TotEng = -3377.8893 KinEng = 635.6693 Temp = 293.4686 +PotEng = -4013.5586 E_bond = 0.3833 E_angle = 4.4796 +E_dihed = 0.1768 E_impro = 0.0000 E_vdwl = 778.8194 +E_coul = 14725.2448 E_long = -19522.6624 Press = 341.6530 +Volume = 10819.0860 +SHAKE stats (type/ave/delta) on step 2060000 + 2 1.09004 1.31373e-06 + 4 0.945039 0 + 5 1.00004 1.14481e-05 + 6 109.47 0.000855585 +---------------- Step 2060000 ----- CPU = 6886.4800 (sec) ---------------- +TotEng = -3393.7274 KinEng = 663.7144 Temp = 306.4162 +PotEng = -4057.4418 E_bond = 0.2189 E_angle = 4.0729 +E_dihed = 0.2667 E_impro = 0.0000 E_vdwl = 780.5049 +E_coul = 14681.7671 E_long = -19524.2723 Press = -51.8822 +Volume = 11050.9571 +SHAKE stats (type/ave/delta) on step 2065000 + 2 1.09011 2.15104e-06 + 4 0.945095 0 + 5 1.0001 6.59554e-06 + 6 109.47 0.000656423 +---------------- Step 2065000 ----- CPU = 6903.7449 (sec) ---------------- +TotEng = -3384.4423 KinEng = 646.3596 Temp = 298.4040 +PotEng = -4030.8019 E_bond = 0.2318 E_angle = 3.1208 +E_dihed = 0.3070 E_impro = 0.0000 E_vdwl = 735.2123 +E_coul = 14754.4236 E_long = -19524.0974 Press = -948.9927 +Volume = 11197.9178 +SHAKE stats (type/ave/delta) on step 2070000 + 2 1.09004 2.3527e-07 + 4 0.945033 0 + 5 1.00004 3.7047e-06 + 6 109.47 0.000388299 +---------------- Step 2070000 ----- CPU = 6921.0248 (sec) ---------------- +TotEng = -3401.6596 KinEng = 646.5366 Temp = 298.4857 +PotEng = -4048.1963 E_bond = 0.3731 E_angle = 2.9931 +E_dihed = 0.6599 E_impro = 0.0000 E_vdwl = 757.6219 +E_coul = 14716.6143 E_long = -19526.4585 Press = -192.9335 +Volume = 10821.3744 +SHAKE stats (type/ave/delta) on step 2075000 + 2 1.08997 6.19922e-07 + 4 0.944969 0 + 5 0.999968 8.39936e-06 + 6 109.47 0.000715159 +---------------- Step 2075000 ----- CPU = 6938.2102 (sec) ---------------- +TotEng = -3370.3689 KinEng = 687.7420 Temp = 317.5090 +PotEng = -4058.1110 E_bond = 0.0137 E_angle = 2.6219 +E_dihed = 0.3896 E_impro = 0.0000 E_vdwl = 773.2456 +E_coul = 14690.6026 E_long = -19524.9843 Press = 309.7225 +Volume = 10769.8314 +SHAKE stats (type/ave/delta) on step 2080000 + 2 1.09004 3.23146e-07 + 4 0.945038 0 + 5 1.00004 3.8075e-06 + 6 109.47 0.000485167 +---------------- Step 2080000 ----- CPU = 6955.3426 (sec) ---------------- +TotEng = -3362.4001 KinEng = 668.3595 Temp = 308.5607 +PotEng = -4030.7596 E_bond = 0.1116 E_angle = 3.0042 +E_dihed = 0.8102 E_impro = 0.0000 E_vdwl = 757.0535 +E_coul = 14733.7615 E_long = -19525.5006 Press = 191.5044 +Volume = 10825.3868 +SHAKE stats (type/ave/delta) on step 2085000 + 2 1.08992 4.24208e-07 + 4 0.944927 0 + 5 0.999924 4.71225e-06 + 6 109.47 0.000466785 +---------------- Step 2085000 ----- CPU = 6972.6408 (sec) ---------------- +TotEng = -3409.2998 KinEng = 636.5621 Temp = 293.8808 +PotEng = -4045.8619 E_bond = 0.3682 E_angle = 4.1398 +E_dihed = 0.2836 E_impro = 0.0000 E_vdwl = 735.0238 +E_coul = 14739.6948 E_long = -19525.3721 Press = -963.5653 +Volume = 11065.9994 +SHAKE stats (type/ave/delta) on step 2090000 + 2 1.09009 7.49407e-07 + 4 0.945074 0 + 5 1.00008 1.04885e-05 + 6 109.47 0.000854025 +---------------- Step 2090000 ----- CPU = 6990.1580 (sec) ---------------- +TotEng = -3380.8269 KinEng = 640.3592 Temp = 295.6338 +PotEng = -4021.1861 E_bond = 0.7480 E_angle = 4.8274 +E_dihed = 1.2268 E_impro = 0.0000 E_vdwl = 752.4296 +E_coul = 14743.9350 E_long = -19524.3528 Press = -418.7420 +Volume = 11081.4707 +SHAKE stats (type/ave/delta) on step 2095000 + 2 1.08994 3.80041e-07 + 4 0.944944 0 + 5 0.999942 4.62742e-06 + 6 109.47 0.000420248 +---------------- Step 2095000 ----- CPU = 7007.4031 (sec) ---------------- +TotEng = -3360.7690 KinEng = 641.4240 Temp = 296.1254 +PotEng = -4002.1930 E_bond = 0.3502 E_angle = 4.8183 +E_dihed = 2.6310 E_impro = 0.0000 E_vdwl = 775.8055 +E_coul = 14739.1079 E_long = -19524.9059 Press = 7.2384 +Volume = 11133.0606 +SHAKE stats (type/ave/delta) on step 2100000 + 2 1.09002 4.43953e-07 + 4 0.945013 0 + 5 1.00001 5.15355e-06 + 6 109.47 0.000513606 +---------------- Step 2100000 ----- CPU = 7024.5299 (sec) ---------------- +TotEng = -3399.5967 KinEng = 623.0464 Temp = 287.6410 +PotEng = -4022.6431 E_bond = 0.2302 E_angle = 6.9758 +E_dihed = 0.4473 E_impro = 0.0000 E_vdwl = 783.7352 +E_coul = 14711.9181 E_long = -19525.9496 Press = -238.2940 +Volume = 11098.8240 +SHAKE stats (type/ave/delta) on step 2105000 + 2 1.08986 3.10118e-07 + 4 0.944879 0 + 5 0.999873 4.46806e-06 + 6 109.47 0.000378889 +---------------- Step 2105000 ----- CPU = 7041.7186 (sec) ---------------- +TotEng = -3395.9837 KinEng = 645.8999 Temp = 298.1918 +PotEng = -4041.8837 E_bond = 1.0353 E_angle = 2.0640 +E_dihed = 0.8545 E_impro = 0.0000 E_vdwl = 727.3026 +E_coul = 14752.1231 E_long = -19525.2632 Press = -1110.1519 +Volume = 10948.2781 +SHAKE stats (type/ave/delta) on step 2110000 + 2 1.08997 7.28656e-07 + 4 0.94497 0 + 5 0.999969 3.70945e-06 + 6 109.47 0.00038149 +---------------- Step 2110000 ----- CPU = 7059.2200 (sec) ---------------- +TotEng = -3353.9419 KinEng = 640.0573 Temp = 295.4944 +PotEng = -3993.9992 E_bond = 0.4019 E_angle = 6.8726 +E_dihed = 0.3116 E_impro = 0.0000 E_vdwl = 776.0306 +E_coul = 14748.6092 E_long = -19526.2251 Press = 344.0700 +Volume = 10869.8014 +SHAKE stats (type/ave/delta) on step 2115000 + 2 1.09002 3.63994e-06 + 4 0.945019 0 + 5 1.00002 5.59969e-06 + 6 109.47 0.000540688 +---------------- Step 2115000 ----- CPU = 7076.8185 (sec) ---------------- +TotEng = -3320.7190 KinEng = 702.9861 Temp = 324.5467 +PotEng = -4023.7051 E_bond = 1.0531 E_angle = 3.8440 +E_dihed = 0.7679 E_impro = 0.0000 E_vdwl = 757.7845 +E_coul = 14736.4647 E_long = -19523.6194 Press = -413.7079 +Volume = 11151.8436 +SHAKE stats (type/ave/delta) on step 2120000 + 2 1.09003 6.01434e-08 + 4 0.945022 0 + 5 1.00002 4.21365e-06 + 6 109.47 0.000355023 +---------------- Step 2120000 ----- CPU = 7094.3836 (sec) ---------------- +TotEng = -3358.6939 KinEng = 628.1869 Temp = 290.0142 +PotEng = -3986.8808 E_bond = 0.0809 E_angle = 3.8909 +E_dihed = 0.4737 E_impro = 0.0000 E_vdwl = 756.3214 +E_coul = 14776.4791 E_long = -19524.1267 Press = -77.0750 +Volume = 10988.4758 +SHAKE stats (type/ave/delta) on step 2125000 + 2 1.09004 1.39688e-06 + 4 0.945033 0 + 5 1.00004 8.36892e-06 + 6 109.47 0.000637547 +---------------- Step 2125000 ----- CPU = 7110.9041 (sec) ---------------- +TotEng = -3357.8357 KinEng = 672.5182 Temp = 310.4806 +PotEng = -4030.3539 E_bond = 0.3069 E_angle = 4.3198 +E_dihed = 0.4194 E_impro = 0.0000 E_vdwl = 799.1236 +E_coul = 14685.4235 E_long = -19519.9470 Press = 474.1666 +Volume = 11098.2660 +SHAKE stats (type/ave/delta) on step 2130000 + 2 1.08989 7.50751e-07 + 4 0.944907 0 + 5 0.999902 4.48291e-06 + 6 109.47 0.00043819 +---------------- Step 2130000 ----- CPU = 7126.0762 (sec) ---------------- +TotEng = -3451.2447 KinEng = 621.3881 Temp = 286.8754 +PotEng = -4072.6328 E_bond = 0.3143 E_angle = 5.0840 +E_dihed = 0.1145 E_impro = 0.0000 E_vdwl = 752.6863 +E_coul = 14691.2643 E_long = -19522.0962 Press = -676.1134 +Volume = 10890.6550 +SHAKE stats (type/ave/delta) on step 2135000 + 2 1.09011 2.11322e-06 + 4 0.945094 0 + 5 1.0001 7.09857e-06 + 6 109.47 0.000725092 +---------------- Step 2135000 ----- CPU = 7141.1543 (sec) ---------------- +TotEng = -3348.0534 KinEng = 654.3065 Temp = 302.0728 +PotEng = -4002.3599 E_bond = 0.1847 E_angle = 3.1717 +E_dihed = 0.1816 E_impro = 0.0000 E_vdwl = 768.4698 +E_coul = 14749.8712 E_long = -19524.2390 Press = -2.7210 +Volume = 11152.4215 +SHAKE stats (type/ave/delta) on step 2140000 + 2 1.09005 9.04001e-07 + 4 0.945042 0 + 5 1.00005 1.01002e-05 + 6 109.47 0.000528545 +---------------- Step 2140000 ----- CPU = 7156.4423 (sec) ---------------- +TotEng = -3379.6237 KinEng = 615.0269 Temp = 283.9387 +PotEng = -3994.6507 E_bond = 0.1706 E_angle = 6.0624 +E_dihed = 1.6325 E_impro = 0.0000 E_vdwl = 790.8089 +E_coul = 14729.1613 E_long = -19522.4863 Press = 641.2852 +Volume = 10966.6597 +SHAKE stats (type/ave/delta) on step 2145000 + 2 1.09 2.7391e-06 + 4 0.945 0 + 5 1 2.09252e-05 + 6 109.47 0.00153386 +---------------- Step 2145000 ----- CPU = 7172.2689 (sec) ---------------- +TotEng = -3331.2090 KinEng = 676.4462 Temp = 312.2941 +PotEng = -4007.6553 E_bond = 0.2920 E_angle = 9.0816 +E_dihed = 0.9216 E_impro = 0.0000 E_vdwl = 694.6891 +E_coul = 14808.7487 E_long = -19521.3884 Press = -1302.1390 +Volume = 11054.6601 +SHAKE stats (type/ave/delta) on step 2150000 + 2 1.09005 4.022e-06 + 4 0.945046 0 + 5 1.00005 1.29247e-05 + 6 109.47 0.000716936 +---------------- Step 2150000 ----- CPU = 7188.5784 (sec) ---------------- +TotEng = -3340.9549 KinEng = 668.3069 Temp = 308.5364 +PotEng = -4009.2619 E_bond = 0.2767 E_angle = 4.4910 +E_dihed = 0.1107 E_impro = 0.0000 E_vdwl = 734.4168 +E_coul = 14775.9905 E_long = -19524.5475 Press = -971.9506 +Volume = 11335.0670 +SHAKE stats (type/ave/delta) on step 2155000 + 2 1.08996 1.0202e-06 + 4 0.944965 0 + 5 0.999963 5.72661e-06 + 6 109.47 0.000677354 +---------------- Step 2155000 ----- CPU = 7204.9535 (sec) ---------------- +TotEng = -3324.2290 KinEng = 666.6399 Temp = 307.7668 +PotEng = -3990.8689 E_bond = 0.1825 E_angle = 5.1502 +E_dihed = 1.8244 E_impro = 0.0000 E_vdwl = 766.3945 +E_coul = 14760.0167 E_long = -19524.4372 Press = 115.9336 +Volume = 11113.4450 +SHAKE stats (type/ave/delta) on step 2160000 + 2 1.09001 1.08481e-06 + 4 0.945007 0 + 5 1.00001 7.71542e-06 + 6 109.47 0.000775882 +---------------- Step 2160000 ----- CPU = 7221.4762 (sec) ---------------- +TotEng = -3332.6393 KinEng = 698.9042 Temp = 322.6622 +PotEng = -4031.5436 E_bond = 0.8156 E_angle = 3.9574 +E_dihed = 0.3880 E_impro = 0.0000 E_vdwl = 813.4880 +E_coul = 14675.6290 E_long = -19525.8216 Press = 1563.3165 +Volume = 10799.4450 +SHAKE stats (type/ave/delta) on step 2165000 + 2 1.08994 1.75257e-06 + 4 0.944945 0 + 5 0.999942 6.71263e-06 + 6 109.47 0.000806961 +---------------- Step 2165000 ----- CPU = 7238.0475 (sec) ---------------- +TotEng = -3367.0269 KinEng = 630.2441 Temp = 290.9640 +PotEng = -3997.2710 E_bond = 1.4872 E_angle = 3.3062 +E_dihed = 0.5196 E_impro = 0.0000 E_vdwl = 774.9145 +E_coul = 14745.3559 E_long = -19522.8545 Press = 751.6042 +Volume = 10730.7561 +SHAKE stats (type/ave/delta) on step 2170000 + 2 1.08993 1.38216e-06 + 4 0.944943 0 + 5 0.999941 6.91707e-06 + 6 109.47 0.00060104 +---------------- Step 2170000 ----- CPU = 7254.6939 (sec) ---------------- +TotEng = -3440.3684 KinEng = 629.5128 Temp = 290.6264 +PotEng = -4069.8811 E_bond = 0.3147 E_angle = 3.6641 +E_dihed = 0.5149 E_impro = 0.0000 E_vdwl = 746.8500 +E_coul = 14705.3203 E_long = -19526.5451 Press = -811.2938 +Volume = 10976.9491 +SHAKE stats (type/ave/delta) on step 2175000 + 2 1.09 6.67501e-07 + 4 0.945004 0 + 5 1 4.29501e-06 + 6 109.47 0.000409526 +---------------- Step 2175000 ----- CPU = 7271.1764 (sec) ---------------- +TotEng = -3469.8236 KinEng = 630.1748 Temp = 290.9320 +PotEng = -4099.9985 E_bond = 0.1305 E_angle = 6.4855 +E_dihed = 0.9457 E_impro = 0.0000 E_vdwl = 787.1722 +E_coul = 14630.7723 E_long = -19525.5046 Press = -188.9743 +Volume = 11061.0218 +SHAKE stats (type/ave/delta) on step 2180000 + 2 1.09005 8.62991e-07 + 4 0.945044 1.66533e-15 + 5 1.00005 9.05559e-06 + 6 109.47 0.000756522 +---------------- Step 2180000 ----- CPU = 7287.1434 (sec) ---------------- +TotEng = -3398.8676 KinEng = 634.3167 Temp = 292.8442 +PotEng = -4033.1843 E_bond = 1.2974 E_angle = 3.9600 +E_dihed = 1.1222 E_impro = 0.0000 E_vdwl = 765.7818 +E_coul = 14719.2805 E_long = -19524.6262 Press = 281.9714 +Volume = 10697.7050 +SHAKE stats (type/ave/delta) on step 2185000 + 2 1.08995 2.52484e-06 + 4 0.944958 0 + 5 0.999956 7.60722e-06 + 6 109.47 0.00100897 +---------------- Step 2185000 ----- CPU = 7303.0680 (sec) ---------------- +TotEng = -3399.5591 KinEng = 646.5028 Temp = 298.4701 +PotEng = -4046.0619 E_bond = 1.0313 E_angle = 2.9524 +E_dihed = 1.1550 E_impro = 0.0000 E_vdwl = 793.5096 +E_coul = 14680.4549 E_long = -19525.1651 Press = 465.2516 +Volume = 10894.3215 +SHAKE stats (type/ave/delta) on step 2190000 + 2 1.09004 2.50931e-06 + 4 0.945038 0 + 5 1.00004 1.17136e-05 + 6 109.47 0.00113562 +---------------- Step 2190000 ----- CPU = 7319.4564 (sec) ---------------- +TotEng = -3362.1308 KinEng = 654.0801 Temp = 301.9683 +PotEng = -4016.2109 E_bond = 0.0471 E_angle = 3.6751 +E_dihed = 0.2707 E_impro = 0.0000 E_vdwl = 738.6552 +E_coul = 14765.5484 E_long = -19524.4074 Press = -448.7547 +Volume = 11001.4083 +SHAKE stats (type/ave/delta) on step 2195000 + 2 1.08991 3.33523e-07 + 4 0.944923 0 + 5 0.99992 5.25494e-06 + 6 109.47 0.000356608 +---------------- Step 2195000 ----- CPU = 7336.7628 (sec) ---------------- +TotEng = -3365.7916 KinEng = 647.7705 Temp = 299.0554 +PotEng = -4013.5620 E_bond = 1.4676 E_angle = 4.8451 +E_dihed = 0.5588 E_impro = 0.0000 E_vdwl = 754.2631 +E_coul = 14750.8128 E_long = -19525.5095 Press = -271.6425 +Volume = 11009.0411 +SHAKE stats (type/ave/delta) on step 2200000 + 2 1.09008 1.63836e-07 + 4 0.945069 0 + 5 1.00007 4.47489e-06 + 6 109.47 0.000447775 +---------------- Step 2200000 ----- CPU = 7353.6484 (sec) ---------------- +TotEng = -3369.9160 KinEng = 640.1175 Temp = 295.5222 +PotEng = -4010.0335 E_bond = 0.0814 E_angle = 2.2880 +E_dihed = 0.4768 E_impro = 0.0000 E_vdwl = 701.5683 +E_coul = 14808.9002 E_long = -19523.3482 Press = -1385.0053 +Volume = 11071.9891 +SHAKE stats (type/ave/delta) on step 2205000 + 2 1.08986 1.40417e-06 + 4 0.944883 0 + 5 0.999876 6.48709e-06 + 6 109.47 0.000537868 +---------------- Step 2205000 ----- CPU = 7370.4115 (sec) ---------------- +TotEng = -3382.8664 KinEng = 634.0431 Temp = 292.7179 +PotEng = -4016.9095 E_bond = 1.3530 E_angle = 3.5088 +E_dihed = 0.3763 E_impro = 0.0000 E_vdwl = 774.2741 +E_coul = 14728.6022 E_long = -19525.0239 Press = 239.3187 +Volume = 10983.1890 +SHAKE stats (type/ave/delta) on step 2210000 + 2 1.09002 1.20484e-06 + 4 0.945018 0 + 5 1.00002 6.56433e-06 + 6 109.47 0.000534088 +---------------- Step 2210000 ----- CPU = 7387.6549 (sec) ---------------- +TotEng = -3456.9988 KinEng = 617.9761 Temp = 285.3002 +PotEng = -4074.9749 E_bond = 0.3347 E_angle = 2.2581 +E_dihed = 0.3391 E_impro = 0.0000 E_vdwl = 784.8147 +E_coul = 14661.4542 E_long = -19524.1757 Press = -118.3040 +Volume = 10952.6610 +SHAKE stats (type/ave/delta) on step 2215000 + 2 1.08998 5.29171e-06 + 4 0.944986 0 + 5 0.999985 1.7662e-05 + 6 109.47 0.00114476 +---------------- Step 2215000 ----- CPU = 7405.0266 (sec) ---------------- +TotEng = -3329.0436 KinEng = 667.7175 Temp = 308.2643 +PotEng = -3996.7611 E_bond = 0.8195 E_angle = 3.2551 +E_dihed = 0.1884 E_impro = 0.0000 E_vdwl = 744.5245 +E_coul = 14780.8211 E_long = -19526.3698 Press = -413.5902 +Volume = 11273.5372 +SHAKE stats (type/ave/delta) on step 2220000 + 2 1.09003 2.78121e-06 + 4 0.945026 0 + 5 1.00003 7.07922e-06 + 6 109.47 0.00058961 +---------------- Step 2220000 ----- CPU = 7422.5030 (sec) ---------------- +TotEng = -3417.5170 KinEng = 643.4033 Temp = 297.0392 +PotEng = -4060.9203 E_bond = 0.6463 E_angle = 3.0264 +E_dihed = 1.1957 E_impro = 0.0000 E_vdwl = 795.4078 +E_coul = 14664.3846 E_long = -19525.5811 Press = 351.0519 +Volume = 10964.0263 +SHAKE stats (type/ave/delta) on step 2225000 + 2 1.08991 6.8462e-07 + 4 0.944923 0 + 5 0.99992 4.46818e-06 + 6 109.47 0.000392355 +---------------- Step 2225000 ----- CPU = 7440.6553 (sec) ---------------- +TotEng = -3411.7842 KinEng = 649.5257 Temp = 299.8657 +PotEng = -4061.3100 E_bond = 1.1757 E_angle = 1.6490 +E_dihed = 0.4729 E_impro = 0.0000 E_vdwl = 750.7067 +E_coul = 14708.7218 E_long = -19524.0361 Press = -937.6702 +Volume = 11049.5744 +SHAKE stats (type/ave/delta) on step 2230000 + 2 1.09001 1.25565e-06 + 4 0.945012 1.66533e-15 + 5 1.00001 6.00831e-06 + 6 109.47 0.000613512 +---------------- Step 2230000 ----- CPU = 7457.8768 (sec) ---------------- +TotEng = -3342.8238 KinEng = 691.7660 Temp = 319.3667 +PotEng = -4034.5898 E_bond = 2.8983 E_angle = 4.2297 +E_dihed = 0.1657 E_impro = 0.0000 E_vdwl = 744.4355 +E_coul = 14737.0888 E_long = -19523.4077 Press = -918.0102 +Volume = 11175.0908 +SHAKE stats (type/ave/delta) on step 2235000 + 2 1.09005 2.09696e-07 + 4 0.945046 1.22125e-15 + 5 1.00005 4.89321e-06 + 6 109.47 0.000432911 +---------------- Step 2235000 ----- CPU = 7475.7196 (sec) ---------------- +TotEng = -3419.2777 KinEng = 635.6317 Temp = 293.4513 +PotEng = -4054.9094 E_bond = 1.5120 E_angle = 5.3933 +E_dihed = 0.4271 E_impro = 0.0000 E_vdwl = 761.9466 +E_coul = 14700.9921 E_long = -19525.1804 Press = -223.8503 +Volume = 10771.7565 +SHAKE stats (type/ave/delta) on step 2240000 + 2 1.08991 2.39835e-06 + 4 0.944922 0 + 5 0.999919 6.51317e-06 + 6 109.47 0.000553718 +---------------- Step 2240000 ----- CPU = 7492.8545 (sec) ---------------- +TotEng = -3316.8877 KinEng = 657.5131 Temp = 303.5532 +PotEng = -3974.4009 E_bond = 0.2509 E_angle = 5.7872 +E_dihed = 0.6543 E_impro = 0.0000 E_vdwl = 757.4825 +E_coul = 14785.3174 E_long = -19523.8931 Press = 213.4120 +Volume = 11010.6301 +SHAKE stats (type/ave/delta) on step 2245000 + 2 1.0899 7.95115e-07 + 4 0.944909 0 + 5 0.999904 4.85049e-06 + 6 109.47 0.000477436 +---------------- Step 2245000 ----- CPU = 7510.0344 (sec) ---------------- +TotEng = -3377.0762 KinEng = 671.6469 Temp = 310.0784 +PotEng = -4048.7231 E_bond = 0.4786 E_angle = 5.2104 +E_dihed = 1.2317 E_impro = 0.0000 E_vdwl = 811.0081 +E_coul = 14660.2509 E_long = -19526.9028 Press = 634.6452 +Volume = 11058.1359 +SHAKE stats (type/ave/delta) on step 2250000 + 2 1.09008 2.37584e-06 + 4 0.945067 0 + 5 1.00007 1.24831e-05 + 6 109.47 0.000688337 +---------------- Step 2250000 ----- CPU = 7527.4255 (sec) ---------------- +TotEng = -3415.6311 KinEng = 620.1605 Temp = 286.3087 +PotEng = -4035.7916 E_bond = 0.0073 E_angle = 3.4544 +E_dihed = 2.0128 E_impro = 0.0000 E_vdwl = 765.8996 +E_coul = 14717.8608 E_long = -19525.0264 Press = -196.7652 +Volume = 10962.1762 +SHAKE stats (type/ave/delta) on step 2255000 + 2 1.08996 5.43887e-07 + 4 0.944967 0 + 5 0.999966 4.99675e-06 + 6 109.47 0.000483831 +---------------- Step 2255000 ----- CPU = 7543.6818 (sec) ---------------- +TotEng = -3372.1546 KinEng = 661.6780 Temp = 305.4760 +PotEng = -4033.8326 E_bond = 0.4658 E_angle = 3.6639 +E_dihed = 0.0728 E_impro = 0.0000 E_vdwl = 773.0667 +E_coul = 14712.1688 E_long = -19523.2705 Press = 108.5527 +Volume = 10940.8818 +SHAKE stats (type/ave/delta) on step 2260000 + 2 1.08998 2.05938e-06 + 4 0.944985 0 + 5 0.999985 5.92273e-06 + 6 109.47 0.000753611 +---------------- Step 2260000 ----- CPU = 7559.5370 (sec) ---------------- +TotEng = -3342.3663 KinEng = 653.0789 Temp = 301.5061 +PotEng = -3995.4453 E_bond = 0.0171 E_angle = 4.0003 +E_dihed = 0.5917 E_impro = 0.0000 E_vdwl = 776.4476 +E_coul = 14746.7028 E_long = -19523.2048 Press = 231.7422 +Volume = 11079.2112 +SHAKE stats (type/ave/delta) on step 2265000 + 2 1.08998 1.50027e-06 + 4 0.944987 0 + 5 0.999987 4.31318e-06 + 6 109.47 0.00036787 +---------------- Step 2265000 ----- CPU = 7575.4233 (sec) ---------------- +TotEng = -3327.4005 KinEng = 681.4681 Temp = 314.6125 +PotEng = -4008.8686 E_bond = 0.3567 E_angle = 4.9960 +E_dihed = 2.3923 E_impro = 0.0000 E_vdwl = 746.4300 +E_coul = 14758.8299 E_long = -19521.8735 Press = 54.7403 +Volume = 10808.9322 +SHAKE stats (type/ave/delta) on step 2270000 + 2 1.08996 5.89205e-07 + 4 0.944962 0 + 5 0.999961 5.9866e-06 + 6 109.47 0.000459733 +---------------- Step 2270000 ----- CPU = 7591.4221 (sec) ---------------- +TotEng = -3399.7965 KinEng = 600.7652 Temp = 277.3545 +PotEng = -4000.5616 E_bond = 0.4610 E_angle = 2.8930 +E_dihed = 1.1930 E_impro = 0.0000 E_vdwl = 763.1450 +E_coul = 14754.6997 E_long = -19522.9534 Press = 260.8079 +Volume = 10855.2044 +SHAKE stats (type/ave/delta) on step 2275000 + 2 1.08996 1.80698e-06 + 4 0.944967 0 + 5 0.999966 1.60425e-05 + 6 109.47 0.00121607 +---------------- Step 2275000 ----- CPU = 7607.4165 (sec) ---------------- +TotEng = -3351.3263 KinEng = 650.2607 Temp = 300.2050 +PotEng = -4001.5870 E_bond = 0.0779 E_angle = 1.2239 +E_dihed = 0.0827 E_impro = 0.0000 E_vdwl = 741.8126 +E_coul = 14780.5831 E_long = -19525.3672 Press = -617.6337 +Volume = 11216.5405 +SHAKE stats (type/ave/delta) on step 2280000 + 2 1.09 4.3796e-07 + 4 0.945 0 + 5 1 6.7495e-06 + 6 109.47 0.000606573 +---------------- Step 2280000 ----- CPU = 7624.3831 (sec) ---------------- +TotEng = -3416.4506 KinEng = 625.9926 Temp = 289.0012 +PotEng = -4042.4431 E_bond = 0.0299 E_angle = 3.1447 +E_dihed = 0.4727 E_impro = 0.0000 E_vdwl = 781.6755 +E_coul = 14695.7909 E_long = -19523.5569 Press = 199.5977 +Volume = 10965.2360 +SHAKE stats (type/ave/delta) on step 2285000 + 2 1.09011 1.29915e-06 + 4 0.945091 0 + 5 1.0001 8.79736e-06 + 6 109.47 0.000725353 +---------------- Step 2285000 ----- CPU = 7641.6276 (sec) ---------------- +TotEng = -3400.6935 KinEng = 636.0727 Temp = 293.6549 +PotEng = -4036.7662 E_bond = 0.8570 E_angle = 2.1738 +E_dihed = 1.0121 E_impro = 0.0000 E_vdwl = 742.4221 +E_coul = 14740.8050 E_long = -19524.0363 Press = -821.9771 +Volume = 11041.7466 +SHAKE stats (type/ave/delta) on step 2290000 + 2 1.08983 4.48892e-07 + 4 0.944855 0 + 5 0.999847 3.8455e-06 + 6 109.47 0.000361219 +---------------- Step 2290000 ----- CPU = 7658.8036 (sec) ---------------- +TotEng = -3373.7777 KinEng = 671.2037 Temp = 309.8738 +PotEng = -4044.9814 E_bond = 0.0778 E_angle = 2.4518 +E_dihed = 0.2016 E_impro = 0.0000 E_vdwl = 773.2252 +E_coul = 14702.5294 E_long = -19523.4672 Press = 351.5607 +Volume = 10767.6354 +SHAKE stats (type/ave/delta) on step 2295000 + 2 1.09001 9.32835e-08 + 4 0.945006 0 + 5 1.00001 4.04803e-06 + 6 109.47 0.00036962 +---------------- Step 2295000 ----- CPU = 7676.6226 (sec) ---------------- +TotEng = -3341.0923 KinEng = 660.3695 Temp = 304.8720 +PotEng = -4001.4619 E_bond = 0.4047 E_angle = 3.0693 +E_dihed = 1.3052 E_impro = 0.0000 E_vdwl = 769.0327 +E_coul = 14746.0427 E_long = -19521.3165 Press = 267.3597 +Volume = 10854.3910 +SHAKE stats (type/ave/delta) on step 2300000 + 2 1.08999 9.64321e-07 + 4 0.944995 0 + 5 0.999995 7.41289e-06 + 6 109.47 0.000568952 +---------------- Step 2300000 ----- CPU = 7693.9009 (sec) ---------------- +TotEng = -3399.9520 KinEng = 621.2770 Temp = 286.8241 +PotEng = -4021.2290 E_bond = 0.2563 E_angle = 2.6865 +E_dihed = 0.6389 E_impro = 0.0000 E_vdwl = 727.4045 +E_coul = 14774.0689 E_long = -19526.2841 Press = -1132.4637 +Volume = 11256.1706 +SHAKE stats (type/ave/delta) on step 2305000 + 2 1.08998 2.13698e-06 + 4 0.944985 0 + 5 0.999985 5.21219e-06 + 6 109.47 0.000537912 +---------------- Step 2305000 ----- CPU = 7711.0902 (sec) ---------------- +TotEng = -3358.8128 KinEng = 682.4018 Temp = 315.0436 +PotEng = -4041.2146 E_bond = 0.1290 E_angle = 4.0630 +E_dihed = 1.2727 E_impro = 0.0000 E_vdwl = 775.6084 +E_coul = 14702.6465 E_long = -19524.9343 Press = 37.4256 +Volume = 11049.8833 +SHAKE stats (type/ave/delta) on step 2310000 + 2 1.08996 1.23584e-06 + 4 0.944963 0 + 5 0.999962 4.09401e-06 + 6 109.47 0.00049623 +---------------- Step 2310000 ----- CPU = 7728.0658 (sec) ---------------- +TotEng = -3360.9080 KinEng = 617.9330 Temp = 285.2803 +PotEng = -3978.8410 E_bond = 1.4262 E_angle = 3.6983 +E_dihed = 0.0867 E_impro = 0.0000 E_vdwl = 754.2350 +E_coul = 14787.9117 E_long = -19526.1990 Press = -83.8341 +Volume = 11154.6890 +SHAKE stats (type/ave/delta) on step 2315000 + 2 1.08991 2.68502e-07 + 4 0.944924 0 + 5 0.99992 4.92924e-06 + 6 109.47 0.000364364 +---------------- Step 2315000 ----- CPU = 7744.5389 (sec) ---------------- +TotEng = -3380.7274 KinEng = 667.6914 Temp = 308.2522 +PotEng = -4048.4187 E_bond = 1.0426 E_angle = 5.3748 +E_dihed = 0.3250 E_impro = 0.0000 E_vdwl = 797.6668 +E_coul = 14672.5530 E_long = -19525.3809 Press = 453.3364 +Volume = 10954.8819 +SHAKE stats (type/ave/delta) on step 2320000 + 2 1.08997 3.1966e-06 4 0.944974 0 - 5 0.999973 5.93195e-06 - 6 109.47 0.000586154 ----------------- Step 2495000 ----- CPU = 7015.7709 (sec) ---------------- -TotEng = -3368.7690 KinEng = 626.7835 Temp = 289.3664 -PotEng = -3995.5525 E_bond = 0.1688 E_angle = 3.4765 -E_dihed = 0.8597 E_impro = 0.0000 E_vdwl = 746.0156 -E_coul = 14737.3045 E_long = -19483.3776 Press = -543.9777 -Volume = 11275.2934 + 5 0.999974 6.81053e-06 + 6 109.47 0.000768356 +---------------- Step 2320000 ----- CPU = 7761.4044 (sec) ---------------- +TotEng = -3368.8714 KinEng = 674.6270 Temp = 311.4542 +PotEng = -4043.4984 E_bond = 1.1388 E_angle = 5.2463 +E_dihed = 1.6567 E_impro = 0.0000 E_vdwl = 752.4293 +E_coul = 14721.7746 E_long = -19525.7443 Press = -427.4773 +Volume = 10993.5787 +SHAKE stats (type/ave/delta) on step 2325000 + 2 1.09009 2.07192e-06 + 4 0.945074 0 + 5 1.00008 6.17944e-06 + 6 109.47 0.00049149 +---------------- Step 2325000 ----- CPU = 7778.2763 (sec) ---------------- +TotEng = -3414.6586 KinEng = 634.7394 Temp = 293.0393 +PotEng = -4049.3980 E_bond = 0.2845 E_angle = 3.7730 +E_dihed = 0.0399 E_impro = 0.0000 E_vdwl = 754.4113 +E_coul = 14716.7735 E_long = -19524.6802 Press = -98.3885 +Volume = 10555.3246 +SHAKE stats (type/ave/delta) on step 2330000 + 2 1.08996 9.07514e-07 + 4 0.94497 0 + 5 0.999968 3.63818e-06 + 6 109.47 0.000354044 +---------------- Step 2330000 ----- CPU = 7796.0374 (sec) ---------------- +TotEng = -3368.9121 KinEng = 660.0258 Temp = 304.7133 +PotEng = -4028.9379 E_bond = 0.4773 E_angle = 4.1917 +E_dihed = 0.6033 E_impro = 0.0000 E_vdwl = 752.7427 +E_coul = 14738.5713 E_long = -19525.5241 Press = -25.7537 +Volume = 10733.8236 +SHAKE stats (type/ave/delta) on step 2335000 + 2 1.09003 1.64657e-06 + 4 0.945023 0 + 5 1.00002 8.99136e-06 + 6 109.47 0.00073786 +---------------- Step 2335000 ----- CPU = 7812.6702 (sec) ---------------- +TotEng = -3344.9516 KinEng = 646.3029 Temp = 298.3778 +PotEng = -3991.2545 E_bond = 0.0519 E_angle = 2.3062 +E_dihed = 0.1041 E_impro = 0.0000 E_vdwl = 717.8616 +E_coul = 14813.2607 E_long = -19524.8390 Press = -525.4858 +Volume = 10946.2165 +SHAKE stats (type/ave/delta) on step 2340000 + 2 1.09008 2.85029e-07 + 4 0.945069 0 + 5 1.00007 4.68959e-06 + 6 109.47 0.000406733 +---------------- Step 2340000 ----- CPU = 7829.5239 (sec) ---------------- +TotEng = -3419.1697 KinEng = 652.1707 Temp = 301.0868 +PotEng = -4071.3404 E_bond = 0.1184 E_angle = 3.7498 +E_dihed = 0.3422 E_impro = 0.0000 E_vdwl = 786.5298 +E_coul = 14662.9515 E_long = -19525.0321 Press = -361.6710 +Volume = 11008.9967 +SHAKE stats (type/ave/delta) on step 2345000 + 2 1.09003 1.83286e-06 + 4 0.945029 0 + 5 1.00003 1.09152e-05 + 6 109.47 0.00110948 +---------------- Step 2345000 ----- CPU = 7846.8389 (sec) ---------------- +TotEng = -3385.9796 KinEng = 652.5993 Temp = 301.2847 +PotEng = -4038.5789 E_bond = 0.3419 E_angle = 3.3658 +E_dihed = 1.0882 E_impro = 0.0000 E_vdwl = 750.7891 +E_coul = 14730.9367 E_long = -19525.1007 Press = -593.3557 +Volume = 11073.2603 +SHAKE stats (type/ave/delta) on step 2350000 + 2 1.09 3.27511e-06 + 4 0.945004 0 + 5 1 7.16436e-06 + 6 109.47 0.000848847 +---------------- Step 2350000 ----- CPU = 7864.4738 (sec) ---------------- +TotEng = -3322.7004 KinEng = 672.5974 Temp = 310.5172 +PotEng = -3995.2978 E_bond = 0.1017 E_angle = 2.1572 +E_dihed = 0.4190 E_impro = 0.0000 E_vdwl = 691.0776 +E_coul = 14834.8544 E_long = -19523.9078 Press = -1024.0783 +Volume = 10880.0503 +SHAKE stats (type/ave/delta) on step 2355000 + 2 1.0901 8.42599e-08 + 4 0.945083 0 + 5 1.00009 3.81834e-06 + 6 109.47 0.000354101 +---------------- Step 2355000 ----- CPU = 7881.5029 (sec) ---------------- +TotEng = -3383.0976 KinEng = 659.5790 Temp = 304.5070 +PotEng = -4042.6766 E_bond = 0.1701 E_angle = 3.7119 +E_dihed = 1.4067 E_impro = 0.0000 E_vdwl = 761.3503 +E_coul = 14712.6489 E_long = -19521.9646 Press = -40.9587 +Volume = 10753.0607 +SHAKE stats (type/ave/delta) on step 2360000 + 2 1.09011 4.02983e-06 + 4 0.945095 0 + 5 1.0001 1.39973e-05 + 6 109.47 0.000911942 +---------------- Step 2360000 ----- CPU = 7898.5855 (sec) ---------------- +TotEng = -3320.2992 KinEng = 696.4966 Temp = 321.5507 +PotEng = -4016.7958 E_bond = 0.0997 E_angle = 3.2410 +E_dihed = 0.1185 E_impro = 0.0000 E_vdwl = 771.3212 +E_coul = 14731.9029 E_long = -19523.4791 Press = 80.3958 +Volume = 10960.7997 +SHAKE stats (type/ave/delta) on step 2365000 + 2 1.09 8.15296e-07 + 4 0.945003 0 + 5 1 9.56751e-06 + 6 109.47 0.000728504 +---------------- Step 2365000 ----- CPU = 7915.6765 (sec) ---------------- +TotEng = -3311.5648 KinEng = 668.5212 Temp = 308.6353 +PotEng = -3980.0860 E_bond = 0.0370 E_angle = 2.5501 +E_dihed = 0.4897 E_impro = 0.0000 E_vdwl = 762.8404 +E_coul = 14778.4424 E_long = -19524.4456 Press = 284.5654 +Volume = 10963.4946 +SHAKE stats (type/ave/delta) on step 2370000 + 2 1.09001 5.79344e-07 + 4 0.945007 0 + 5 1.00001 3.73951e-06 + 6 109.47 0.000353594 +---------------- Step 2370000 ----- CPU = 7932.6680 (sec) ---------------- +TotEng = -3409.4724 KinEng = 663.7273 Temp = 306.4221 +PotEng = -4073.1997 E_bond = 0.1621 E_angle = 2.1055 +E_dihed = 0.6402 E_impro = 0.0000 E_vdwl = 758.5768 +E_coul = 14688.9133 E_long = -19523.5976 Press = -656.6770 +Volume = 10942.5463 +SHAKE stats (type/ave/delta) on step 2375000 + 2 1.08996 1.10262e-06 + 4 0.944962 0 + 5 0.99996 7.19664e-06 + 6 109.47 0.000404937 +---------------- Step 2375000 ----- CPU = 7949.8744 (sec) ---------------- +TotEng = -3376.5190 KinEng = 647.8837 Temp = 299.1077 +PotEng = -4024.4028 E_bond = 0.2539 E_angle = 3.3075 +E_dihed = 0.1879 E_impro = 0.0000 E_vdwl = 757.9585 +E_coul = 14738.0432 E_long = -19524.1539 Press = -67.0943 +Volume = 10897.4252 +SHAKE stats (type/ave/delta) on step 2380000 + 2 1.08995 9.30097e-07 + 4 0.94496 0 + 5 0.999958 7.76967e-06 + 6 109.47 0.000546457 +---------------- Step 2380000 ----- CPU = 7965.4314 (sec) ---------------- +TotEng = -3368.0751 KinEng = 653.8628 Temp = 301.8680 +PotEng = -4021.9379 E_bond = 1.0994 E_angle = 5.3212 +E_dihed = 0.3266 E_impro = 0.0000 E_vdwl = 763.9498 +E_coul = 14732.5068 E_long = -19525.1418 Press = -109.4376 +Volume = 10944.9510 +SHAKE stats (type/ave/delta) on step 2385000 + 2 1.08987 9.29752e-07 + 4 0.944887 0 + 5 0.999882 5.81673e-06 + 6 109.47 0.000465298 +---------------- Step 2385000 ----- CPU = 7981.1178 (sec) ---------------- +TotEng = -3382.5930 KinEng = 658.3421 Temp = 303.9359 +PotEng = -4040.9350 E_bond = 1.6524 E_angle = 3.4424 +E_dihed = 0.3587 E_impro = 0.0000 E_vdwl = 851.8333 +E_coul = 14627.4539 E_long = -19525.6758 Press = 1670.5634 +Volume = 10955.2415 +SHAKE stats (type/ave/delta) on step 2390000 + 2 1.08993 8.6805e-07 + 4 0.944938 0 + 5 0.999936 5.2948e-06 + 6 109.47 0.000548264 +---------------- Step 2390000 ----- CPU = 7996.9577 (sec) ---------------- +TotEng = -3326.0123 KinEng = 635.7513 Temp = 293.5065 +PotEng = -3961.7637 E_bond = 2.6008 E_angle = 6.0141 +E_dihed = 0.2345 E_impro = 0.0000 E_vdwl = 708.0928 +E_coul = 14846.8489 E_long = -19525.5548 Press = -918.9403 +Volume = 11076.0018 +SHAKE stats (type/ave/delta) on step 2395000 + 2 1.09006 1.32073e-06 + 4 0.945053 0 + 5 1.00006 7.23604e-06 + 6 109.47 0.000699858 +---------------- Step 2395000 ----- CPU = 8012.2923 (sec) ---------------- +TotEng = -3368.2674 KinEng = 660.4014 Temp = 304.8867 +PotEng = -4028.6688 E_bond = 1.2481 E_angle = 1.3343 +E_dihed = 0.4636 E_impro = 0.0000 E_vdwl = 731.9947 +E_coul = 14762.0441 E_long = -19525.7536 Press = -767.8702 +Volume = 11092.4508 +SHAKE stats (type/ave/delta) on step 2400000 + 2 1.09009 3.76484e-07 + 4 0.945075 0 + 5 1.00008 4.71543e-06 + 6 109.47 0.000380906 +---------------- Step 2400000 ----- CPU = 8027.5712 (sec) ---------------- +TotEng = -3309.2793 KinEng = 651.1281 Temp = 300.6055 +PotEng = -3960.4074 E_bond = 0.3629 E_angle = 3.5558 +E_dihed = 0.3627 E_impro = 0.0000 E_vdwl = 762.7789 +E_coul = 14795.1805 E_long = -19522.6481 Press = 399.3323 +Volume = 11034.7281 +SHAKE stats (type/ave/delta) on step 2405000 + 2 1.08997 3.76451e-07 + 4 0.944971 0 + 5 0.99997 7.48701e-06 + 6 109.47 0.000490968 +---------------- Step 2405000 ----- CPU = 8043.9152 (sec) ---------------- +TotEng = -3372.1319 KinEng = 642.2733 Temp = 296.5175 +PotEng = -4014.4053 E_bond = 0.6181 E_angle = 3.0160 +E_dihed = 0.6225 E_impro = 0.0000 E_vdwl = 799.4718 +E_coul = 14706.8003 E_long = -19524.9340 Press = 1320.4242 +Volume = 10597.2101 +SHAKE stats (type/ave/delta) on step 2410000 + 2 1.08994 9.46476e-07 + 4 0.944949 0 + 5 0.999946 5.46698e-06 + 6 109.47 0.000520235 +---------------- Step 2410000 ----- CPU = 8060.4525 (sec) ---------------- +TotEng = -3365.0954 KinEng = 624.2371 Temp = 288.1908 +PotEng = -3989.3325 E_bond = 0.0454 E_angle = 2.2937 +E_dihed = 0.2333 E_impro = 0.0000 E_vdwl = 716.8241 +E_coul = 14814.4698 E_long = -19523.1988 Press = -606.2366 +Volume = 10848.1948 +SHAKE stats (type/ave/delta) on step 2415000 + 2 1.08995 1.13831e-06 + 4 0.94496 0 + 5 0.999959 9.44972e-06 + 6 109.47 0.00104595 +---------------- Step 2415000 ----- CPU = 8077.2743 (sec) ---------------- +TotEng = -3386.0122 KinEng = 623.8781 Temp = 288.0250 +PotEng = -4009.8902 E_bond = 0.4936 E_angle = 3.4138 +E_dihed = 0.7328 E_impro = 0.0000 E_vdwl = 815.3798 +E_coul = 14695.0279 E_long = -19524.9382 Press = 891.1489 +Volume = 11175.5228 +SHAKE stats (type/ave/delta) on step 2420000 + 2 1.09006 3.34295e-07 + 4 0.945056 0 + 5 1.00006 5.35324e-06 + 6 109.47 0.000455373 +---------------- Step 2420000 ----- CPU = 8094.2362 (sec) ---------------- +TotEng = -3428.6159 KinEng = 618.9951 Temp = 285.7707 +PotEng = -4047.6110 E_bond = 0.7419 E_angle = 2.1983 +E_dihed = 1.0029 E_impro = 0.0000 E_vdwl = 821.2706 +E_coul = 14651.0115 E_long = -19523.8362 Press = 939.3754 +Volume = 10923.1823 +SHAKE stats (type/ave/delta) on step 2425000 + 2 1.09016 8.13321e-08 + 4 0.945137 0 + 5 1.00015 3.27208e-06 + 6 109.47 0.000328122 +---------------- Step 2425000 ----- CPU = 8111.2285 (sec) ---------------- +TotEng = -3328.6320 KinEng = 674.6537 Temp = 311.4665 +PotEng = -4003.2857 E_bond = 0.2144 E_angle = 4.3394 +E_dihed = 0.1263 E_impro = 0.0000 E_vdwl = 733.5522 +E_coul = 14783.2063 E_long = -19524.7244 Press = -580.4101 +Volume = 11043.4383 +SHAKE stats (type/ave/delta) on step 2430000 + 2 1.09001 7.08232e-07 + 4 0.945006 0 + 5 1.00001 5.68864e-06 + 6 109.47 0.000449183 +---------------- Step 2430000 ----- CPU = 8127.8547 (sec) ---------------- +TotEng = -3357.4644 KinEng = 650.5124 Temp = 300.3212 +PotEng = -4007.9768 E_bond = 0.5316 E_angle = 3.3694 +E_dihed = 1.5374 E_impro = 0.0000 E_vdwl = 779.4817 +E_coul = 14731.7672 E_long = -19524.6641 Press = 393.2365 +Volume = 10802.2411 +SHAKE stats (type/ave/delta) on step 2435000 + 2 1.08995 2.21424e-06 + 4 0.944958 0 + 5 0.999956 7.35947e-06 + 6 109.47 0.000791174 +---------------- Step 2435000 ----- CPU = 8145.2146 (sec) ---------------- +TotEng = -3403.2345 KinEng = 659.3468 Temp = 304.3998 +PotEng = -4062.5813 E_bond = 0.4899 E_angle = 4.7088 +E_dihed = 0.9247 E_impro = 0.0000 E_vdwl = 809.2569 +E_coul = 14645.0046 E_long = -19522.9663 Press = 666.4326 +Volume = 10960.1427 +SHAKE stats (type/ave/delta) on step 2440000 + 2 1.09002 1.96614e-06 + 4 0.945019 0 + 5 1.00002 7.93351e-06 + 6 109.47 0.000769918 +---------------- Step 2440000 ----- CPU = 8161.9194 (sec) ---------------- +TotEng = -3360.3660 KinEng = 659.6174 Temp = 304.5247 +PotEng = -4019.9834 E_bond = 0.1551 E_angle = 8.6354 +E_dihed = 0.9820 E_impro = 0.0000 E_vdwl = 776.7823 +E_coul = 14716.2670 E_long = -19522.8052 Press = 271.0160 +Volume = 10896.8951 +SHAKE stats (type/ave/delta) on step 2445000 + 2 1.08997 1.95275e-06 + 4 0.944975 0 + 5 0.999975 6.40918e-06 + 6 109.47 0.000567257 +---------------- Step 2445000 ----- CPU = 8179.4648 (sec) ---------------- +TotEng = -3409.5667 KinEng = 623.7699 Temp = 287.9750 +PotEng = -4033.3366 E_bond = 0.3090 E_angle = 4.9227 +E_dihed = 0.7364 E_impro = 0.0000 E_vdwl = 788.8962 +E_coul = 14697.4253 E_long = -19525.6262 Press = 684.1398 +Volume = 10735.0062 +SHAKE stats (type/ave/delta) on step 2450000 + 2 1.09002 4.12206e-06 + 4 0.945019 0 + 5 1.00002 9.45919e-06 + 6 109.47 0.000862958 +---------------- Step 2450000 ----- CPU = 8196.8539 (sec) ---------------- +TotEng = -3353.9753 KinEng = 661.3793 Temp = 305.3382 +PotEng = -4015.3546 E_bond = 0.4021 E_angle = 7.0058 +E_dihed = 0.4128 E_impro = 0.0000 E_vdwl = 701.2734 +E_coul = 14799.0106 E_long = -19523.4594 Press = -1176.6152 +Volume = 11055.0223 +SHAKE stats (type/ave/delta) on step 2455000 + 2 1.08994 1.14116e-06 + 4 0.944944 0 + 5 0.999942 5.28283e-06 + 6 109.47 0.000453238 +---------------- Step 2455000 ----- CPU = 8213.9807 (sec) ---------------- +TotEng = -3332.7907 KinEng = 685.6286 Temp = 316.5333 +PotEng = -4018.4193 E_bond = 0.2638 E_angle = 5.4801 +E_dihed = 0.3360 E_impro = 0.0000 E_vdwl = 760.1796 +E_coul = 14739.3877 E_long = -19524.0665 Press = 56.1842 +Volume = 10913.5152 +SHAKE stats (type/ave/delta) on step 2460000 + 2 1.08999 1.36825e-06 + 4 0.944992 0 + 5 0.999992 5.0658e-06 + 6 109.47 0.000464407 +---------------- Step 2460000 ----- CPU = 8230.9411 (sec) ---------------- +TotEng = -3367.1322 KinEng = 616.9089 Temp = 284.8076 +PotEng = -3984.0412 E_bond = 0.0589 E_angle = 3.0877 +E_dihed = 0.1654 E_impro = 0.0000 E_vdwl = 743.5311 +E_coul = 14794.2782 E_long = -19525.1624 Press = -6.1637 +Volume = 10951.9328 +SHAKE stats (type/ave/delta) on step 2465000 + 2 1.09006 1.67767e-06 + 4 0.94505 0 + 5 1.00005 5.57303e-06 + 6 109.47 0.000462166 +---------------- Step 2465000 ----- CPU = 8247.7893 (sec) ---------------- +TotEng = -3440.7430 KinEng = 617.1934 Temp = 284.9389 +PotEng = -4057.9364 E_bond = 1.2502 E_angle = 2.8815 +E_dihed = 1.0712 E_impro = 0.0000 E_vdwl = 833.7511 +E_coul = 14627.0402 E_long = -19523.9306 Press = 1593.2942 +Volume = 10713.3461 +SHAKE stats (type/ave/delta) on step 2470000 + 2 1.0899 5.35326e-07 + 4 0.944911 0 + 5 0.999906 4.45796e-06 + 6 109.47 0.000374872 +---------------- Step 2470000 ----- CPU = 8264.8736 (sec) ---------------- +TotEng = -3358.4435 KinEng = 646.9547 Temp = 298.6788 +PotEng = -4005.3982 E_bond = 0.4686 E_angle = 2.8292 +E_dihed = 0.3587 E_impro = 0.0000 E_vdwl = 764.9961 +E_coul = 14752.2650 E_long = -19526.3158 Press = 191.0275 +Volume = 10985.2779 +SHAKE stats (type/ave/delta) on step 2475000 + 2 1.08995 2.07454e-06 + 4 0.944956 0 + 5 0.999953 6.28707e-06 + 6 109.47 0.00074402 +---------------- Step 2475000 ----- CPU = 8281.7740 (sec) ---------------- +TotEng = -3349.6428 KinEng = 665.2020 Temp = 307.1030 +PotEng = -4014.8448 E_bond = 0.6141 E_angle = 4.5777 +E_dihed = 0.3922 E_impro = 0.0000 E_vdwl = 813.7039 +E_coul = 14689.8375 E_long = -19523.9702 Press = 972.0023 +Volume = 11089.8628 +SHAKE stats (type/ave/delta) on step 2480000 + 2 1.09013 2.10709e-06 + 4 0.945111 0 + 5 1.00012 5.28726e-06 + 6 109.47 0.000549985 +---------------- Step 2480000 ----- CPU = 8298.2921 (sec) ---------------- +TotEng = -3396.6120 KinEng = 612.9993 Temp = 283.0026 +PotEng = -4009.6113 E_bond = 0.0495 E_angle = 5.0486 +E_dihed = 0.7271 E_impro = 0.0000 E_vdwl = 800.5533 +E_coul = 14710.6880 E_long = -19526.6777 Press = 764.2428 +Volume = 10931.2764 +SHAKE stats (type/ave/delta) on step 2485000 + 2 1.08997 2.40774e-06 + 4 0.944976 0 + 5 0.999976 6.63149e-06 + 6 109.47 0.000853951 +---------------- Step 2485000 ----- CPU = 8315.1937 (sec) ---------------- +TotEng = -3335.2532 KinEng = 663.5231 Temp = 306.3279 +PotEng = -3998.7763 E_bond = 0.0407 E_angle = 5.7371 +E_dihed = 0.9477 E_impro = 0.0000 E_vdwl = 767.9866 +E_coul = 14750.4102 E_long = -19523.8986 Press = 283.9377 +Volume = 11045.6976 +SHAKE stats (type/ave/delta) on step 2490000 + 2 1.08992 2.11742e-06 + 4 0.94493 0 + 5 0.999926 8.55577e-06 + 6 109.47 0.000759038 +---------------- Step 2490000 ----- CPU = 8330.9682 (sec) ---------------- +TotEng = -3328.3075 KinEng = 654.1394 Temp = 301.9957 +PotEng = -3982.4469 E_bond = 0.0283 E_angle = 4.4490 +E_dihed = 0.7149 E_impro = 0.0000 E_vdwl = 769.0748 +E_coul = 14768.6967 E_long = -19525.4106 Press = 57.9365 +Volume = 11118.3115 +SHAKE stats (type/ave/delta) on step 2495000 + 2 1.09004 1.24516e-07 + 4 0.945031 0 + 5 1.00003 3.68079e-06 + 6 109.47 0.000353323 +---------------- Step 2495000 ----- CPU = 8347.1411 (sec) ---------------- +TotEng = -3431.7969 KinEng = 637.8903 Temp = 294.4940 +PotEng = -4069.6872 E_bond = 0.3042 E_angle = 2.4290 +E_dihed = 2.1077 E_impro = 0.0000 E_vdwl = 793.1041 +E_coul = 14657.7688 E_long = -19525.4010 Press = 206.8309 +Volume = 10811.2197 SHAKE stats (type/ave/delta) on step 2500000 - 2 1.0901 1.65544e-06 - 4 0.945087 1.33227e-15 - 5 1.00009 4.70168e-06 - 6 109.47 0.000419489 ----------------- Step 2500000 ----- CPU = 7030.3597 (sec) ---------------- -TotEng = -3418.1649 KinEng = 625.2149 Temp = 288.6422 -PotEng = -4043.3798 E_bond = 0.8096 E_angle = 3.0500 -E_dihed = 1.2222 E_impro = 0.0000 E_vdwl = 771.7240 -E_coul = 14663.4159 E_long = -19483.6015 Press = -89.4154 -Volume = 10872.6230 -Loop time of 7030.36 on 8 procs for 2500000 steps with 1090 atoms + 2 1.09009 2.16912e-06 + 4 0.945081 0 + 5 1.00009 8.43249e-06 + 6 109.47 0.000802281 +---------------- Step 2500000 ----- CPU = 8363.3111 (sec) ---------------- +TotEng = -3407.5670 KinEng = 614.0678 Temp = 283.4959 +PotEng = -4021.6348 E_bond = 0.1065 E_angle = 2.2100 +E_dihed = 1.0090 E_impro = 0.0000 E_vdwl = 694.6476 +E_coul = 14802.9104 E_long = -19522.5184 Press = -1612.9027 +Volume = 11069.8617 +Loop time of 8363.31 on 6 procs for 2500000 steps with 1090 atoms -Pair time (%) = 3631.04 (51.648) -Bond time (%) = 9.26299 (0.131757) -Kspce time (%) = 1280.9 (18.2195) -Neigh time (%) = 488.218 (6.94442) -Comm time (%) = 712.746 (10.1381) -Outpt time (%) = 0.225342 (0.00320527) -Other time (%) = 907.975 (12.9151) +Pair time (%) = 4689.03 (56.0667) +Bond time (%) = 14.1708 (0.16944) +Kspce time (%) = 1290.83 (15.4344) +Neigh time (%) = 690.183 (8.2525) +Comm time (%) = 620.646 (7.42105) +Outpt time (%) = 0.0944748 (0.00112963) +Other time (%) = 1058.36 (12.6548) -FFT time (% of Kspce) = 154.525 (12.0638) -FFT Gflps 3d (1d only) = 4.16819 51.8705 +Nlocal: 181.667 ave 193 max 170 min +Histogram: 1 0 1 0 0 2 1 0 0 1 +Nghost: 4813.33 ave 4893 max 4736 min +Histogram: 1 1 0 0 0 1 2 0 0 1 +Neighs: 64773.3 ave 68618 max 59375 min +Histogram: 1 0 0 1 1 0 0 1 0 2 -Nlocal: 136.25 ave 149 max 128 min -Histogram: 2 1 1 1 0 1 0 0 1 1 -Nghost: 4227 ave 4304 max 4165 min -Histogram: 2 0 2 0 1 0 0 1 1 1 -Neighs: 49472.5 ave 57843 max 44341 min -Histogram: 1 2 1 1 0 2 0 0 0 1 - -Total # of neighbors = 395780 -Ave neighs/atom = 363.101 +Total # of neighbors = 388640 +Ave neighs/atom = 356.55 Ave special neighs/atom = 2.05872 -Neighbor list builds = 206182 -Dangerous builds = 32942 +Neighbor list builds = 206212 +Dangerous builds = 33124 write_restart restart.*.lmp PPPM initialization ... - G vector (1/distance) = 0.267748 + G vector (1/distance) = 0.267244 grid = 12 12 12 stencil order = 5 - estimated absolute RMS force accuracy = 0.025808 - estimated relative force accuracy = 7.772e-05 + estimated absolute RMS force accuracy = 0.026276 + estimated relative force accuracy = 7.91294e-05 using double precision FFTs - 3d grid and FFT values/proc = 2197 288 + 3d grid and FFT values/proc = 2717 288 write_data data.*.lmp PPPM initialization ... - G vector (1/distance) = 0.267748 + G vector (1/distance) = 0.267244 grid = 12 12 12 stencil order = 5 - estimated absolute RMS force accuracy = 0.025808 - estimated relative force accuracy = 7.772e-05 + estimated absolute RMS force accuracy = 0.026276 + estimated relative force accuracy = 7.91294e-05 using double precision FFTs - 3d grid and FFT values/proc = 2197 288 + 3d grid and FFT values/proc = 2717 288 diff --git a/examples/USER/fep/CC-CO/mols/README.md b/examples/USER/fep/CC-CO/mols/README.md new file mode 100644 index 0000000000..4206ccd7fc --- /dev/null +++ b/examples/USER/fep/CC-CO/mols/README.md @@ -0,0 +1,15 @@ +Ethane to Methanol Molecule Files +================================= + +Files necessary to build starting configurations using the +[fftool.py](http://www.github.com/agiliopadua/fftool) utility and +[Packmol](http://www.ime.unicamp.br/~martinez/packmol/), for example: + + fftool.py 1 CC-CO.zmat 360 spce.zmat -r 50 + + packmol < pack.in + + fftool.py 1 CC-CO.zmat 360 spce.zmat -r 50 -l -a + +The resulting `in.lmp` files have to be modified to introduce the free +energy route. diff --git a/examples/USER/fep/CH4-CF4/README.md b/examples/USER/fep/CH4-CF4/README.md new file mode 100644 index 0000000000..583cfdbf36 --- /dev/null +++ b/examples/USER/fep/CH4-CF4/README.md @@ -0,0 +1,57 @@ +Methane to Tetrafluoromethane in Water +====================================== + +Example calculation of the difference in free energy of hydration upon +transforming methane into tetrafluoromethane with LAMMPS using +*compute fep* and *fix adapt*. + +Methane and tetrafluoromethane are represented by the OPLS-AA force +field (1 molecule). Water is represented by the 3-site SPC/E model +(360 molecules). + +The strategy used to perform the alchemical transformation is the +following: + +* The dual topology approach is used, therefore all the atoms of + methane and perfluorommethane are present throughout the simulation, + only some of them are dummy sites at the endpoints of the + transformation. Masses and intramolecular terms (bond lengths, + angles, dihedrals) are not changed. + +* Interactions of sites that are being created (from dummy sites) or + deleted (to become dummy sites) are treated using soft-core verions + of the Lennard-Jones and Coulomb potentials (*pair + lj/cut/coul/long/soft*) in order to avoid singularities. The + exponent of the coupling parameter lambda in the soft-core pair + potentials was in this example n = 1. + +* Eletrostatic charges that are modified are varied linearly from the + initial to the final values. This keeps the overall charge of the + molecule constant, which is good for the long range electrostatics + (the coupling parameter lambda has no effect on the kspace terms). + +The following directories contain input files and results for +calculations using Bennet's acceptance ratio (BAR) method: + +* `bar01` -- Calculation using BAR, 1-step transformation of a CH4 + molecule into CF4. Results in `bar01.lmp` + +* `bar10` -- Calculation using BAR, 1-step transformation of a + CF4 molecule into CH4. Results in `bar10.lmp` + +The Python script `bar.py` found in the `tools` directory can +be used to calculate the free-energy difference corresponding to the +transformation: + + bar.py 300 bar01.lmp bar10.lmp + +The outputs are in kcal/mol and can be compared with the experimental +value of 1.2 kcal/mol and with a simulation value from the literature +(using a different force field): 0.8 kcal/mol +[Gough, Pearlman, Kolmann, J Chem Phys 99 (1993) 9103]. This small +free energy difference is difficult to predict. + +These example calculations are for tutorial purposes only. The results +may not be of research quality (not enough sampling, size of the step +in lambda or of the delta for numerical derivative not optimized, no +evaluation of ideal-gas contributions, etc.) diff --git a/examples/USER/fep/CH4hyd/README.md b/examples/USER/fep/CH4hyd/README similarity index 97% rename from examples/USER/fep/CH4hyd/README.md rename to examples/USER/fep/CH4hyd/README index 1dc75a1087..c441a50c37 100644 --- a/examples/USER/fep/CH4hyd/README.md +++ b/examples/USER/fep/CH4hyd/README @@ -2,7 +2,7 @@ Free Energy of Hydration of Methane =================================== Example calculation of the free energy of hydration of methane with -LAMMPS using *compute fep* and *fix adapt*. +LAMMPS using *compute fep* and *fix adapt/fep*. Methane is represented by the 5-site OPLS-AA model (1 molecule). Water is represented by the 4-site TIP4P-Ew model (360 molecules). Interactions diff --git a/examples/USER/fep/CH4hyd/fdti01/fdti01.lmp b/examples/USER/fep/CH4hyd/fdti01/fdti01.lmp index ee5e6cda40..b6a6ca23a0 100644 --- a/examples/USER/fep/CH4hyd/fdti01/fdti01.lmp +++ b/examples/USER/fep/CH4hyd/fdti01/fdti01.lmp @@ -1,22 +1,22 @@ # Time-averaged data for fix fFEP # TimeStep c_cFEP[1] c_cFEP[2] -125000 0.000446819 0.999261 -250000 0.00616472 0.989735 -375000 0.0134402 0.977764 -500000 0.0212226 0.965209 -625000 0.0268231 0.956445 -750000 0.0187644 0.969568 -875000 0.0159261 0.974132 -1000000 0.00775701 0.987344 -1125000 0.00565507 0.990774 -1250000 0.00353241 0.994238 -1375000 0.00203707 0.996707 -1500000 0.00050588 0.999235 -1625000 -0.000372564 1.00069 -1750000 -0.00191033 1.00326 -1875000 -0.00228176 1.00388 -2000000 -0.00294996 1.00499 -2125000 -0.00358192 1.00605 -2250000 -0.00450789 1.0076 -2375000 -0.00518595 1.00875 -2500000 -0.00598456 1.01009 +125000 0.000490778 0.999186 +250000 0.00619786 0.989679 +375000 0.0128045 0.978813 +500000 0.0203102 0.96667 +625000 0.0272161 0.955808 +750000 0.0215735 0.965087 +875000 0.0148509 0.975821 +1000000 0.00936378 0.984752 +1125000 0.00490088 0.992007 +1250000 0.00388501 0.99366 +1375000 0.00122887 0.998043 +1500000 0.000498063 0.999247 +1625000 -0.000468616 1.00085 +1750000 -0.00131731 1.00226 +1875000 -0.00247035 1.00419 +2000000 -0.00306799 1.00519 +2125000 -0.00355565 1.006 +2250000 -0.00434289 1.00733 +2375000 -0.00497634 1.00839 +2500000 -0.00576373 1.00972 diff --git a/examples/USER/fep/CH4hyd/fdti01/in.fdti01.lmp b/examples/USER/fep/CH4hyd/fdti01/in.fdti01.lmp index 0c52f10602..9c57446ca4 100644 --- a/examples/USER/fep/CH4hyd/fdti01/in.fdti01.lmp +++ b/examples/USER/fep/CH4hyd/fdti01/in.fdti01.lmp @@ -43,7 +43,7 @@ neighbor 2.0 bin timestep 2.0 -# velocity all create ${temp} 12345 +velocity all create ${temp} 12345 thermo_style multi thermo ${nprint} diff --git a/examples/USER/fep/CH4hyd/fdti01/log.lammps b/examples/USER/fep/CH4hyd/fdti01/log.lammps index 1ca2e37a29..138f0974e3 100644 --- a/examples/USER/fep/CH4hyd/fdti01/log.lammps +++ b/examples/USER/fep/CH4hyd/fdti01/log.lammps @@ -1,4 +1,4 @@ -LAMMPS (11 Nov 2013) +LAMMPS (12 Apr 2014) # created by fftool print "Methane in TIP4P water" @@ -13,12 +13,17 @@ angle_style harmonic special_bonds lj/coul 0.0 0.0 0.5 read_data data.lmp - 1 = max bonds/atom - 6 = 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 + 1 by 2 by 3 MPI processor grid + reading atoms ... 1085 atoms + scanning bonds ... + 1 = max bonds/atom + scanning angles ... + 6 = max angles/atom + reading bonds ... 724 bonds + reading angles ... 366 angles 4 = max # of 1-2 neighbors 3 = max # of 1-3 neighbors @@ -61,7 +66,8 @@ neighbor 2.0 bin timestep 2.0 -# velocity all create ${temp} 12345 +velocity all create ${temp} 12345 +velocity all create 300 12345 thermo_style multi thermo ${nprint} @@ -81,498 +87,495 @@ PPPM initialization ... estimated absolute RMS force accuracy = 0.0258727 estimated relative force accuracy = 7.7915e-05 using double precision FFTs - 3d grid and FFT values/proc = 2744 512 + 3d grid and FFT values/proc = 3696 675 SHAKE stats (type/ave/delta) on step 0 2 0.9572 1.71599e-05 2 104.52 0.00161974 -Memory usage per processor = 6.56628 Mbytes +Memory usage per processor = 5.49587 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -98.9523 KinEng = 0.0000 Temp = 0.0000 +TotEng = 548.4796 KinEng = 647.4319 Temp = 300.0000 PotEng = -98.9523 E_bond = 0.0000 E_angle = 0.1685 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -203.1677 -E_coul = 29920.5812 E_long = -29816.5343 Press = 611.7168 +E_coul = 29920.5812 E_long = -29816.5343 Press = 1377.9650 Volume = 19438.0383 SHAKE stats (type/ave/delta) on step 5000 - 2 0.956987 5.37085e-06 - 2 104.52 0.000387558 ----------------- Step 5000 ----- CPU = 70.5042 (sec) ---------------- -TotEng = -3321.0930 KinEng = 654.3650 Temp = 303.2126 -PotEng = -3975.4580 E_bond = 0.0175 E_angle = 0.3281 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.5550 -E_coul = 25326.8455 E_long = -30014.2042 Press = -1123.1167 -Volume = 11193.6494 + 2 0.956968 4.77628e-06 + 2 104.52 0.000366538 +---------------- Step 5000 ----- CPU = 42.2769 (sec) ---------------- +TotEng = -3261.6530 KinEng = 675.4307 Temp = 312.9738 +PotEng = -3937.0837 E_bond = 0.0236 E_angle = 0.3781 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.8532 +E_coul = 25375.4347 E_long = -30014.7734 Press = -888.2693 +Volume = 11066.8588 SHAKE stats (type/ave/delta) on step 10000 - 2 0.956999 1.06148e-05 - 2 104.52 0.000564695 ----------------- Step 10000 ----- CPU = 139.0372 (sec) ---------------- -TotEng = -3323.2836 KinEng = 665.3609 Temp = 308.3077 -PotEng = -3988.6445 E_bond = 0.0175 E_angle = 0.3707 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.5231 -E_coul = 25273.5699 E_long = -30017.1257 Press = -0.4711 -Volume = 10868.1037 + 2 0.957012 1.18919e-05 + 2 104.52 0.00072573 +---------------- Step 10000 ----- CPU = 88.2123 (sec) ---------------- +TotEng = -3350.2405 KinEng = 632.1568 Temp = 292.9220 +PotEng = -3982.3973 E_bond = 0.1222 E_angle = 0.2802 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.9283 +E_coul = 25235.0410 E_long = -30015.7690 Press = 860.1290 +Volume = 10823.1490 SHAKE stats (type/ave/delta) on step 15000 - 2 0.957057 5.23147e-06 - 2 104.52 0.000487776 ----------------- Step 15000 ----- CPU = 205.2843 (sec) ---------------- -TotEng = -3292.6905 KinEng = 636.7244 Temp = 295.0384 -PotEng = -3929.4149 E_bond = 0.1256 E_angle = 0.6451 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.4625 -E_coul = 25289.9690 E_long = -30015.6171 Press = 1608.2695 -Volume = 10777.5871 + 2 0.957028 5.94589e-06 + 2 104.52 0.000452914 +---------------- Step 15000 ----- CPU = 133.6248 (sec) ---------------- +TotEng = -3253.3514 KinEng = 658.5546 Temp = 305.1539 +PotEng = -3911.9059 E_bond = 0.1628 E_angle = 0.2740 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8094 +E_coul = 25338.6631 E_long = -30013.8153 Press = 965.2953 +Volume = 10852.2681 SHAKE stats (type/ave/delta) on step 20000 - 2 0.956946 5.06315e-06 - 2 104.52 0.000667151 ----------------- Step 20000 ----- CPU = 271.5660 (sec) ---------------- -TotEng = -3312.4517 KinEng = 655.2283 Temp = 303.6126 -PotEng = -3967.6800 E_bond = 0.0891 E_angle = 0.3940 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4789 -E_coul = 25304.9920 E_long = -30016.6340 Press = -295.2331 -Volume = 10998.9236 + 2 0.95701 7.89244e-06 + 2 104.52 0.000606133 +---------------- Step 20000 ----- CPU = 180.7964 (sec) ---------------- +TotEng = -3335.3868 KinEng = 640.8566 Temp = 296.9532 +PotEng = -3976.2434 E_bond = 0.1646 E_angle = 0.3530 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.3216 +E_coul = 25251.4611 E_long = -30016.5438 Press = 991.0030 +Volume = 10827.2117 SHAKE stats (type/ave/delta) on step 25000 - 2 0.956974 4.91803e-06 - 2 104.52 0.000413447 ----------------- Step 25000 ----- CPU = 340.7553 (sec) ---------------- -TotEng = -3285.1685 KinEng = 653.9823 Temp = 303.0352 -PotEng = -3939.1508 E_bond = 0.0095 E_angle = 0.6281 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.4554 -E_coul = 25324.7126 E_long = -30017.9564 Press = 458.2755 -Volume = 10832.2240 + 2 0.956982 4.95943e-06 + 2 104.52 0.000416774 +---------------- Step 25000 ----- CPU = 227.1977 (sec) ---------------- +TotEng = -3285.7314 KinEng = 646.3870 Temp = 299.5158 +PotEng = -3932.1184 E_bond = 0.0967 E_angle = 0.4742 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.4949 +E_coul = 25343.9098 E_long = -30015.0940 Press = 241.6040 +Volume = 10872.6141 SHAKE stats (type/ave/delta) on step 30000 - 2 0.956986 4.38048e-06 - 2 104.52 0.000463748 ----------------- Step 30000 ----- CPU = 421.1589 (sec) ---------------- -TotEng = -3329.5401 KinEng = 612.6747 Temp = 283.8946 -PotEng = -3942.2148 E_bond = 0.0361 E_angle = 0.8512 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.7621 -E_coul = 25266.2828 E_long = -30018.1470 Press = 1120.4110 -Volume = 10942.2168 + 2 0.957056 5.61182e-06 + 2 104.52 0.000408936 +---------------- Step 30000 ----- CPU = 272.8836 (sec) ---------------- +TotEng = -3318.8395 KinEng = 648.4176 Temp = 300.4567 +PotEng = -3967.2570 E_bond = 0.1351 E_angle = 0.5602 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.8163 +E_coul = 25324.0564 E_long = -30017.8250 Press = -265.2656 +Volume = 10781.4914 SHAKE stats (type/ave/delta) on step 35000 - 2 0.957013 5.39331e-06 - 2 104.52 0.000443648 ----------------- Step 35000 ----- CPU = 479.4418 (sec) ---------------- -TotEng = -3289.1737 KinEng = 625.1830 Temp = 289.6905 -PotEng = -3914.3567 E_bond = 0.1647 E_angle = 0.6418 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4284 -E_coul = 25374.3324 E_long = -30015.9239 Press = -453.9890 -Volume = 11128.8792 + 2 0.956985 8.2853e-06 + 2 104.52 0.000556762 +---------------- Step 35000 ----- CPU = 318.6148 (sec) ---------------- +TotEng = -3299.5940 KinEng = 660.3016 Temp = 305.9634 +PotEng = -3959.8956 E_bond = 0.3736 E_angle = 1.7534 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.1063 +E_coul = 25324.1309 E_long = -30015.2598 Press = -158.5254 +Volume = 10876.2249 SHAKE stats (type/ave/delta) on step 40000 - 2 0.957025 1.00258e-05 - 2 104.52 0.000806246 ----------------- Step 40000 ----- CPU = 542.5726 (sec) ---------------- -TotEng = -3280.9689 KinEng = 622.8619 Temp = 288.6150 -PotEng = -3903.8308 E_bond = 0.2205 E_angle = 0.8322 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.9427 -E_coul = 25401.3636 E_long = -30016.1898 Press = 33.4460 -Volume = 10622.4300 + 2 0.957031 6.43591e-06 + 2 104.52 0.000614817 +---------------- Step 40000 ----- CPU = 364.2919 (sec) ---------------- +TotEng = -3299.9588 KinEng = 667.8986 Temp = 309.4836 +PotEng = -3967.8574 E_bond = 1.4133 E_angle = 2.0654 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.4264 +E_coul = 25295.6354 E_long = -30016.3980 Press = 589.5396 +Volume = 10735.8951 SHAKE stats (type/ave/delta) on step 45000 - 2 0.956962 5.77182e-06 - 2 104.52 0.000401965 ----------------- Step 45000 ----- CPU = 624.4596 (sec) ---------------- -TotEng = -3297.1391 KinEng = 630.2999 Temp = 292.0615 -PotEng = -3927.4390 E_bond = 0.0429 E_angle = 0.4918 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.9164 -E_coul = 25268.6946 E_long = -30015.5848 Press = 1777.4549 -Volume = 10862.7933 + 2 0.956983 6.58241e-06 + 2 104.52 0.000493721 +---------------- Step 45000 ----- CPU = 410.1968 (sec) ---------------- +TotEng = -3254.7978 KinEng = 649.1467 Temp = 300.7946 +PotEng = -3903.9444 E_bond = 0.1729 E_angle = 3.7133 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.7228 +E_coul = 25407.0641 E_long = -30015.6174 Press = -714.6113 +Volume = 11080.9641 SHAKE stats (type/ave/delta) on step 50000 - 2 0.956971 1.28489e-05 - 2 104.52 0.00146058 ----------------- Step 50000 ----- CPU = 704.9196 (sec) ---------------- -TotEng = -3269.6316 KinEng = 643.8576 Temp = 298.3438 -PotEng = -3913.4892 E_bond = 0.0342 E_angle = 1.0292 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3247 -E_coul = 25369.2684 E_long = -30015.1456 Press = 73.8082 -Volume = 11054.7566 + 2 0.956917 7.18125e-06 + 2 104.52 0.000555664 +---------------- Step 50000 ----- CPU = 455.7746 (sec) ---------------- +TotEng = -3219.8680 KinEng = 652.5554 Temp = 302.3740 +PotEng = -3872.4234 E_bond = 0.7415 E_angle = 3.6026 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.7208 +E_coul = 25451.5357 E_long = -30014.0240 Press = -283.5741 +Volume = 11062.7961 SHAKE stats (type/ave/delta) on step 55000 - 2 0.956956 6.96602e-06 - 2 104.52 0.000922153 ----------------- Step 55000 ----- CPU = 773.5219 (sec) ---------------- -TotEng = -3313.1083 KinEng = 664.3501 Temp = 307.8393 -PotEng = -3977.4584 E_bond = 0.0964 E_angle = 1.3494 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.5982 -E_coul = 25270.6552 E_long = -30014.1575 Press = 32.9960 -Volume = 11034.4010 + 2 0.95703 8.65925e-06 + 2 104.52 0.000682672 +---------------- Step 55000 ----- CPU = 502.5155 (sec) ---------------- +TotEng = -3241.4708 KinEng = 656.6128 Temp = 304.2541 +PotEng = -3898.0836 E_bond = 0.1563 E_angle = 2.9743 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.7689 +E_coul = 25444.1233 E_long = -30013.1064 Press = -847.7078 +Volume = 10862.9815 SHAKE stats (type/ave/delta) on step 60000 - 2 0.957016 6.40034e-06 - 2 104.52 0.000426619 ----------------- Step 60000 ----- CPU = 865.5535 (sec) ---------------- -TotEng = -3304.8708 KinEng = 613.0629 Temp = 284.0745 -PotEng = -3917.9337 E_bond = 0.0857 E_angle = 0.9546 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.4278 -E_coul = 25348.7100 E_long = -30015.1118 Press = 596.2364 -Volume = 10702.7572 + 2 0.957024 6.999e-06 + 2 104.52 0.000467865 +---------------- Step 60000 ----- CPU = 548.1857 (sec) ---------------- +TotEng = -3323.3213 KinEng = 657.6342 Temp = 304.7274 +PotEng = -3980.9555 E_bond = 0.1265 E_angle = 1.3334 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3079 +E_coul = 25304.1427 E_long = -30015.8659 Press = -382.3928 +Volume = 10833.4955 SHAKE stats (type/ave/delta) on step 65000 - 2 0.956913 9.47821e-06 - 2 104.52 0.000742874 ----------------- Step 65000 ----- CPU = 950.2408 (sec) ---------------- -TotEng = -3295.3881 KinEng = 666.9274 Temp = 309.0336 -PotEng = -3962.3155 E_bond = 0.0190 E_angle = 0.8209 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.1342 -E_coul = 25318.9664 E_long = -30015.2559 Press = -415.9335 -Volume = 11088.3504 + 2 0.957017 6.16431e-06 + 2 104.52 0.000698347 +---------------- Step 65000 ----- CPU = 593.8617 (sec) ---------------- +TotEng = -3269.5237 KinEng = 652.6305 Temp = 302.4089 +PotEng = -3922.1543 E_bond = 0.5510 E_angle = 2.3685 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 650.1288 +E_coul = 25437.7283 E_long = -30012.9309 Press = -1838.8479 +Volume = 11019.4740 SHAKE stats (type/ave/delta) on step 70000 - 2 0.956933 5.11801e-06 - 2 104.52 0.000368852 ----------------- Step 70000 ----- CPU = 1030.8079 (sec) ---------------- -TotEng = -3303.6965 KinEng = 652.2978 Temp = 302.2547 -PotEng = -3955.9943 E_bond = 0.0410 E_angle = 0.8692 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.5821 -E_coul = 25357.9079 E_long = -30013.3946 Press = -912.1836 -Volume = 10894.5099 + 2 0.956962 8.47486e-06 + 2 104.52 0.00072569 +---------------- Step 70000 ----- CPU = 640.0453 (sec) ---------------- +TotEng = -3250.4962 KinEng = 679.0148 Temp = 314.6345 +PotEng = -3929.5110 E_bond = 0.6351 E_angle = 2.1948 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.9926 +E_coul = 25342.1330 E_long = -30016.4665 Press = 127.8404 +Volume = 10892.6747 SHAKE stats (type/ave/delta) on step 75000 - 2 0.95698 8.65804e-06 - 2 104.52 0.00060091 ----------------- Step 75000 ----- CPU = 1089.4382 (sec) ---------------- -TotEng = -3296.2419 KinEng = 650.8715 Temp = 301.5938 -PotEng = -3947.1134 E_bond = 0.4759 E_angle = 0.4847 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.7404 -E_coul = 25272.7158 E_long = -30013.5302 Press = 1193.3856 -Volume = 10860.2470 + 2 0.956984 5.3197e-06 + 2 104.52 0.000491953 +---------------- Step 75000 ----- CPU = 686.5123 (sec) ---------------- +TotEng = -3245.1295 KinEng = 647.0642 Temp = 299.8296 +PotEng = -3892.1938 E_bond = 0.9918 E_angle = 2.0617 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.2054 +E_coul = 25344.9247 E_long = -30015.3773 Press = 749.8880 +Volume = 11036.5014 SHAKE stats (type/ave/delta) on step 80000 - 2 0.957031 7.64961e-06 - 2 104.52 0.000848638 ----------------- Step 80000 ----- CPU = 1171.0488 (sec) ---------------- -TotEng = -3321.2666 KinEng = 649.2675 Temp = 300.8505 -PotEng = -3970.5340 E_bond = 0.1435 E_angle = 1.2143 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8089 -E_coul = 25285.7249 E_long = -30016.4256 Press = 644.5683 -Volume = 10815.5293 + 2 0.956989 1.10749e-05 + 2 104.52 0.00095038 +---------------- Step 80000 ----- CPU = 731.8046 (sec) ---------------- +TotEng = -3277.7092 KinEng = 659.0808 Temp = 305.3977 +PotEng = -3936.7900 E_bond = 0.0622 E_angle = 1.2634 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1695 +E_coul = 25324.8367 E_long = -30016.1219 Press = 690.7946 +Volume = 10661.6681 SHAKE stats (type/ave/delta) on step 85000 - 2 0.957056 7.65295e-06 - 2 104.52 0.000501964 ----------------- Step 85000 ----- CPU = 1260.5711 (sec) ---------------- -TotEng = -3325.5128 KinEng = 628.6907 Temp = 291.3159 -PotEng = -3954.2035 E_bond = 0.0578 E_angle = 2.4138 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.1837 -E_coul = 25364.8688 E_long = -30015.7276 Press = -550.7286 -Volume = 10698.6660 + 2 0.95696 1.4632e-05 + 2 104.52 0.0014576 +---------------- Step 85000 ----- CPU = 777.5935 (sec) ---------------- +TotEng = -3350.1970 KinEng = 644.9031 Temp = 298.8282 +PotEng = -3995.1001 E_bond = 0.2619 E_angle = 1.7342 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6592 +E_coul = 25291.9437 E_long = -30015.6990 Press = -603.0925 +Volume = 10883.9729 SHAKE stats (type/ave/delta) on step 90000 - 2 0.956985 1.09039e-05 - 2 104.52 0.000700237 ----------------- Step 90000 ----- CPU = 1337.1531 (sec) ---------------- -TotEng = -3272.0785 KinEng = 654.4513 Temp = 303.2526 -PotEng = -3926.5298 E_bond = 0.3010 E_angle = 0.7387 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.3088 -E_coul = 25371.1076 E_long = -30014.9859 Press = -298.9365 -Volume = 11026.8870 + 2 0.957015 9.01738e-06 + 2 104.52 0.000584204 +---------------- Step 90000 ----- CPU = 823.6037 (sec) ---------------- +TotEng = -3250.1864 KinEng = 667.9152 Temp = 309.4913 +PotEng = -3918.1017 E_bond = 0.6827 E_angle = 1.8989 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.9144 +E_coul = 25359.0232 E_long = -30013.6208 Press = -22.5886 +Volume = 10875.0529 SHAKE stats (type/ave/delta) on step 95000 - 2 0.957021 5.20533e-06 - 2 104.52 0.000467483 ----------------- Step 95000 ----- CPU = 1423.9128 (sec) ---------------- -TotEng = -3316.3547 KinEng = 642.7476 Temp = 297.8294 -PotEng = -3959.1023 E_bond = 0.1090 E_angle = 1.2767 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.6015 -E_coul = 25302.6967 E_long = -30015.7863 Press = -48.1992 -Volume = 11138.7042 + 2 0.956966 4.45216e-06 + 2 104.52 0.000468467 +---------------- Step 95000 ----- CPU = 868.3451 (sec) ---------------- +TotEng = -3226.5749 KinEng = 686.4924 Temp = 318.0994 +PotEng = -3913.0673 E_bond = 0.4594 E_angle = 2.3576 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.7521 +E_coul = 25394.0058 E_long = -30017.6422 Press = -590.0308 +Volume = 11164.9080 SHAKE stats (type/ave/delta) on step 100000 - 2 0.957049 6.21884e-06 - 2 104.52 0.000391837 ----------------- Step 100000 ----- CPU = 1507.6650 (sec) ---------------- -TotEng = -3287.6838 KinEng = 642.8174 Temp = 297.8618 -PotEng = -3930.5012 E_bond = 0.0314 E_angle = 0.7328 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.9754 -E_coul = 25356.4586 E_long = -30017.6994 Press = 98.4266 -Volume = 10945.9705 + 2 0.956965 3.84316e-06 + 2 104.52 0.000419589 +---------------- Step 100000 ----- CPU = 914.0204 (sec) ---------------- +TotEng = -3299.4886 KinEng = 661.1259 Temp = 306.3454 +PotEng = -3960.6145 E_bond = 0.2970 E_angle = 0.7014 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.5829 +E_coul = 25335.0081 E_long = -30014.2040 Press = -590.0463 +Volume = 10966.0304 SHAKE stats (type/ave/delta) on step 105000 - 2 0.956983 6.50003e-06 - 2 104.52 0.000460308 ----------------- Step 105000 ----- CPU = 1586.1512 (sec) ---------------- -TotEng = -3265.7663 KinEng = 656.8284 Temp = 304.3540 -PotEng = -3922.5947 E_bond = 0.1619 E_angle = 2.4248 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.0974 -E_coul = 25367.5101 E_long = -30012.7887 Press = -132.4058 -Volume = 11048.5441 + 2 0.957028 7.13879e-06 + 2 104.52 0.000586686 +---------------- Step 105000 ----- CPU = 959.5495 (sec) ---------------- +TotEng = -3289.9948 KinEng = 651.9836 Temp = 302.1091 +PotEng = -3941.9784 E_bond = 0.2471 E_angle = 1.3715 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.8860 +E_coul = 25369.5967 E_long = -30014.0797 Press = -995.6877 +Volume = 11013.3668 SHAKE stats (type/ave/delta) on step 110000 - 2 0.957015 5.34272e-06 - 2 104.52 0.000388389 ----------------- Step 110000 ----- CPU = 1662.2186 (sec) ---------------- -TotEng = -3300.5217 KinEng = 634.0027 Temp = 293.7773 -PotEng = -3934.5244 E_bond = 1.1968 E_angle = 2.2535 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3522 -E_coul = 25315.6083 E_long = -30014.9352 Press = 172.9116 -Volume = 11144.5741 + 2 0.956939 1.04553e-05 + 2 104.52 0.000977278 +---------------- Step 110000 ----- CPU = 1005.9892 (sec) ---------------- +TotEng = -3276.5970 KinEng = 618.5929 Temp = 286.6369 +PotEng = -3895.1899 E_bond = 0.5222 E_angle = 1.5001 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 669.2747 +E_coul = 25446.0002 E_long = -30012.4870 Press = -1065.9462 +Volume = 10924.4868 SHAKE stats (type/ave/delta) on step 115000 - 2 0.956972 7.40784e-06 - 2 104.52 0.000621655 ----------------- Step 115000 ----- CPU = 1727.1022 (sec) ---------------- -TotEng = -3377.3421 KinEng = 632.8593 Temp = 293.2475 -PotEng = -4010.2014 E_bond = 0.1255 E_angle = 1.9448 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 819.4285 -E_coul = 25181.4077 E_long = -30013.1079 Press = 915.6223 -Volume = 10850.1741 + 2 0.957031 6.35306e-06 + 2 104.52 0.000479819 +---------------- Step 115000 ----- CPU = 1052.5881 (sec) ---------------- +TotEng = -3248.7233 KinEng = 697.8955 Temp = 323.3833 +PotEng = -3946.6188 E_bond = 0.3911 E_angle = 1.4356 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6401 +E_coul = 25354.7831 E_long = -30015.8687 Press = -529.9856 +Volume = 10997.6645 SHAKE stats (type/ave/delta) on step 120000 - 2 0.95708 8.53639e-06 - 2 104.52 0.000908162 ----------------- Step 120000 ----- CPU = 1798.1671 (sec) ---------------- -TotEng = -3318.8403 KinEng = 645.3431 Temp = 299.0321 -PotEng = -3964.1834 E_bond = 1.2281 E_angle = 1.0882 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.0178 -E_coul = 25270.1264 E_long = -30016.6440 Press = 575.9664 -Volume = 10861.2764 + 2 0.957048 9.35823e-06 + 2 104.52 0.000786696 +---------------- Step 120000 ----- CPU = 1098.3726 (sec) ---------------- +TotEng = -3261.9928 KinEng = 660.3334 Temp = 305.9781 +PotEng = -3922.3262 E_bond = 0.2038 E_angle = 3.0592 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.5641 +E_coul = 25346.7929 E_long = -30013.9463 Press = 366.9393 +Volume = 10792.0763 SHAKE stats (type/ave/delta) on step 125000 - 2 0.956997 7.85869e-06 - 2 104.52 0.000428012 ----------------- Step 125000 ----- CPU = 1872.8462 (sec) ---------------- -TotEng = -3369.1174 KinEng = 634.5236 Temp = 294.0187 -PotEng = -4003.6410 E_bond = 0.3523 E_angle = 1.0441 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.9079 -E_coul = 25233.9892 E_long = -30011.9345 Press = 440.1733 -Volume = 10747.6562 + 2 0.95703 7.14548e-06 + 2 104.52 0.00059386 +---------------- Step 125000 ----- CPU = 1144.3526 (sec) ---------------- +TotEng = -3210.8530 KinEng = 637.6372 Temp = 295.4614 +PotEng = -3848.4902 E_bond = 0.2314 E_angle = 0.9520 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.7914 +E_coul = 25481.9392 E_long = -30015.4041 Press = -753.9689 +Volume = 11195.2292 SHAKE stats (type/ave/delta) on step 130000 - 2 0.956962 1.47689e-05 - 2 104.52 0.00107839 ----------------- Step 130000 ----- CPU = 1945.3363 (sec) ---------------- -TotEng = -3270.2202 KinEng = 636.2568 Temp = 294.8218 -PotEng = -3906.4770 E_bond = 0.1685 E_angle = 0.8491 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.9679 -E_coul = 25367.5245 E_long = -30016.9871 Press = 373.3991 -Volume = 10921.8057 + 2 0.956987 9.4431e-06 + 2 104.52 0.00107295 +---------------- Step 130000 ----- CPU = 1190.7503 (sec) ---------------- +TotEng = -3237.1189 KinEng = 656.3368 Temp = 304.1262 +PotEng = -3893.4557 E_bond = 0.2412 E_angle = 1.0955 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 658.1563 +E_coul = 25458.0023 E_long = -30010.9510 Press = -1170.2654 +Volume = 11004.7570 SHAKE stats (type/ave/delta) on step 135000 - 2 0.956982 1.29356e-05 - 2 104.52 0.000645994 ----------------- Step 135000 ----- CPU = 2014.7672 (sec) ---------------- -TotEng = -3295.6630 KinEng = 637.2490 Temp = 295.2815 -PotEng = -3932.9120 E_bond = 0.1253 E_angle = 2.0641 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.9900 -E_coul = 25362.4641 E_long = -30014.5555 Press = -277.0959 -Volume = 10890.8155 + 2 0.95709 1.22165e-05 + 2 104.52 0.000883651 +---------------- Step 135000 ----- CPU = 1236.6124 (sec) ---------------- +TotEng = -3336.2683 KinEng = 658.5569 Temp = 305.1549 +PotEng = -3994.8251 E_bond = 0.3943 E_angle = 2.3077 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.5759 +E_coul = 25258.9883 E_long = -30014.0914 Press = -110.7044 +Volume = 10907.1110 SHAKE stats (type/ave/delta) on step 140000 - 2 0.95702 5.67939e-06 - 2 104.52 0.000421875 ----------------- Step 140000 ----- CPU = 2092.7817 (sec) ---------------- -TotEng = -3242.2456 KinEng = 665.4806 Temp = 308.3632 -PotEng = -3907.7263 E_bond = 0.0346 E_angle = 1.0790 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.8019 -E_coul = 25314.9154 E_long = -30016.5573 Press = 1467.1199 -Volume = 10976.0762 + 2 0.956975 4.83107e-06 + 2 104.52 0.000488248 +---------------- Step 140000 ----- CPU = 1282.2805 (sec) ---------------- +TotEng = -3235.3660 KinEng = 691.1155 Temp = 320.2416 +PotEng = -3926.4815 E_bond = 0.2526 E_angle = 1.8747 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.5012 +E_coul = 25263.9340 E_long = -30013.0441 Press = 1745.9023 +Volume = 10890.7152 SHAKE stats (type/ave/delta) on step 145000 - 2 0.957005 5.41232e-06 - 2 104.52 0.000656356 ----------------- Step 145000 ----- CPU = 2173.0394 (sec) ---------------- -TotEng = -3308.6030 KinEng = 628.0534 Temp = 291.0206 -PotEng = -3936.6564 E_bond = 0.0604 E_angle = 3.4892 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.1069 -E_coul = 25323.1733 E_long = -30017.4863 Press = 489.2142 -Volume = 10767.7390 + 2 0.957001 5.22341e-06 + 2 104.52 0.000565075 +---------------- Step 145000 ----- CPU = 1327.2427 (sec) ---------------- +TotEng = -3231.9934 KinEng = 698.3624 Temp = 323.5996 +PotEng = -3930.3558 E_bond = 0.1289 E_angle = 1.0878 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9974 +E_coul = 25335.5893 E_long = -30014.1591 Press = 217.9036 +Volume = 10984.8547 SHAKE stats (type/ave/delta) on step 150000 - 2 0.957019 6.337e-06 - 2 104.52 0.000779717 ----------------- Step 150000 ----- CPU = 2234.3302 (sec) ---------------- -TotEng = -3328.8040 KinEng = 641.5697 Temp = 297.2836 -PotEng = -3970.3736 E_bond = 0.0949 E_angle = 2.3048 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.0890 -E_coul = 25279.5789 E_long = -30017.4412 Press = 259.6486 -Volume = 10896.9100 + 2 0.95702 9.01208e-06 + 2 104.52 0.000792029 +---------------- Step 150000 ----- CPU = 1373.3829 (sec) ---------------- +TotEng = -3284.2033 KinEng = 640.6539 Temp = 296.8593 +PotEng = -3924.8572 E_bond = 0.6905 E_angle = 1.6019 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3551 +E_coul = 25366.9114 E_long = -30013.4161 Press = -634.8505 +Volume = 11002.5408 SHAKE stats (type/ave/delta) on step 155000 - 2 0.956956 7.66661e-06 - 2 104.52 0.000628036 ----------------- Step 155000 ----- CPU = 2295.8742 (sec) ---------------- -TotEng = -3257.8907 KinEng = 667.7115 Temp = 309.3969 -PotEng = -3925.6022 E_bond = 0.0495 E_angle = 1.8602 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.0619 -E_coul = 25361.2808 E_long = -30014.8544 Press = -64.2985 -Volume = 10942.5976 + 2 0.956992 4.88837e-06 + 2 104.52 0.000498395 +---------------- Step 155000 ----- CPU = 1420.3029 (sec) ---------------- +TotEng = -3285.0607 KinEng = 645.7119 Temp = 299.2030 +PotEng = -3930.7726 E_bond = 0.3269 E_angle = 0.8991 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.0374 +E_coul = 25364.1352 E_long = -30013.1713 Press = -319.9065 +Volume = 11022.1151 SHAKE stats (type/ave/delta) on step 160000 - 2 0.956978 5.02647e-06 - 2 104.52 0.000420771 ----------------- Step 160000 ----- CPU = 2362.7725 (sec) ---------------- -TotEng = -3299.9008 KinEng = 661.2584 Temp = 306.4068 -PotEng = -3961.1592 E_bond = 0.2951 E_angle = 2.2763 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9766 -E_coul = 25313.3798 E_long = -30016.0869 Press = -679.6140 -Volume = 11133.1350 + 2 0.957014 4.36225e-06 + 2 104.52 0.000430434 +---------------- Step 160000 ----- CPU = 1465.7328 (sec) ---------------- +TotEng = -3284.8686 KinEng = 669.9561 Temp = 310.4370 +PotEng = -3954.8247 E_bond = 0.0605 E_angle = 1.0846 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.3307 +E_coul = 25322.8929 E_long = -30013.1935 Press = -177.1609 +Volume = 10939.6940 SHAKE stats (type/ave/delta) on step 165000 - 2 0.95702 8.53339e-06 - 2 104.52 0.00071382 ----------------- Step 165000 ----- CPU = 2440.2271 (sec) ---------------- -TotEng = -3356.7435 KinEng = 635.0370 Temp = 294.2565 -PotEng = -3991.7804 E_bond = 0.1010 E_angle = 1.6490 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.4994 -E_coul = 25241.6785 E_long = -30015.7084 Press = 413.5533 -Volume = 10916.6760 + 2 0.957006 9.67824e-06 + 2 104.52 0.000706776 +---------------- Step 165000 ----- CPU = 1510.3093 (sec) ---------------- +TotEng = -3255.4074 KinEng = 675.8542 Temp = 313.1700 +PotEng = -3931.2616 E_bond = 0.7014 E_angle = 0.7025 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.6234 +E_coul = 25358.6859 E_long = -30013.9748 Press = 352.9565 +Volume = 10747.7812 SHAKE stats (type/ave/delta) on step 170000 - 2 0.956983 8.47911e-06 - 2 104.52 0.000687827 ----------------- Step 170000 ----- CPU = 2509.4467 (sec) ---------------- -TotEng = -3303.0066 KinEng = 651.7339 Temp = 301.9934 -PotEng = -3954.7405 E_bond = 0.2832 E_angle = 1.9595 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5596 -E_coul = 25308.8340 E_long = -30019.3768 Press = 45.1602 -Volume = 11010.1763 + 2 0.956965 4.77626e-06 + 2 104.52 0.000401707 +---------------- Step 170000 ----- CPU = 1555.3861 (sec) ---------------- +TotEng = -3258.2644 KinEng = 651.7962 Temp = 302.0223 +PotEng = -3910.0606 E_bond = 0.2779 E_angle = 0.8190 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.7077 +E_coul = 25416.4394 E_long = -30014.3046 Press = -785.8779 +Volume = 10943.2420 SHAKE stats (type/ave/delta) on step 175000 - 2 0.957041 8.0816e-06 - 2 104.52 0.00073782 ----------------- Step 175000 ----- CPU = 2567.2734 (sec) ---------------- -TotEng = -3328.1277 KinEng = 644.2535 Temp = 298.5272 -PotEng = -3972.3812 E_bond = 0.8114 E_angle = 2.1331 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.1247 -E_coul = 25257.5092 E_long = -30016.9597 Press = 593.5895 -Volume = 10867.1608 + 2 0.957002 6.06603e-06 + 2 104.52 0.000487489 +---------------- Step 175000 ----- CPU = 1600.6773 (sec) ---------------- +TotEng = -3324.2215 KinEng = 622.2995 Temp = 288.3544 +PotEng = -3946.5210 E_bond = 0.0541 E_angle = 0.5692 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.3517 +E_coul = 25358.9376 E_long = -30016.4335 Press = -1174.3802 +Volume = 11130.0495 SHAKE stats (type/ave/delta) on step 180000 - 2 0.956971 6.01507e-06 - 2 104.52 0.000481586 ----------------- Step 180000 ----- CPU = 2649.1861 (sec) ---------------- -TotEng = -3266.9978 KinEng = 650.5932 Temp = 301.4649 -PotEng = -3917.5910 E_bond = 0.6986 E_angle = 0.8360 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.4166 -E_coul = 25378.6515 E_long = -30015.1937 Press = 393.0343 -Volume = 10551.2958 + 2 0.956991 5.44625e-06 + 2 104.52 0.000423557 +---------------- Step 180000 ----- CPU = 1645.9018 (sec) ---------------- +TotEng = -3279.6857 KinEng = 612.0161 Temp = 283.5894 +PotEng = -3891.7018 E_bond = 0.3323 E_angle = 1.2392 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.1119 +E_coul = 25443.6203 E_long = -30015.0055 Press = -862.1657 +Volume = 10980.6252 SHAKE stats (type/ave/delta) on step 185000 - 2 0.956927 5.55239e-06 - 2 104.52 0.000501055 ----------------- Step 185000 ----- CPU = 2727.6579 (sec) ---------------- -TotEng = -3295.3799 KinEng = 642.5523 Temp = 297.7389 -PotEng = -3937.9321 E_bond = 0.1945 E_angle = 0.8638 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.3910 -E_coul = 25315.9476 E_long = -30018.3290 Press = 604.0445 -Volume = 10862.6852 + 2 0.957017 9.48599e-06 + 2 104.52 0.000701994 +---------------- Step 185000 ----- CPU = 1691.0521 (sec) ---------------- +TotEng = -3308.2799 KinEng = 595.0199 Temp = 275.7139 +PotEng = -3903.2998 E_bond = 0.0753 E_angle = 0.6889 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2358 +E_coul = 25359.3732 E_long = -30013.6730 Press = 626.3829 +Volume = 10787.3922 SHAKE stats (type/ave/delta) on step 190000 - 2 0.957007 4.34816e-06 - 2 104.52 0.000412193 ----------------- Step 190000 ----- CPU = 2798.1069 (sec) ---------------- -TotEng = -3328.0436 KinEng = 627.7979 Temp = 290.9022 -PotEng = -3955.8415 E_bond = 0.0127 E_angle = 0.8741 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.7361 -E_coul = 25373.9612 E_long = -30014.4256 Press = -1429.6623 -Volume = 10858.2114 + 2 0.956959 7.6424e-06 + 2 104.52 0.000681996 +---------------- Step 190000 ----- CPU = 1736.8226 (sec) ---------------- +TotEng = -3264.3621 KinEng = 639.0031 Temp = 296.0944 +PotEng = -3903.3653 E_bond = 0.3424 E_angle = 0.7981 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.5881 +E_coul = 25413.3057 E_long = -30014.3996 Press = -1002.1916 +Volume = 11292.6496 SHAKE stats (type/ave/delta) on step 195000 - 2 0.957018 6.16031e-06 - 2 104.52 0.000446439 ----------------- Step 195000 ----- CPU = 2873.7320 (sec) ---------------- -TotEng = -3291.0901 KinEng = 676.1613 Temp = 313.3123 -PotEng = -3967.2513 E_bond = 0.0646 E_angle = 0.3474 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6364 -E_coul = 25290.9563 E_long = -30016.2560 Press = 174.6383 -Volume = 10832.5321 + 2 0.956987 8.1644e-06 + 2 104.52 0.000452502 +---------------- Step 195000 ----- CPU = 1782.5105 (sec) ---------------- +TotEng = -3354.7260 KinEng = 612.9352 Temp = 284.0153 +PotEng = -3967.6612 E_bond = 0.1625 E_angle = 0.9645 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.8442 +E_coul = 25345.5221 E_long = -30014.1546 Press = -973.5914 +Volume = 10844.9906 SHAKE stats (type/ave/delta) on step 200000 - 2 0.956984 9.80354e-06 - 2 104.52 0.000676548 ----------------- Step 200000 ----- CPU = 2956.6604 (sec) ---------------- -TotEng = -3306.5756 KinEng = 665.1536 Temp = 308.2117 -PotEng = -3971.7293 E_bond = 0.0116 E_angle = 0.6262 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.6659 -E_coul = 25291.9318 E_long = -30015.9648 Press = -143.2013 -Volume = 11076.2383 + 2 0.957033 5.12299e-06 + 2 104.52 0.000421499 +---------------- Step 200000 ----- CPU = 1828.0561 (sec) ---------------- +TotEng = -3281.1087 KinEng = 623.0758 Temp = 288.7141 +PotEng = -3904.1845 E_bond = 0.0715 E_angle = 1.0939 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.0582 +E_coul = 25408.0308 E_long = -30011.4389 Press = -776.5805 +Volume = 11038.7545 SHAKE stats (type/ave/delta) on step 205000 - 2 0.956998 4.87739e-06 - 2 104.52 0.000453763 ----------------- Step 205000 ----- CPU = 3038.0253 (sec) ---------------- -TotEng = -3286.9331 KinEng = 655.0435 Temp = 303.5269 -PotEng = -3941.9765 E_bond = 0.0181 E_angle = 0.7340 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1092 -E_coul = 25340.4826 E_long = -30011.3203 Press = 43.7754 -Volume = 10750.0464 + 2 0.956978 4.55978e-06 + 2 104.52 0.000385713 +---------------- Step 205000 ----- CPU = 1874.2735 (sec) ---------------- +TotEng = -3246.6011 KinEng = 653.5378 Temp = 302.8293 +PotEng = -3900.1389 E_bond = 0.1694 E_angle = 0.3307 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.5200 +E_coul = 25418.0968 E_long = -30016.2558 Press = -887.2637 +Volume = 11157.0520 SHAKE stats (type/ave/delta) on step 210000 - 2 0.956995 6.17744e-06 - 2 104.52 0.000368971 ----------------- Step 210000 ----- CPU = 3109.6563 (sec) ---------------- -TotEng = -3308.6248 KinEng = 605.2526 Temp = 280.4554 -PotEng = -3913.8773 E_bond = 0.2568 E_angle = 0.7976 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 651.4060 -E_coul = 25450.0475 E_long = -30016.3853 Press = -1755.9884 -Volume = 11030.1159 + 2 0.956977 8.03622e-06 + 2 104.52 0.000924772 +---------------- Step 210000 ----- CPU = 1920.3043 (sec) ---------------- +TotEng = -3281.4669 KinEng = 656.1145 Temp = 304.0232 +PotEng = -3937.5814 E_bond = 0.0614 E_angle = 0.8318 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.7740 +E_coul = 25361.3307 E_long = -30017.5793 Press = -207.5765 +Volume = 10847.7256 SHAKE stats (type/ave/delta) on step 215000 - 2 0.956965 9.5115e-06 - 2 104.52 0.000752626 ----------------- Step 215000 ----- CPU = 3172.8261 (sec) ---------------- -TotEng = -3217.6058 KinEng = 680.6052 Temp = 315.3715 -PotEng = -3898.2111 E_bond = 0.1573 E_angle = 1.1605 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3949 -E_coul = 25371.6057 E_long = -30015.5295 Press = 317.7564 -Volume = 11042.1637 + 2 0.956961 7.12639e-06 + 2 104.52 0.000831357 +---------------- Step 215000 ----- CPU = 1966.0145 (sec) ---------------- +TotEng = -3274.7630 KinEng = 668.5510 Temp = 309.7859 +PotEng = -3943.3140 E_bond = 0.0993 E_angle = 0.7566 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.4783 +E_coul = 25360.1714 E_long = -30015.8195 Press = -695.5255 +Volume = 11073.6289 SHAKE stats (type/ave/delta) on step 220000 - 2 0.956959 4.64464e-06 - 2 104.52 0.000403395 ----------------- Step 220000 ----- CPU = 3233.9223 (sec) ---------------- -TotEng = -3276.2119 KinEng = 634.8841 Temp = 294.1857 -PotEng = -3911.0960 E_bond = 0.3911 E_angle = 1.1077 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.6338 -E_coul = 25421.2680 E_long = -30016.4966 Press = -744.1995 -Volume = 10807.5658 + 2 0.956965 6.03075e-06 + 2 104.52 0.000521382 +---------------- Step 220000 ----- CPU = 2010.9260 (sec) ---------------- +TotEng = -3306.4196 KinEng = 630.5215 Temp = 292.1642 +PotEng = -3936.9411 E_bond = 0.0255 E_angle = 0.8214 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.3053 +E_coul = 25378.5302 E_long = -30015.6236 Press = -520.5682 +Volume = 10764.0966 SHAKE stats (type/ave/delta) on step 225000 - 2 0.957039 4.95019e-06 - 2 104.52 0.000462171 ----------------- Step 225000 ----- CPU = 3305.9740 (sec) ---------------- -TotEng = -3312.3561 KinEng = 630.7460 Temp = 292.2682 -PotEng = -3943.1021 E_bond = 0.0554 E_angle = 1.2107 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.1155 -E_coul = 25368.0828 E_long = -30015.5665 Press = -1003.4435 -Volume = 11064.3044 + 2 0.957029 7.01426e-06 + 2 104.52 0.000511497 +---------------- Step 225000 ----- CPU = 2055.4542 (sec) ---------------- +TotEng = -3278.6329 KinEng = 639.6705 Temp = 296.4036 +PotEng = -3918.3035 E_bond = 0.0866 E_angle = 1.1566 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0165 +E_coul = 25347.6505 E_long = -30012.2136 Press = 148.7011 +Volume = 11048.8413 SHAKE stats (type/ave/delta) on step 230000 - 2 0.956965 5.57468e-06 - 2 104.52 0.000470281 ----------------- Step 230000 ----- CPU = 3385.2309 (sec) ---------------- -TotEng = -3299.8556 KinEng = 663.0156 Temp = 307.2210 -PotEng = -3962.8712 E_bond = 0.0489 E_angle = 0.9690 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.5858 -E_coul = 25353.9259 E_long = -30017.4008 Press = -1089.7603 -Volume = 11037.6013 + 2 0.957002 5.67262e-06 + 2 104.52 0.000425866 +---------------- Step 230000 ----- CPU = 2101.2546 (sec) ---------------- +TotEng = -3308.3905 KinEng = 656.9594 Temp = 304.4147 +PotEng = -3965.3499 E_bond = 0.1041 E_angle = 0.7477 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.8971 +E_coul = 25257.7179 E_long = -30018.8167 Press = 1053.1112 +Volume = 11021.7748 SHAKE stats (type/ave/delta) on step 235000 - 2 0.957072 4.35942e-06 - 2 104.52 0.000363771 ----------------- Step 235000 ----- CPU = 3457.4256 (sec) ---------------- -TotEng = -3276.3344 KinEng = 646.8033 Temp = 299.7087 -PotEng = -3923.1378 E_bond = 0.5091 E_angle = 0.8708 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.3578 -E_coul = 25346.2405 E_long = -30013.1160 Press = -428.6228 -Volume = 11205.2117 + 2 0.956992 8.51553e-06 + 2 104.52 0.000522681 +---------------- Step 235000 ----- CPU = 2147.1847 (sec) ---------------- +TotEng = -3322.2716 KinEng = 637.1935 Temp = 295.2558 +PotEng = -3959.4651 E_bond = 0.0684 E_angle = 0.5009 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.1126 +E_coul = 25287.7069 E_long = -30015.8540 Press = 715.3348 +Volume = 10905.8659 SHAKE stats (type/ave/delta) on step 240000 - 2 0.957021 1.79745e-05 - 2 104.52 0.00137981 ----------------- Step 240000 ----- CPU = 3533.4419 (sec) ---------------- -TotEng = -3259.1012 KinEng = 629.0270 Temp = 291.4717 -PotEng = -3888.1282 E_bond = 1.2064 E_angle = 1.3018 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.8631 -E_coul = 25398.9276 E_long = -30018.4271 Press = 702.9426 -Volume = 10798.9411 + 2 0.956997 5.34547e-06 + 2 104.52 0.000507774 +---------------- Step 240000 ----- CPU = 2191.9163 (sec) ---------------- +TotEng = -3322.1988 KinEng = 680.2343 Temp = 315.1996 +PotEng = -4002.4330 E_bond = 0.1115 E_angle = 1.4446 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.1362 +E_coul = 25270.8471 E_long = -30015.9723 Press = -480.3050 +Volume = 10834.3737 SHAKE stats (type/ave/delta) on step 245000 - 2 0.956993 4.84234e-06 - 2 104.52 0.000408242 ----------------- Step 245000 ----- CPU = 3619.8397 (sec) ---------------- -TotEng = -3272.8561 KinEng = 655.3895 Temp = 303.6873 -PotEng = -3928.2456 E_bond = 0.1025 E_angle = 2.3063 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4398 -E_coul = 25331.0106 E_long = -30013.1047 Press = 458.8298 -Volume = 10923.8697 + 2 0.957023 7.16271e-06 + 2 104.52 0.000613841 +---------------- Step 245000 ----- CPU = 2238.1185 (sec) ---------------- +TotEng = -3216.6028 KinEng = 660.4428 Temp = 306.0288 +PotEng = -3877.0455 E_bond = 0.3660 E_angle = 1.1907 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.8242 +E_coul = 25439.8159 E_long = -30014.2423 Press = -192.2300 +Volume = 10954.1892 SHAKE stats (type/ave/delta) on step 250000 - 2 0.957036 7.43246e-06 - 2 104.52 0.000699317 ----------------- Step 250000 ----- CPU = 3700.6283 (sec) ---------------- -TotEng = -3345.6791 KinEng = 634.5097 Temp = 294.0123 -PotEng = -3980.1888 E_bond = 3.0173 E_angle = 0.8906 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.6682 -E_coul = 25293.0290 E_long = -30015.7939 Press = -99.6022 -Volume = 10884.7897 -Loop time of 3700.63 on 8 procs for 250000 steps with 1085 atoms + 2 0.956956 1.56888e-05 + 2 104.52 0.00115842 +---------------- Step 250000 ----- CPU = 2284.6057 (sec) ---------------- +TotEng = -3317.8720 KinEng = 637.0838 Temp = 295.2050 +PotEng = -3954.9558 E_bond = 0.0376 E_angle = 0.9403 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.4157 +E_coul = 25346.8154 E_long = -30016.1649 Press = -587.3899 +Volume = 10951.7519 +Loop time of 2284.61 on 6 procs for 250000 steps with 1085 atoms -Pair time (%) = 2229.02 (60.2336) -Bond time (%) = 0.314791 (0.00850643) -Kspce time (%) = 1073.55 (29.0101) -Neigh time (%) = 85.6447 (2.31433) -Comm time (%) = 102.534 (2.77071) -Outpt time (%) = 0.00398862 (0.000107782) -Other time (%) = 209.556 (5.66271) +Pair time (%) = 1704.81 (74.6216) +Bond time (%) = 0.277084 (0.0121283) +Kspce time (%) = 262.656 (11.4968) +Neigh time (%) = 65.8276 (2.88135) +Comm time (%) = 86.2444 (3.77502) +Outpt time (%) = 0.00291228 (0.000127474) +Other time (%) = 164.789 (7.21302) -FFT time (% of Kspce) = 53.7193 (5.00387) -FFT Gflps 3d (1d only) = 2.55206 13.214 +Nlocal: 180.833 ave 190 max 172 min +Histogram: 1 0 1 1 0 0 1 1 0 1 +Nghost: 5066.83 ave 5116 max 5044 min +Histogram: 2 0 3 0 0 0 0 0 0 1 +Neighs: 68886.7 ave 71528 max 66314 min +Histogram: 2 0 0 1 0 0 1 0 1 1 -Nlocal: 135.625 ave 146 max 127 min -Histogram: 1 0 1 2 1 1 0 1 0 1 -Nghost: 4335.25 ave 4378 max 4295 min -Histogram: 2 0 1 0 1 1 0 2 0 1 -Neighs: 52038.6 ave 60233 max 45497 min -Histogram: 2 0 1 2 0 0 0 1 1 1 - -Total # of neighbors = 416309 -Ave neighs/atom = 383.695 +Total # of neighbors = 413320 +Ave neighs/atom = 380.94 Ave special neighs/atom = 2.00922 -Neighbor list builds = 19924 -Dangerous builds = 2441 +Neighbor list builds = 19934 +Dangerous builds = 2476 reset_timestep 0 variable lambda equal ramp(0.0,1.0) -fix fADAPT all adapt 125000 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_lambda after yes +fix fADAPT all adapt/fep 125000 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_lambda after yes variable dlambda equal 0.002 @@ -597,4560 +600,4557 @@ dump_modify dCONF element C H O H run ${nsteps} run 2500000 PPPM initialization ... - G vector (1/distance) = 0.285891 + G vector (1/distance) = 0.28573 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.014453 - estimated relative force accuracy = 4.35247e-05 + estimated absolute RMS force accuracy = 0.0145422 + estimated relative force accuracy = 4.37936e-05 using double precision FFTs - 3d grid and FFT values/proc = 2744 512 + 3d grid and FFT values/proc = 3696 675 FEP settings ... temperature = 300.000000 tail no lj/cut/tip4p/long/soft lambda 1-2 3-4 SHAKE stats (type/ave/delta) on step 0 - 2 0.957036 7.43246e-06 - 2 104.52 0.000699317 -Memory usage per processor = 7.76436 Mbytes + 2 0.956956 1.56888e-05 + 2 104.52 0.00115842 +Memory usage per processor = 7.2998 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -3345.5968 KinEng = 634.5097 Temp = 294.0123 -PotEng = -3980.1066 E_bond = 3.0173 E_angle = 0.8906 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.6682 -E_coul = 27032.2818 E_long = -31754.9645 Press = -99.4004 -Volume = 10884.7897 +TotEng = -3317.7893 KinEng = 637.0838 Temp = 295.2050 +PotEng = -3954.8731 E_bond = 0.0376 E_angle = 0.9403 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.4157 +E_coul = 27068.4151 E_long = -31737.6818 Press = -586.0302 +Volume = 10951.7519 SHAKE stats (type/ave/delta) on step 5000 - 2 0.957035 1.06351e-05 - 2 104.52 0.00110046 ----------------- Step 5000 ----- CPU = 70.0211 (sec) ---------------- -TotEng = -3373.4275 KinEng = 655.2010 Temp = 303.5999 -PotEng = -4028.6286 E_bond = 0.4478 E_angle = 3.3169 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.0701 -E_coul = 26946.6793 E_long = -31757.1427 Press = 607.1653 -Volume = 10519.8141 + 2 0.957022 5.18487e-06 + 2 104.52 0.000397825 +---------------- Step 5000 ----- CPU = 45.4275 (sec) ---------------- +TotEng = -3210.1147 KinEng = 657.0809 Temp = 304.4710 +PotEng = -3867.1955 E_bond = 0.0625 E_angle = 1.1704 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.6302 +E_coul = 27096.0003 E_long = -31735.0590 Press = 1070.3816 +Volume = 11132.4310 SHAKE stats (type/ave/delta) on step 10000 - 2 0.956959 6.41312e-06 - 2 104.52 0.000391357 ----------------- Step 10000 ----- CPU = 150.2504 (sec) ---------------- -TotEng = -3342.8342 KinEng = 630.1650 Temp = 291.9990 -PotEng = -3972.9992 E_bond = 0.2626 E_angle = 1.4918 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.9109 -E_coul = 27025.9028 E_long = -31756.5673 Press = -54.6542 -Volume = 11089.6701 + 2 0.957017 4.53181e-06 + 2 104.52 0.000404742 +---------------- Step 10000 ----- CPU = 90.8405 (sec) ---------------- +TotEng = -3279.5294 KinEng = 643.3725 Temp = 298.1190 +PotEng = -3922.9019 E_bond = 0.1620 E_angle = 1.3446 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3192 +E_coul = 27058.1261 E_long = -31736.8538 Press = 654.9338 +Volume = 10973.0228 SHAKE stats (type/ave/delta) on step 15000 - 2 0.957037 1.03248e-05 - 2 104.52 0.000597708 ----------------- Step 15000 ----- CPU = 212.0405 (sec) ---------------- -TotEng = -3313.6670 KinEng = 619.7544 Temp = 287.1751 -PotEng = -3933.4214 E_bond = 0.0427 E_angle = 1.1115 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3008 -E_coul = 27085.4484 E_long = -31756.3248 Press = -346.0555 -Volume = 11097.9361 + 2 0.957008 6.0649e-06 + 2 104.52 0.000424725 +---------------- Step 15000 ----- CPU = 136.8711 (sec) ---------------- +TotEng = -3239.0235 KinEng = 653.4613 Temp = 302.7938 +PotEng = -3892.4848 E_bond = 0.2169 E_angle = 1.3733 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.0443 +E_coul = 27103.0568 E_long = -31739.1761 Press = 577.7604 +Volume = 10892.4178 SHAKE stats (type/ave/delta) on step 20000 - 2 0.956964 1.11917e-05 - 2 104.52 0.000982033 ----------------- Step 20000 ----- CPU = 283.2898 (sec) ---------------- -TotEng = -3375.7199 KinEng = 639.5846 Temp = 296.3638 -PotEng = -4015.3045 E_bond = 0.5330 E_angle = 0.6737 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.7771 -E_coul = 26943.7643 E_long = -31755.0526 Press = 653.7652 -Volume = 10741.0465 + 2 0.956991 8.34477e-06 + 2 104.52 0.000670139 +---------------- Step 20000 ----- CPU = 183.4176 (sec) ---------------- +TotEng = -3345.5191 KinEng = 629.9077 Temp = 291.8798 +PotEng = -3975.4268 E_bond = 0.0933 E_angle = 2.5915 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 856.7924 +E_coul = 26904.1424 E_long = -31739.0464 Press = 2100.3988 +Volume = 10886.1187 SHAKE stats (type/ave/delta) on step 25000 - 2 0.957027 7.52904e-06 - 2 104.52 0.00070436 ----------------- Step 25000 ----- CPU = 347.8037 (sec) ---------------- -TotEng = -3335.8982 KinEng = 638.2406 Temp = 295.7410 -PotEng = -3974.1387 E_bond = 0.1049 E_angle = 1.2994 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.8334 -E_coul = 27056.4116 E_long = -31755.7881 Press = -508.2948 -Volume = 10935.7210 + 2 0.957021 4.23416e-06 + 2 104.52 0.000422409 +---------------- Step 25000 ----- CPU = 228.9071 (sec) ---------------- +TotEng = -3306.8400 KinEng = 650.5061 Temp = 301.4245 +PotEng = -3957.3461 E_bond = 0.1685 E_angle = 1.1100 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.8771 +E_coul = 26996.1358 E_long = -31735.6375 Press = 1059.3837 +Volume = 10767.7219 SHAKE stats (type/ave/delta) on step 30000 - 2 0.956953 1.04379e-05 - 2 104.52 0.00080146 ----------------- Step 30000 ----- CPU = 430.4018 (sec) ---------------- -TotEng = -3257.5219 KinEng = 672.5896 Temp = 311.6573 -PotEng = -3930.1115 E_bond = 0.2243 E_angle = 1.2136 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.4041 -E_coul = 27057.3338 E_long = -31755.2873 Press = 324.9498 -Volume = 11066.3228 + 2 0.957031 6.53054e-06 + 2 104.52 0.000717541 +---------------- Step 30000 ----- CPU = 277.2233 (sec) ---------------- +TotEng = -3235.6639 KinEng = 690.8332 Temp = 320.1108 +PotEng = -3926.4971 E_bond = 0.2780 E_angle = 1.7477 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3939 +E_coul = 27080.1784 E_long = -31735.0950 Press = -361.9679 +Volume = 11132.1699 SHAKE stats (type/ave/delta) on step 35000 - 2 0.957016 5.20126e-06 - 2 104.52 0.000479532 ----------------- Step 35000 ----- CPU = 506.4745 (sec) ---------------- -TotEng = -3207.3771 KinEng = 682.1105 Temp = 316.0690 -PotEng = -3889.4876 E_bond = 0.1290 E_angle = 2.0899 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.0853 -E_coul = 27181.3415 E_long = -31755.1333 Press = -725.8747 -Volume = 10998.3317 + 2 0.956977 6.73399e-06 + 2 104.52 0.000555424 +---------------- Step 35000 ----- CPU = 325.9490 (sec) ---------------- +TotEng = -3271.9853 KinEng = 644.1546 Temp = 298.4814 +PotEng = -3916.1398 E_bond = 0.2605 E_angle = 1.3362 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3578 +E_coul = 27089.0814 E_long = -31738.1758 Press = 155.4860 +Volume = 10834.2100 SHAKE stats (type/ave/delta) on step 40000 - 2 0.956974 5.49337e-06 - 2 104.52 0.000473278 ----------------- Step 40000 ----- CPU = 583.4542 (sec) ---------------- -TotEng = -3289.1783 KinEng = 662.6674 Temp = 307.0596 -PotEng = -3951.8456 E_bond = 0.6738 E_angle = 3.5457 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.3900 -E_coul = 27061.6039 E_long = -31755.0591 Press = -74.1515 -Volume = 10977.8622 + 2 0.957033 1.10618e-05 + 2 104.52 0.000971595 +---------------- Step 40000 ----- CPU = 374.3418 (sec) ---------------- +TotEng = -3276.8256 KinEng = 641.3795 Temp = 297.1955 +PotEng = -3918.2052 E_bond = 0.4366 E_angle = 1.2559 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.8583 +E_coul = 27094.7897 E_long = -31738.5456 Press = -333.6602 +Volume = 11165.6815 SHAKE stats (type/ave/delta) on step 45000 - 2 0.956998 9.60295e-06 - 2 104.52 0.00132903 ----------------- Step 45000 ----- CPU = 654.6967 (sec) ---------------- -TotEng = -3311.0184 KinEng = 663.6963 Temp = 307.5364 -PotEng = -3974.7147 E_bond = 2.1927 E_angle = 1.4684 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5145 -E_coul = 27018.4692 E_long = -31756.3596 Press = 52.4469 -Volume = 11076.7143 + 2 0.956991 7.27808e-06 + 2 104.52 0.000462359 +---------------- Step 45000 ----- CPU = 422.3349 (sec) ---------------- +TotEng = -3305.4768 KinEng = 633.2454 Temp = 293.4264 +PotEng = -3938.7223 E_bond = 0.0892 E_angle = 0.3176 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8690 +E_coul = 27051.3895 E_long = -31737.3876 Press = 528.0387 +Volume = 10682.9279 SHAKE stats (type/ave/delta) on step 50000 - 2 0.957036 5.35383e-06 - 2 104.52 0.000568066 ----------------- Step 50000 ----- CPU = 738.1299 (sec) ---------------- -TotEng = -3364.0808 KinEng = 639.3230 Temp = 296.2426 -PotEng = -4003.4038 E_bond = 0.0561 E_angle = 2.7202 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.3542 -E_coul = 27044.4007 E_long = -31758.9350 Press = -564.2494 -Volume = 10807.8653 + 2 0.957027 4.95492e-06 + 2 104.52 0.000572622 +---------------- Step 50000 ----- CPU = 469.9504 (sec) ---------------- +TotEng = -3286.8480 KinEng = 655.6879 Temp = 303.8255 +PotEng = -3942.5359 E_bond = 0.8049 E_angle = 1.2430 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.9839 +E_coul = 27020.5102 E_long = -31737.0779 Press = 713.1284 +Volume = 10920.1944 SHAKE stats (type/ave/delta) on step 55000 - 2 0.956996 4.71829e-06 - 2 104.52 0.00036844 ----------------- Step 55000 ----- CPU = 817.5561 (sec) ---------------- -TotEng = -3338.3060 KinEng = 620.6648 Temp = 287.5970 -PotEng = -3958.9709 E_bond = 0.7375 E_angle = 1.5729 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.5929 -E_coul = 27041.9142 E_long = -31755.7883 Press = -10.0578 -Volume = 10983.4255 + 2 0.957032 8.86739e-06 + 2 104.52 0.000979198 +---------------- Step 55000 ----- CPU = 518.0873 (sec) ---------------- +TotEng = -3289.5937 KinEng = 660.5791 Temp = 306.0920 +PotEng = -3950.1728 E_bond = 0.0604 E_angle = 1.3416 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.2528 +E_coul = 27113.2838 E_long = -31736.1115 Press = -1018.0653 +Volume = 10630.5483 SHAKE stats (type/ave/delta) on step 60000 - 2 0.957001 6.83696e-06 - 2 104.52 0.000640195 ----------------- Step 60000 ----- CPU = 907.5750 (sec) ---------------- -TotEng = -3301.4770 KinEng = 671.2000 Temp = 311.0134 -PotEng = -3972.6770 E_bond = 0.3103 E_angle = 0.5551 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 845.1214 -E_coul = 26937.1935 E_long = -31755.8573 Press = 1886.9914 -Volume = 10955.2176 + 2 0.957001 4.40006e-06 + 2 104.52 0.000445069 +---------------- Step 60000 ----- CPU = 567.2747 (sec) ---------------- +TotEng = -3291.2307 KinEng = 630.5979 Temp = 292.1996 +PotEng = -3921.8286 E_bond = 0.0866 E_angle = 0.7558 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.5626 +E_coul = 27050.3718 E_long = -31736.6054 Press = 850.8037 +Volume = 10836.7407 SHAKE stats (type/ave/delta) on step 65000 - 2 0.957021 1.82913e-05 - 2 104.52 0.00119104 ----------------- Step 65000 ----- CPU = 976.9010 (sec) ---------------- -TotEng = -3285.0176 KinEng = 652.8720 Temp = 302.5208 -PotEng = -3937.8897 E_bond = 0.5604 E_angle = 1.0215 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.2896 -E_coul = 27103.8656 E_long = -31751.6268 Press = -41.3831 -Volume = 10662.6410 + 2 0.956969 6.93331e-06 + 2 104.52 0.000584579 +---------------- Step 65000 ----- CPU = 616.2061 (sec) ---------------- +TotEng = -3323.7501 KinEng = 652.3679 Temp = 302.2872 +PotEng = -3976.1180 E_bond = 0.2765 E_angle = 1.4066 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.6808 +E_coul = 27027.6008 E_long = -31738.0827 Press = -305.9971 +Volume = 10874.4089 SHAKE stats (type/ave/delta) on step 70000 - 2 0.956992 4.35102e-06 - 2 104.52 0.000460112 ----------------- Step 70000 ----- CPU = 1067.1000 (sec) ---------------- -TotEng = -3269.9962 KinEng = 648.7933 Temp = 300.6308 -PotEng = -3918.7895 E_bond = 0.3729 E_angle = 1.6479 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5090 -E_coul = 27121.9925 E_long = -31753.3118 Press = -870.0823 -Volume = 11257.7335 + 2 0.956991 2.20985e-05 + 2 104.52 0.000944368 +---------------- Step 70000 ----- CPU = 664.1603 (sec) ---------------- +TotEng = -3335.3906 KinEng = 642.7675 Temp = 297.8386 +PotEng = -3978.1580 E_bond = 0.7591 E_angle = 1.7600 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0040 +E_coul = 27012.3058 E_long = -31739.9870 Press = 133.3509 +Volume = 10784.1991 SHAKE stats (type/ave/delta) on step 75000 - 2 0.957019 8.22886e-06 - 2 104.52 0.000554664 ----------------- Step 75000 ----- CPU = 1139.5424 (sec) ---------------- -TotEng = -3273.9195 KinEng = 650.7403 Temp = 301.5330 -PotEng = -3924.6598 E_bond = 0.2456 E_angle = 1.5451 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.4593 -E_coul = 27086.8695 E_long = -31752.7793 Press = 193.3401 -Volume = 10838.9496 + 2 0.957006 1.81215e-05 + 2 104.52 0.00109075 +---------------- Step 75000 ----- CPU = 711.7634 (sec) ---------------- +TotEng = -3282.0875 KinEng = 640.0487 Temp = 296.5788 +PotEng = -3922.1362 E_bond = 0.1134 E_angle = 2.1346 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.1429 +E_coul = 27036.0722 E_long = -31737.5992 Press = 938.1891 +Volume = 10914.6264 SHAKE stats (type/ave/delta) on step 80000 - 2 0.957012 6.55464e-06 - 2 104.52 0.000521488 ----------------- Step 80000 ----- CPU = 1213.3203 (sec) ---------------- -TotEng = -3309.5504 KinEng = 633.8361 Temp = 293.7001 -PotEng = -3943.3866 E_bond = 0.6912 E_angle = 1.3969 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.8230 -E_coul = 27112.8074 E_long = -31755.1051 Press = -1070.6775 -Volume = 11047.9153 + 2 0.956994 8.25194e-06 + 2 104.52 0.000479215 +---------------- Step 80000 ----- CPU = 758.9546 (sec) ---------------- +TotEng = -3338.7488 KinEng = 622.8591 Temp = 288.6137 +PotEng = -3961.6079 E_bond = 0.0699 E_angle = 2.6516 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9562 +E_coul = 27027.0890 E_long = -31737.3747 Press = -71.8923 +Volume = 10875.1683 SHAKE stats (type/ave/delta) on step 85000 - 2 0.957027 6.39994e-06 - 2 104.52 0.000541753 ----------------- Step 85000 ----- CPU = 1281.1483 (sec) ---------------- -TotEng = -3321.7675 KinEng = 694.9106 Temp = 322.0002 -PotEng = -4016.6781 E_bond = 0.0297 E_angle = 0.6410 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 819.5481 -E_coul = 26920.7074 E_long = -31757.6042 Press = 1311.9034 -Volume = 10719.8095 + 2 0.956989 7.45287e-06 + 2 104.52 0.000507058 +---------------- Step 85000 ----- CPU = 806.5742 (sec) ---------------- +TotEng = -3264.7654 KinEng = 649.8485 Temp = 301.1198 +PotEng = -3914.6139 E_bond = 0.8795 E_angle = 2.7008 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.6112 +E_coul = 27102.6178 E_long = -31737.4231 Press = -136.8185 +Volume = 10933.7508 SHAKE stats (type/ave/delta) on step 90000 - 2 0.957011 5.11653e-06 - 2 104.52 0.000480074 ----------------- Step 90000 ----- CPU = 1349.0750 (sec) ---------------- -TotEng = -3270.3617 KinEng = 675.6234 Temp = 313.0630 -PotEng = -3945.9851 E_bond = 0.5409 E_angle = 0.6956 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1338 -E_coul = 27061.5606 E_long = -31752.9159 Press = 52.2547 -Volume = 11099.2468 + 2 0.957052 5.98695e-06 + 2 104.52 0.000367235 +---------------- Step 90000 ----- CPU = 854.8540 (sec) ---------------- +TotEng = -3270.7300 KinEng = 644.8527 Temp = 298.8049 +PotEng = -3915.5827 E_bond = 0.0863 E_angle = 2.5878 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.7960 +E_coul = 27044.4646 E_long = -31735.5175 Press = 612.1084 +Volume = 11191.2010 SHAKE stats (type/ave/delta) on step 95000 - 2 0.956998 6.19258e-06 - 2 104.52 0.000491002 ----------------- Step 95000 ----- CPU = 1421.4755 (sec) ---------------- -TotEng = -3327.9192 KinEng = 624.1813 Temp = 289.2264 -PotEng = -3952.1005 E_bond = 0.1482 E_angle = 0.4404 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.0960 -E_coul = 27058.5809 E_long = -31754.3660 Press = 153.6659 -Volume = 10821.2584 + 2 0.956995 5.63229e-06 + 2 104.52 0.00054231 +---------------- Step 95000 ----- CPU = 903.3659 (sec) ---------------- +TotEng = -3281.0225 KinEng = 630.3383 Temp = 292.0793 +PotEng = -3911.3609 E_bond = 0.2972 E_angle = 0.6262 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.1500 +E_coul = 27068.5928 E_long = -31738.0270 Press = 190.1640 +Volume = 11036.8858 SHAKE stats (type/ave/delta) on step 100000 - 2 0.957036 7.20936e-06 - 2 104.52 0.000603089 ----------------- Step 100000 ----- CPU = 1510.8927 (sec) ---------------- -TotEng = -3345.0405 KinEng = 634.8043 Temp = 294.1488 -PotEng = -3979.8448 E_bond = 0.1928 E_angle = 1.1775 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.2169 -E_coul = 27024.8951 E_long = -31752.3271 Press = -298.1814 -Volume = 11012.9674 + 2 0.956979 7.37557e-06 + 2 104.52 0.000610369 +---------------- Step 100000 ----- CPU = 952.1738 (sec) ---------------- +TotEng = -3321.8796 KinEng = 626.4823 Temp = 290.2926 +PotEng = -3948.3620 E_bond = 0.0739 E_angle = 0.5421 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2777 +E_coul = 27025.9343 E_long = -31734.1899 Press = 332.8049 +Volume = 10882.5339 SHAKE stats (type/ave/delta) on step 105000 - 2 0.957046 6.27201e-06 - 2 104.52 0.000475596 ----------------- Step 105000 ----- CPU = 1573.6052 (sec) ---------------- -TotEng = -3222.1540 KinEng = 657.1505 Temp = 304.5033 -PotEng = -3879.3045 E_bond = 0.2734 E_angle = 0.3950 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.9349 -E_coul = 27130.9544 E_long = -31755.8621 Press = 949.3860 -Volume = 10760.8802 + 2 0.956949 1.14982e-05 + 2 104.52 0.00145312 +---------------- Step 105000 ----- CPU = 1000.0601 (sec) ---------------- +TotEng = -3309.1607 KinEng = 618.2082 Temp = 286.4586 +PotEng = -3927.3689 E_bond = 0.1354 E_angle = 1.0053 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.1024 +E_coul = 27131.2253 E_long = -31738.8372 Press = -730.0264 +Volume = 10737.1084 SHAKE stats (type/ave/delta) on step 110000 - 2 0.957037 7.67487e-06 - 2 104.52 0.000712219 ----------------- Step 110000 ----- CPU = 1650.3399 (sec) ---------------- -TotEng = -3248.1232 KinEng = 664.6307 Temp = 307.9694 -PotEng = -3912.7539 E_bond = 0.1746 E_angle = 1.2020 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.1030 -E_coul = 27143.6714 E_long = -31754.9050 Press = -299.1119 -Volume = 10749.2399 + 2 0.956957 9.17896e-06 + 2 104.52 0.000800969 +---------------- Step 110000 ----- CPU = 1048.0627 (sec) ---------------- +TotEng = -3271.4493 KinEng = 660.8804 Temp = 306.2316 +PotEng = -3932.3298 E_bond = 0.3002 E_angle = 1.1945 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6492 +E_coul = 27075.4525 E_long = -31739.9261 Press = -158.8395 +Volume = 10955.4191 SHAKE stats (type/ave/delta) on step 115000 - 2 0.956999 7.99482e-06 - 2 104.52 0.000541692 ----------------- Step 115000 ----- CPU = 1742.6645 (sec) ---------------- -TotEng = -3317.7499 KinEng = 652.7459 Temp = 302.4623 -PotEng = -3970.4958 E_bond = 0.0896 E_angle = 0.6252 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.8921 -E_coul = 27093.9936 E_long = -31756.0963 Press = -1274.4692 -Volume = 10963.3920 + 2 0.957021 7.42143e-06 + 2 104.52 0.00055615 +---------------- Step 115000 ----- CPU = 1097.1037 (sec) ---------------- +TotEng = -3248.1267 KinEng = 669.8718 Temp = 310.3979 +PotEng = -3917.9985 E_bond = 0.2315 E_angle = 0.4127 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.0717 +E_coul = 27007.7960 E_long = -31737.5105 Press = 1322.8682 +Volume = 11048.4982 SHAKE stats (type/ave/delta) on step 120000 - 2 0.95698 4.94282e-06 - 2 104.52 0.000367987 ----------------- Step 120000 ----- CPU = 1823.6097 (sec) ---------------- -TotEng = -3290.8484 KinEng = 614.6950 Temp = 284.8307 -PotEng = -3905.5434 E_bond = 0.0622 E_angle = 0.3499 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5604 -E_coul = 27109.3412 E_long = -31755.8572 Press = -28.8018 -Volume = 11217.1631 + 2 0.956999 7.96671e-06 + 2 104.52 0.000579283 +---------------- Step 120000 ----- CPU = 1145.4803 (sec) ---------------- +TotEng = -3310.0145 KinEng = 637.2246 Temp = 295.2702 +PotEng = -3947.2391 E_bond = 0.1451 E_angle = 0.5016 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.4019 +E_coul = 27008.4440 E_long = -31738.7316 Press = 646.2746 +Volume = 10934.9299 SHAKE stats (type/ave/delta) on step 125000 - 2 0.956926 9.03909e-06 - 2 104.52 0.000818826 ----------------- Step 125000 ----- CPU = 1887.1632 (sec) ---------------- -TotEng = -3344.3205 KinEng = 633.7563 Temp = 293.6631 -PotEng = -3978.0768 E_bond = 0.2753 E_angle = 0.5039 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.5887 -E_coul = 26975.2670 E_long = -31750.7116 Press = 1117.2886 -Volume = 10802.2517 + 2 0.956952 6.01232e-06 + 2 104.52 0.000654633 +---------------- Step 125000 ----- CPU = 1193.3289 (sec) ---------------- +TotEng = -3281.0934 KinEng = 619.3915 Temp = 287.0069 +PotEng = -3900.4849 E_bond = 0.1590 E_angle = 1.1067 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.7803 +E_coul = 27079.9763 E_long = -31737.5072 Press = 717.9892 +Volume = 10972.8750 SHAKE stats (type/ave/delta) on step 130000 - 2 0.957055 9.39943e-06 - 2 104.52 0.00128167 ----------------- Step 130000 ----- CPU = 1971.4677 (sec) ---------------- -TotEng = -3224.1055 KinEng = 680.8672 Temp = 315.4929 -PotEng = -3904.9726 E_bond = 0.1316 E_angle = 0.4640 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.4596 -E_coul = 27097.8361 E_long = -31753.8639 Press = 645.9379 -Volume = 10837.8102 + 2 0.957033 5.59519e-06 + 2 104.52 0.000531758 +---------------- Step 130000 ----- CPU = 1239.5934 (sec) ---------------- +TotEng = -3344.7481 KinEng = 653.8682 Temp = 302.9823 +PotEng = -3998.6163 E_bond = 0.1029 E_angle = 0.7229 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3354 +E_coul = 26984.0494 E_long = -31737.8269 Press = -172.3705 +Volume = 10862.9715 SHAKE stats (type/ave/delta) on step 135000 - 2 0.956947 5.7033e-06 - 2 104.52 0.000440605 ----------------- Step 135000 ----- CPU = 2045.4835 (sec) ---------------- -TotEng = -3299.9416 KinEng = 651.5205 Temp = 301.8945 -PotEng = -3951.4621 E_bond = 0.1543 E_angle = 0.7856 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.9887 -E_coul = 27010.1605 E_long = -31754.5513 Press = 713.9874 -Volume = 11027.7801 + 2 0.957036 9.73056e-06 + 2 104.52 0.000871463 +---------------- Step 135000 ----- CPU = 1285.8812 (sec) ---------------- +TotEng = -3302.2800 KinEng = 641.2780 Temp = 297.1485 +PotEng = -3943.5580 E_bond = 0.0789 E_angle = 1.3995 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.5185 +E_coul = 27118.2677 E_long = -31735.8225 Press = -1578.2513 +Volume = 11143.2818 SHAKE stats (type/ave/delta) on step 140000 - 2 0.956957 8.96436e-06 - 2 104.52 0.000819386 ----------------- Step 140000 ----- CPU = 2130.7787 (sec) ---------------- -TotEng = -3296.4551 KinEng = 658.2221 Temp = 304.9998 -PotEng = -3954.6772 E_bond = 0.2258 E_angle = 0.4525 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.0292 -E_coul = 27011.3348 E_long = -31755.7196 Press = 1310.2198 -Volume = 10714.0769 + 2 0.956975 4.22525e-06 + 2 104.52 0.000410356 +---------------- Step 140000 ----- CPU = 1331.5812 (sec) ---------------- +TotEng = -3334.9250 KinEng = 645.6175 Temp = 299.1593 +PotEng = -3980.5425 E_bond = 0.1562 E_angle = 1.4451 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.6984 +E_coul = 26944.0599 E_long = -31735.9020 Press = 851.2756 +Volume = 10953.8988 SHAKE stats (type/ave/delta) on step 145000 - 2 0.957026 8.42463e-06 - 2 104.52 0.000915283 ----------------- Step 145000 ----- CPU = 2202.5406 (sec) ---------------- -TotEng = -3239.4001 KinEng = 659.2183 Temp = 305.4614 -PotEng = -3898.6184 E_bond = 0.0464 E_angle = 0.6919 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.6705 -E_coul = 27084.9956 E_long = -31756.0228 Press = 669.3812 -Volume = 11233.9461 + 2 0.957007 4.22112e-06 + 2 104.52 0.000396806 +---------------- Step 145000 ----- CPU = 1377.4610 (sec) ---------------- +TotEng = -3255.6490 KinEng = 660.9967 Temp = 306.2855 +PotEng = -3916.6456 E_bond = 0.1446 E_angle = 2.0249 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.4165 +E_coul = 27115.4315 E_long = -31735.6630 Press = -962.4281 +Volume = 11180.1163 SHAKE stats (type/ave/delta) on step 150000 - 2 0.956912 5.76326e-06 - 2 104.52 0.000394202 ----------------- Step 150000 ----- CPU = 2288.2399 (sec) ---------------- -TotEng = -3235.7834 KinEng = 662.8851 Temp = 307.1605 -PotEng = -3898.6685 E_bond = 0.1454 E_angle = 0.2200 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.6138 -E_coul = 27095.9143 E_long = -31750.5620 Press = 362.9073 -Volume = 11106.2303 + 2 0.956991 6.00102e-06 + 2 104.52 0.00041542 +---------------- Step 150000 ----- CPU = 1423.3662 (sec) ---------------- +TotEng = -3256.5165 KinEng = 675.1656 Temp = 312.8509 +PotEng = -3931.6821 E_bond = 0.1526 E_angle = 1.2645 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.0012 +E_coul = 27072.4564 E_long = -31738.5568 Press = 360.2344 +Volume = 10894.4303 SHAKE stats (type/ave/delta) on step 155000 - 2 0.957035 6.37815e-06 - 2 104.52 0.000484661 ----------------- Step 155000 ----- CPU = 2361.0942 (sec) ---------------- -TotEng = -3250.9429 KinEng = 659.4950 Temp = 305.5896 -PotEng = -3910.4379 E_bond = 0.1896 E_angle = 0.8373 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8586 -E_coul = 27119.6280 E_long = -31752.9514 Press = 281.1638 -Volume = 10814.3993 + 2 0.956996 1.48218e-05 + 2 104.52 0.00162271 +---------------- Step 155000 ----- CPU = 1472.2872 (sec) ---------------- +TotEng = -3330.1959 KinEng = 628.5222 Temp = 291.2378 +PotEng = -3958.7180 E_bond = 0.3135 E_angle = 1.3609 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.6052 +E_coul = 27072.4567 E_long = -31736.4543 Press = -1082.9832 +Volume = 10950.8913 SHAKE stats (type/ave/delta) on step 160000 - 2 0.95697 1.1736e-05 - 2 104.52 0.000897769 ----------------- Step 160000 ----- CPU = 2430.4817 (sec) ---------------- -TotEng = -3256.9985 KinEng = 680.9644 Temp = 315.5379 -PotEng = -3937.9629 E_bond = 0.1579 E_angle = 0.6208 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3606 -E_coul = 27050.8054 E_long = -31755.9077 Press = 968.9642 -Volume = 10809.4414 + 2 0.956989 7.69648e-06 + 2 104.52 0.000486252 +---------------- Step 160000 ----- CPU = 1520.6896 (sec) ---------------- +TotEng = -3279.3656 KinEng = 645.6459 Temp = 299.1724 +PotEng = -3925.0115 E_bond = 0.1590 E_angle = 1.2673 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.3269 +E_coul = 27126.1725 E_long = -31736.9373 Press = -934.8837 +Volume = 11041.3554 SHAKE stats (type/ave/delta) on step 165000 - 2 0.957036 6.69082e-06 - 2 104.52 0.000602494 ----------------- Step 165000 ----- CPU = 2523.6110 (sec) ---------------- -TotEng = -3372.9586 KinEng = 626.5421 Temp = 290.3203 -PotEng = -3999.5007 E_bond = 0.2565 E_angle = 0.8353 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.1224 -E_coul = 26936.2607 E_long = -31756.9755 Press = 1388.5102 -Volume = 10675.9772 + 2 0.956971 7.32989e-06 + 2 104.52 0.000623346 +---------------- Step 165000 ----- CPU = 1569.8133 (sec) ---------------- +TotEng = -3324.7703 KinEng = 641.5662 Temp = 297.2820 +PotEng = -3966.3365 E_bond = 0.1759 E_angle = 1.4368 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.2663 +E_coul = 26949.2926 E_long = -31735.5081 Press = 1152.8597 +Volume = 11010.1541 SHAKE stats (type/ave/delta) on step 170000 - 2 0.957027 6.84127e-06 - 2 104.52 0.00045702 ----------------- Step 170000 ----- CPU = 2603.9429 (sec) ---------------- -TotEng = -3297.3852 KinEng = 624.7697 Temp = 289.4990 -PotEng = -3922.1549 E_bond = 0.6897 E_angle = 0.2545 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.2586 -E_coul = 27055.2423 E_long = -31750.6000 Press = 511.8138 -Volume = 10969.4345 + 2 0.956987 1.08119e-05 + 2 104.52 0.00101441 +---------------- Step 170000 ----- CPU = 1618.4205 (sec) ---------------- +TotEng = -3303.6805 KinEng = 609.3868 Temp = 282.3711 +PotEng = -3913.0673 E_bond = 0.1110 E_angle = 1.7140 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.5629 +E_coul = 27045.4702 E_long = -31737.9255 Press = 993.1652 +Volume = 10911.0550 SHAKE stats (type/ave/delta) on step 175000 - 2 0.956999 9.31045e-06 - 2 104.52 0.000614795 ----------------- Step 175000 ----- CPU = 2681.5451 (sec) ---------------- -TotEng = -3276.2853 KinEng = 670.2306 Temp = 310.5642 -PotEng = -3946.5159 E_bond = 0.0502 E_angle = 0.4579 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.5711 -E_coul = 27097.6544 E_long = -31756.2495 Press = 37.4428 -Volume = 10664.7118 + 2 0.95701 6.37324e-06 + 2 104.52 0.000424177 +---------------- Step 175000 ----- CPU = 1666.6971 (sec) ---------------- +TotEng = -3295.3168 KinEng = 655.6687 Temp = 303.8167 +PotEng = -3950.9855 E_bond = 0.2930 E_angle = 1.4714 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.4532 +E_coul = 27042.4572 E_long = -31735.6603 Press = 157.7193 +Volume = 10842.1940 SHAKE stats (type/ave/delta) on step 180000 - 2 0.956951 5.88317e-06 - 2 104.52 0.000410065 ----------------- Step 180000 ----- CPU = 2758.6439 (sec) ---------------- -TotEng = -3292.3889 KinEng = 646.3648 Temp = 299.5055 -PotEng = -3938.7536 E_bond = 0.0404 E_angle = 0.5643 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.6474 -E_coul = 27113.8406 E_long = -31754.8463 Press = -956.4392 -Volume = 10979.8544 + 2 0.956998 7.31707e-06 + 2 104.52 0.000507804 +---------------- Step 180000 ----- CPU = 1714.7454 (sec) ---------------- +TotEng = -3301.6028 KinEng = 626.9665 Temp = 290.5169 +PotEng = -3928.5693 E_bond = 0.2745 E_angle = 1.3952 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0397 +E_coul = 27073.7844 E_long = -31739.0631 Press = -281.8689 +Volume = 11090.4114 SHAKE stats (type/ave/delta) on step 185000 - 2 0.957015 6.97098e-06 - 2 104.52 0.000490276 ----------------- Step 185000 ----- CPU = 2827.4302 (sec) ---------------- -TotEng = -3281.3472 KinEng = 656.6730 Temp = 304.2820 -PotEng = -3938.0202 E_bond = 0.1660 E_angle = 1.1341 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.7282 -E_coul = 27139.5129 E_long = -31754.5613 Press = -1349.0983 -Volume = 11028.2488 + 2 0.957004 6.8476e-06 + 2 104.52 0.000545233 +---------------- Step 185000 ----- CPU = 1763.7639 (sec) ---------------- +TotEng = -3269.9581 KinEng = 624.6795 Temp = 289.4572 +PotEng = -3894.6376 E_bond = 0.3021 E_angle = 0.7232 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 668.4709 +E_coul = 27174.8301 E_long = -31738.9639 Press = -775.6738 +Volume = 10824.9363 SHAKE stats (type/ave/delta) on step 190000 - 2 0.957004 1.27682e-05 - 2 104.52 0.00111759 ----------------- Step 190000 ----- CPU = 2914.7204 (sec) ---------------- -TotEng = -3281.5167 KinEng = 665.6638 Temp = 308.4481 -PotEng = -3947.1805 E_bond = 0.8677 E_angle = 0.5931 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.8913 -E_coul = 27124.5120 E_long = -31757.0447 Press = -1428.6849 -Volume = 11038.4047 + 2 0.957008 5.36452e-06 + 2 104.52 0.000403318 +---------------- Step 190000 ----- CPU = 1812.8594 (sec) ---------------- +TotEng = -3268.0362 KinEng = 663.4869 Temp = 307.4394 +PotEng = -3931.5231 E_bond = 0.4297 E_angle = 2.4843 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.6304 +E_coul = 27090.7899 E_long = -31738.8573 Press = -323.8265 +Volume = 10926.3099 SHAKE stats (type/ave/delta) on step 195000 - 2 0.957063 6.6879e-06 - 2 104.52 0.00054468 ----------------- Step 195000 ----- CPU = 2984.0439 (sec) ---------------- -TotEng = -3272.1505 KinEng = 634.1184 Temp = 293.8309 -PotEng = -3906.2689 E_bond = 0.7423 E_angle = 0.4523 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.4670 -E_coul = 27110.9946 E_long = -31755.9252 Press = -38.6727 -Volume = 11034.0839 + 2 0.95702 4.5176e-06 + 2 104.52 0.000374218 +---------------- Step 195000 ----- CPU = 1861.7414 (sec) ---------------- +TotEng = -3316.5254 KinEng = 648.8663 Temp = 300.6646 +PotEng = -3965.3917 E_bond = 0.3019 E_angle = 0.5383 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.8806 +E_coul = 26988.4798 E_long = -31734.5923 Press = 508.1798 +Volume = 10877.3384 SHAKE stats (type/ave/delta) on step 200000 - 2 0.957003 7.95576e-06 - 2 104.52 0.00060582 ----------------- Step 200000 ----- CPU = 3051.0477 (sec) ---------------- -TotEng = -3318.2753 KinEng = 650.6262 Temp = 301.4801 -PotEng = -3968.9014 E_bond = 0.0599 E_angle = 1.1765 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7339 -E_coul = 27018.1133 E_long = -31755.9851 Press = 934.7004 -Volume = 10607.3969 + 2 0.956979 4.63919e-06 + 2 104.52 0.000456019 +---------------- Step 200000 ----- CPU = 1910.3103 (sec) ---------------- +TotEng = -3215.7558 KinEng = 651.2190 Temp = 301.7548 +PotEng = -3866.9748 E_bond = 0.5678 E_angle = 0.6661 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.9384 +E_coul = 27179.3935 E_long = -31736.5406 Press = -58.5989 +Volume = 10907.5369 SHAKE stats (type/ave/delta) on step 205000 - 2 0.957048 7.86634e-06 - 2 104.52 0.000747955 ----------------- Step 205000 ----- CPU = 3130.6935 (sec) ---------------- -TotEng = -3223.1472 KinEng = 659.4777 Temp = 305.5816 -PotEng = -3882.6249 E_bond = 0.1804 E_angle = 0.8518 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8040 -E_coul = 27139.9603 E_long = -31754.4215 Press = 209.1044 -Volume = 11070.3201 + 2 0.956997 4.74452e-06 + 2 104.52 0.000435271 +---------------- Step 205000 ----- CPU = 1958.9186 (sec) ---------------- +TotEng = -3257.2505 KinEng = 654.3610 Temp = 303.2107 +PotEng = -3911.6115 E_bond = 0.4324 E_angle = 1.6873 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8104 +E_coul = 27073.3703 E_long = -31735.9119 Press = 478.4983 +Volume = 10892.6503 SHAKE stats (type/ave/delta) on step 210000 - 2 0.957002 7.06501e-06 - 2 104.52 0.000567752 ----------------- Step 210000 ----- CPU = 3203.3718 (sec) ---------------- -TotEng = -3328.3582 KinEng = 600.0114 Temp = 278.0268 -PotEng = -3928.3696 E_bond = 0.2261 E_angle = 1.0349 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7034 -E_coul = 27090.6511 E_long = -31754.9850 Press = -415.4182 -Volume = 11095.1353 + 2 0.957028 9.2755e-06 + 2 104.52 0.000720092 +---------------- Step 210000 ----- CPU = 2007.6586 (sec) ---------------- +TotEng = -3305.9432 KinEng = 642.4308 Temp = 297.6826 +PotEng = -3948.3740 E_bond = 0.3480 E_angle = 2.2906 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.8035 +E_coul = 27055.5524 E_long = -31738.3684 Press = -515.1509 +Volume = 11010.5221 SHAKE stats (type/ave/delta) on step 215000 - 2 0.956914 1.07841e-05 - 2 104.52 0.00112523 ----------------- Step 215000 ----- CPU = 3284.0741 (sec) ---------------- -TotEng = -3231.9396 KinEng = 669.7623 Temp = 310.3472 -PotEng = -3901.7020 E_bond = 0.3352 E_angle = 1.9901 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.2527 -E_coul = 27158.2538 E_long = -31757.5338 Press = -690.8166 -Volume = 11052.4190 + 2 0.957046 5.03518e-06 + 2 104.52 0.000416955 +---------------- Step 215000 ----- CPU = 2055.4203 (sec) ---------------- +TotEng = -3337.3438 KinEng = 615.9450 Temp = 285.4099 +PotEng = -3953.2888 E_bond = 0.1704 E_angle = 1.1270 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.3993 +E_coul = 27003.0680 E_long = -31740.0535 Press = 523.0144 +Volume = 11077.4546 SHAKE stats (type/ave/delta) on step 220000 - 2 0.956969 1.08128e-05 - 2 104.52 0.000991737 ----------------- Step 220000 ----- CPU = 3353.9756 (sec) ---------------- -TotEng = -3309.1450 KinEng = 600.7728 Temp = 278.3796 -PotEng = -3909.9178 E_bond = 0.4102 E_angle = 0.5776 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.5430 -E_coul = 27154.6280 E_long = -31755.0766 Press = -278.7119 -Volume = 10730.6143 + 2 0.957005 9.18316e-06 + 2 104.52 0.000703892 +---------------- Step 220000 ----- CPU = 2102.7277 (sec) ---------------- +TotEng = -3254.3749 KinEng = 654.6940 Temp = 303.3650 +PotEng = -3909.0689 E_bond = 0.1050 E_angle = 0.8757 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.2038 +E_coul = 27095.2404 E_long = -31735.4938 Press = 157.6413 +Volume = 10943.4521 SHAKE stats (type/ave/delta) on step 225000 - 2 0.957002 6.4187e-06 - 2 104.52 0.000728572 ----------------- Step 225000 ----- CPU = 3434.0259 (sec) ---------------- -TotEng = -3286.8830 KinEng = 655.0016 Temp = 303.5075 -PotEng = -3941.8846 E_bond = 1.6047 E_angle = 0.4874 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.8825 -E_coul = 27013.1402 E_long = -31755.9993 Press = 1462.0425 -Volume = 10964.7348 + 2 0.957037 5.0528e-06 + 2 104.52 0.000437055 +---------------- Step 225000 ----- CPU = 2150.1017 (sec) ---------------- +TotEng = -3274.5456 KinEng = 651.9825 Temp = 302.1086 +PotEng = -3926.5281 E_bond = 0.1621 E_angle = 2.0057 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5170 +E_coul = 27096.2166 E_long = -31735.4296 Press = -276.1525 +Volume = 10992.1723 SHAKE stats (type/ave/delta) on step 230000 - 2 0.957032 9.8083e-06 - 2 104.52 0.000900054 ----------------- Step 230000 ----- CPU = 3503.4478 (sec) ---------------- -TotEng = -3272.5167 KinEng = 658.3227 Temp = 305.0464 -PotEng = -3930.8394 E_bond = 0.2027 E_angle = 0.9528 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 669.7378 -E_coul = 27154.4833 E_long = -31756.2160 Press = -1358.6137 -Volume = 11153.9547 + 2 0.956981 6.52626e-06 + 2 104.52 0.000617088 +---------------- Step 230000 ----- CPU = 2197.3254 (sec) ---------------- +TotEng = -3319.4746 KinEng = 637.2571 Temp = 295.2853 +PotEng = -3956.7317 E_bond = 0.1287 E_angle = 1.5557 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.8887 +E_coul = 27017.2480 E_long = -31737.5527 Press = 557.0290 +Volume = 10820.0249 SHAKE stats (type/ave/delta) on step 235000 - 2 0.95703 1.0663e-05 - 2 104.52 0.000843597 ----------------- Step 235000 ----- CPU = 3590.0485 (sec) ---------------- -TotEng = -3257.6790 KinEng = 664.6456 Temp = 307.9763 -PotEng = -3922.3246 E_bond = 1.6006 E_angle = 2.4657 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.5623 -E_coul = 27114.7910 E_long = -31755.7442 Press = -453.6384 -Volume = 10947.0387 + 2 0.956989 4.93138e-06 + 2 104.52 0.000424092 +---------------- Step 235000 ----- CPU = 2245.1346 (sec) ---------------- +TotEng = -3330.1533 KinEng = 641.9484 Temp = 297.4591 +PotEng = -3972.1016 E_bond = 0.2895 E_angle = 1.1706 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.4588 +E_coul = 27044.9563 E_long = -31738.9769 Press = -473.2057 +Volume = 10949.6219 SHAKE stats (type/ave/delta) on step 240000 - 2 0.956984 6.41239e-06 - 2 104.52 0.000446604 ----------------- Step 240000 ----- CPU = 3670.0251 (sec) ---------------- -TotEng = -3289.0391 KinEng = 645.4923 Temp = 299.1012 -PotEng = -3934.5314 E_bond = 0.2137 E_angle = 1.5733 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1569 -E_coul = 27048.9316 E_long = -31756.4069 Press = 1067.4345 -Volume = 10805.9160 + 2 0.956926 1.05216e-05 + 2 104.52 0.000603143 +---------------- Step 240000 ----- CPU = 2293.4435 (sec) ---------------- +TotEng = -3279.8020 KinEng = 659.6524 Temp = 305.6626 +PotEng = -3939.4544 E_bond = 0.5262 E_angle = 1.5705 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.1027 +E_coul = 27056.9445 E_long = -31737.5982 Press = 139.0912 +Volume = 10791.9755 SHAKE stats (type/ave/delta) on step 245000 - 2 0.957027 6.95741e-06 - 2 104.52 0.000628862 ----------------- Step 245000 ----- CPU = 3748.4978 (sec) ---------------- -TotEng = -3281.4937 KinEng = 650.7572 Temp = 301.5408 -PotEng = -3932.2509 E_bond = 0.1863 E_angle = 2.8305 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.4175 -E_coul = 27142.3644 E_long = -31755.0497 Press = -971.5541 -Volume = 10804.0315 + 2 0.957031 7.35633e-06 + 2 104.52 0.000475889 +---------------- Step 245000 ----- CPU = 2341.8614 (sec) ---------------- +TotEng = -3323.0349 KinEng = 650.2333 Temp = 301.2981 +PotEng = -3973.2682 E_bond = 0.0816 E_angle = 2.0098 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.5445 +E_coul = 26994.0226 E_long = -31736.9268 Press = 380.5477 +Volume = 10862.3053 SHAKE stats (type/ave/delta) on step 250000 - 2 0.956992 6.64265e-06 - 2 104.52 0.000497286 ----------------- Step 250000 ----- CPU = 3823.6777 (sec) ---------------- -TotEng = -3251.8617 KinEng = 704.7978 Temp = 326.5816 -PotEng = -3956.6595 E_bond = 0.0850 E_angle = 0.4374 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.2403 -E_coul = 27014.6587 E_long = -31755.0809 Press = 1672.1613 -Volume = 10644.4361 + 2 0.95702 1.06199e-05 + 2 104.52 0.00076307 +---------------- Step 250000 ----- CPU = 2390.4025 (sec) ---------------- +TotEng = -3239.8790 KinEng = 672.0422 Temp = 311.4036 +PotEng = -3911.9212 E_bond = 0.4667 E_angle = 1.7991 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3129 +E_coul = 27091.8170 E_long = -31735.3169 Press = -227.2628 +Volume = 11198.9187 SHAKE stats (type/ave/delta) on step 255000 - 2 0.957009 7.37457e-06 - 2 104.52 0.000562899 ----------------- Step 255000 ----- CPU = 3899.0509 (sec) ---------------- -TotEng = -3253.4309 KinEng = 657.5137 Temp = 304.6716 -PotEng = -3910.9446 E_bond = 0.5064 E_angle = 2.9708 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.8105 -E_coul = 27084.0486 E_long = -31756.2808 Press = 107.3078 -Volume = 11082.8625 + 2 0.957043 5.36448e-06 + 2 104.52 0.000440738 +---------------- Step 255000 ----- CPU = 2436.5335 (sec) ---------------- +TotEng = -3346.9799 KinEng = 617.0453 Temp = 285.9198 +PotEng = -3964.0253 E_bond = 0.0600 E_angle = 1.5093 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.7734 +E_coul = 26996.2741 E_long = -31737.6421 Press = 215.4162 +Volume = 11079.9573 SHAKE stats (type/ave/delta) on step 260000 - 2 0.956981 7.83399e-06 - 2 104.52 0.000638555 ----------------- Step 260000 ----- CPU = 3969.6350 (sec) ---------------- -TotEng = -3368.5809 KinEng = 633.9222 Temp = 293.7400 -PotEng = -4002.5031 E_bond = 1.8621 E_angle = 0.4176 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.0112 -E_coul = 26950.8846 E_long = -31754.6786 Press = 1286.2100 -Volume = 10650.8198 + 2 0.957015 8.82266e-06 + 2 104.52 0.000495981 +---------------- Step 260000 ----- CPU = 2482.1895 (sec) ---------------- +TotEng = -3263.1994 KinEng = 641.1428 Temp = 297.0858 +PotEng = -3904.3422 E_bond = 0.3283 E_angle = 1.7844 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7976 +E_coul = 27073.8903 E_long = -31735.1427 Press = 840.3867 +Volume = 10880.2420 SHAKE stats (type/ave/delta) on step 265000 - 2 0.957009 1.23323e-05 - 2 104.52 0.00123759 ----------------- Step 265000 ----- CPU = 4049.8792 (sec) ---------------- -TotEng = -3245.3247 KinEng = 652.8495 Temp = 302.5103 -PotEng = -3898.1742 E_bond = 1.1429 E_angle = 0.6410 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.2880 -E_coul = 27156.0623 E_long = -31754.3085 Press = -741.4143 -Volume = 11044.8354 + 2 0.956968 4.74335e-06 + 2 104.52 0.000545374 +---------------- Step 265000 ----- CPU = 2528.7308 (sec) ---------------- +TotEng = -3322.4925 KinEng = 671.4653 Temp = 311.1363 +PotEng = -3993.9578 E_bond = 0.0586 E_angle = 2.1809 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.2043 +E_coul = 26939.6660 E_long = -31738.0676 Press = 711.1618 +Volume = 10885.0947 SHAKE stats (type/ave/delta) on step 270000 - 2 0.956941 1.05175e-05 - 2 104.52 0.000790426 ----------------- Step 270000 ----- CPU = 4125.4946 (sec) ---------------- -TotEng = -3339.0090 KinEng = 651.7011 Temp = 301.9782 -PotEng = -3990.7102 E_bond = 0.5503 E_angle = 1.0491 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.4959 -E_coul = 27014.6171 E_long = -31756.4225 Press = 327.7677 -Volume = 10676.5274 + 2 0.957003 2.44894e-05 + 2 104.52 0.00188634 +---------------- Step 270000 ----- CPU = 2574.2190 (sec) ---------------- +TotEng = -3287.7174 KinEng = 625.0631 Temp = 289.6350 +PotEng = -3912.7805 E_bond = 1.0394 E_angle = 2.0713 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.2081 +E_coul = 27101.0123 E_long = -31738.1116 Press = -425.3938 +Volume = 11072.2340 SHAKE stats (type/ave/delta) on step 275000 - 2 0.956969 6.36107e-06 - 2 104.52 0.000496851 ----------------- Step 275000 ----- CPU = 4191.1330 (sec) ---------------- -TotEng = -3191.1691 KinEng = 682.8632 Temp = 316.4178 -PotEng = -3874.0324 E_bond = 0.1274 E_angle = 1.3258 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.3020 -E_coul = 27159.4279 E_long = -31753.2155 Press = 81.5427 -Volume = 11012.4366 + 2 0.957052 2.3755e-05 + 2 104.52 0.00160034 +---------------- Step 275000 ----- CPU = 2620.2517 (sec) ---------------- +TotEng = -3224.8200 KinEng = 659.5250 Temp = 305.6035 +PotEng = -3884.3450 E_bond = 0.7360 E_angle = 1.9736 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.7089 +E_coul = 27175.5178 E_long = -31735.2813 Press = -679.0213 +Volume = 10776.0378 SHAKE stats (type/ave/delta) on step 280000 - 2 0.956941 7.29639e-06 - 2 104.52 0.000618725 ----------------- Step 280000 ----- CPU = 4263.0361 (sec) ---------------- -TotEng = -3286.5146 KinEng = 643.7120 Temp = 298.2763 -PotEng = -3930.2265 E_bond = 0.1859 E_angle = 0.5131 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4471 -E_coul = 27083.0602 E_long = -31755.4329 Press = 212.4922 -Volume = 10947.0556 + 2 0.95695 5.08589e-06 + 2 104.52 0.000415969 +---------------- Step 280000 ----- CPU = 2668.3115 (sec) ---------------- +TotEng = -3241.9796 KinEng = 670.3438 Temp = 310.6167 +PotEng = -3912.3234 E_bond = 0.0242 E_angle = 1.3693 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7806 +E_coul = 27065.2858 E_long = -31736.7833 Press = 534.9253 +Volume = 11017.9459 SHAKE stats (type/ave/delta) on step 285000 - 2 0.956992 1.32612e-05 - 2 104.52 0.00128521 ----------------- Step 285000 ----- CPU = 4349.0094 (sec) ---------------- -TotEng = -3267.9347 KinEng = 678.5590 Temp = 314.4233 -PotEng = -3946.4938 E_bond = 0.9092 E_angle = 2.3498 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5681 -E_coul = 27060.7370 E_long = -31755.0578 Press = -230.6505 -Volume = 10864.6161 + 2 0.956993 8.21309e-06 + 2 104.52 0.000554261 +---------------- Step 285000 ----- CPU = 2717.4506 (sec) ---------------- +TotEng = -3279.3795 KinEng = 618.2746 Temp = 286.4894 +PotEng = -3897.6541 E_bond = 0.2725 E_angle = 1.6627 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.8973 +E_coul = 27131.1861 E_long = -31734.6726 Press = -782.1150 +Volume = 11152.8461 SHAKE stats (type/ave/delta) on step 290000 - 2 0.957 7.34904e-06 - 2 104.52 0.0006288 ----------------- Step 290000 ----- CPU = 4427.5966 (sec) ---------------- -TotEng = -3327.1341 KinEng = 663.4495 Temp = 307.4221 -PotEng = -3990.5836 E_bond = 0.9322 E_angle = 2.1934 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.9000 -E_coul = 27042.0037 E_long = -31755.6130 Press = -704.8737 -Volume = 10890.1497 + 2 0.957073 4.84517e-06 + 2 104.52 0.000410716 +---------------- Step 290000 ----- CPU = 2765.2123 (sec) ---------------- +TotEng = -3261.2564 KinEng = 652.6837 Temp = 302.4335 +PotEng = -3913.9401 E_bond = 0.6450 E_angle = 1.3389 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.5574 +E_coul = 27061.4251 E_long = -31738.9064 Press = 769.6580 +Volume = 11016.7445 SHAKE stats (type/ave/delta) on step 295000 - 2 0.956961 6.7013e-06 - 2 104.52 0.000476552 ----------------- Step 295000 ----- CPU = 4502.9507 (sec) ---------------- -TotEng = -3259.4176 KinEng = 673.1532 Temp = 311.9184 -PotEng = -3932.5708 E_bond = 0.6785 E_angle = 1.5483 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.1186 -E_coul = 27060.0803 E_long = -31751.9964 Press = 497.1994 -Volume = 10976.3824 + 2 0.95705 1.46144e-05 + 2 104.52 0.000867214 +---------------- Step 295000 ----- CPU = 2814.1168 (sec) ---------------- +TotEng = -3315.2966 KinEng = 638.5570 Temp = 295.8876 +PotEng = -3953.8535 E_bond = 0.0947 E_angle = 1.0339 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4254 +E_coul = 27029.5394 E_long = -31735.9470 Press = 3.5273 +Volume = 11046.1634 SHAKE stats (type/ave/delta) on step 300000 - 2 0.957035 5.51843e-06 - 2 104.52 0.000400482 ----------------- Step 300000 ----- CPU = 4581.9595 (sec) ---------------- -TotEng = -3292.2869 KinEng = 638.5293 Temp = 295.8748 -PotEng = -3930.8162 E_bond = 0.7303 E_angle = 2.0932 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.7513 -E_coul = 27072.7522 E_long = -31753.1434 Press = 152.8524 -Volume = 10928.3909 + 2 0.956986 5.34253e-06 + 2 104.52 0.000519314 +---------------- Step 300000 ----- CPU = 2862.3906 (sec) ---------------- +TotEng = -3297.3479 KinEng = 647.9223 Temp = 300.2272 +PotEng = -3945.2702 E_bond = 0.2073 E_angle = 1.3663 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.6468 +E_coul = 27067.4893 E_long = -31735.9798 Press = -400.3429 +Volume = 11021.9097 SHAKE stats (type/ave/delta) on step 305000 - 2 0.956963 7.68067e-06 - 2 104.52 0.000527373 ----------------- Step 305000 ----- CPU = 4664.8135 (sec) ---------------- -TotEng = -3265.2564 KinEng = 638.6136 Temp = 295.9138 -PotEng = -3903.8700 E_bond = 0.4387 E_angle = 3.0254 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.4278 -E_coul = 27138.0179 E_long = -31750.7797 Press = -388.9045 -Volume = 10872.1949 + 2 0.95697 5.68212e-06 + 2 104.52 0.000705387 +---------------- Step 305000 ----- CPU = 2910.3556 (sec) ---------------- +TotEng = -3337.9919 KinEng = 626.2299 Temp = 290.1756 +PotEng = -3964.2219 E_bond = 0.0603 E_angle = 0.6009 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.2801 +E_coul = 27018.5038 E_long = -31739.6669 Press = 465.0449 +Volume = 10712.5280 SHAKE stats (type/ave/delta) on step 310000 - 2 0.957007 4.3603e-06 - 2 104.52 0.000368987 ----------------- Step 310000 ----- CPU = 4738.2673 (sec) ---------------- -TotEng = -3315.0306 KinEng = 627.5720 Temp = 290.7975 -PotEng = -3942.6026 E_bond = 1.2414 E_angle = 1.4635 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.4978 -E_coul = 27082.4137 E_long = -31757.2190 Press = 41.5919 -Volume = 10932.8463 + 2 0.956978 4.927e-06 + 2 104.52 0.000490676 +---------------- Step 310000 ----- CPU = 2958.1915 (sec) ---------------- +TotEng = -3300.1638 KinEng = 637.0428 Temp = 295.1860 +PotEng = -3937.2066 E_bond = 0.2224 E_angle = 0.4649 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.3123 +E_coul = 27070.4963 E_long = -31736.7025 Press = -438.4283 +Volume = 11178.1311 SHAKE stats (type/ave/delta) on step 315000 - 2 0.957011 6.87948e-06 - 2 104.52 0.000565791 ----------------- Step 315000 ----- CPU = 4816.3668 (sec) ---------------- -TotEng = -3268.0024 KinEng = 663.7468 Temp = 307.5598 -PotEng = -3931.7492 E_bond = 1.4139 E_angle = 1.6233 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.5102 -E_coul = 27126.1144 E_long = -31754.4111 Press = -962.6660 -Volume = 10835.1411 + 2 0.956975 6.44445e-06 + 2 104.52 0.000435982 +---------------- Step 315000 ----- CPU = 3005.6128 (sec) ---------------- +TotEng = -3296.0732 KinEng = 647.2876 Temp = 299.9331 +PotEng = -3943.3608 E_bond = 0.0955 E_angle = 0.9996 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.7871 +E_coul = 27058.3446 E_long = -31739.5875 Press = -9.4694 +Volume = 10784.6470 SHAKE stats (type/ave/delta) on step 320000 - 2 0.957034 8.86598e-06 - 2 104.52 0.000540087 ----------------- Step 320000 ----- CPU = 4884.8286 (sec) ---------------- -TotEng = -3272.7785 KinEng = 642.4857 Temp = 297.7081 -PotEng = -3915.2642 E_bond = 1.0749 E_angle = 2.3072 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3632 -E_coul = 27111.7672 E_long = -31752.7767 Press = -189.9988 -Volume = 10841.6254 + 2 0.956966 6.75268e-06 + 2 104.52 0.000790104 +---------------- Step 320000 ----- CPU = 3053.6165 (sec) ---------------- +TotEng = -3299.7223 KinEng = 647.2103 Temp = 299.8973 +PotEng = -3946.9326 E_bond = 0.1039 E_angle = 0.7728 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.6184 +E_coul = 27080.2903 E_long = -31739.7180 Press = -646.8601 +Volume = 10880.1876 SHAKE stats (type/ave/delta) on step 325000 - 2 0.957034 6.33131e-06 - 2 104.52 0.000476344 ----------------- Step 325000 ----- CPU = 4949.4200 (sec) ---------------- -TotEng = -3253.0187 KinEng = 685.1925 Temp = 317.4971 -PotEng = -3938.2112 E_bond = 0.0323 E_angle = 0.8394 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.2118 -E_coul = 27066.8236 E_long = -31754.1183 Press = 250.2347 -Volume = 10864.3579 + 2 0.957028 1.73251e-05 + 2 104.52 0.00151343 +---------------- Step 325000 ----- CPU = 3101.1583 (sec) ---------------- +TotEng = -3332.6281 KinEng = 617.1541 Temp = 285.9702 +PotEng = -3949.7822 E_bond = 0.1253 E_angle = 0.5746 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.6613 +E_coul = 27061.1063 E_long = -31737.2497 Press = -548.1481 +Volume = 11023.1265 SHAKE stats (type/ave/delta) on step 330000 - 2 0.956991 1.30061e-05 - 2 104.52 0.000883522 ----------------- Step 330000 ----- CPU = 5023.3940 (sec) ---------------- -TotEng = -3299.9474 KinEng = 625.7634 Temp = 289.9595 -PotEng = -3925.7108 E_bond = 0.1322 E_angle = 2.1484 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.9125 -E_coul = 27120.3761 E_long = -31756.2800 Press = -840.2011 -Volume = 11158.3077 + 2 0.956978 4.87571e-06 + 2 104.52 0.000452563 +---------------- Step 330000 ----- CPU = 3149.3371 (sec) ---------------- +TotEng = -3295.5778 KinEng = 641.4928 Temp = 297.2480 +PotEng = -3937.0706 E_bond = 0.0800 E_angle = 0.9159 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.0867 +E_coul = 27020.1922 E_long = -31736.3453 Press = 736.6243 +Volume = 11053.4988 SHAKE stats (type/ave/delta) on step 335000 - 2 0.956989 5.40212e-06 - 2 104.52 0.000528757 ----------------- Step 335000 ----- CPU = 5103.0480 (sec) ---------------- -TotEng = -3233.9035 KinEng = 649.4241 Temp = 300.9231 -PotEng = -3883.3276 E_bond = 0.1519 E_angle = 2.1837 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.9938 -E_coul = 27158.2407 E_long = -31753.8976 Press = -347.6210 -Volume = 11134.2615 + 2 0.957005 8.99351e-06 + 2 104.52 0.000633111 +---------------- Step 335000 ----- CPU = 3197.9304 (sec) ---------------- +TotEng = -3295.7008 KinEng = 649.1201 Temp = 300.7822 +PotEng = -3944.8209 E_bond = 0.0264 E_angle = 0.4985 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.1730 +E_coul = 27024.8422 E_long = -31736.3610 Press = 1132.1319 +Volume = 10634.5882 SHAKE stats (type/ave/delta) on step 340000 - 2 0.95704 7.889e-06 - 2 104.52 0.000737009 ----------------- Step 340000 ----- CPU = 5184.7212 (sec) ---------------- -TotEng = -3260.0596 KinEng = 640.4235 Temp = 296.7525 -PotEng = -3900.4831 E_bond = 0.8906 E_angle = 0.9042 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.0949 -E_coul = 27181.7504 E_long = -31755.1233 Press = -1890.1168 -Volume = 11412.4797 + 2 0.957066 7.36676e-06 + 2 104.52 0.000820825 +---------------- Step 340000 ----- CPU = 3246.7823 (sec) ---------------- +TotEng = -3219.7995 KinEng = 629.8161 Temp = 291.8374 +PotEng = -3849.6157 E_bond = 0.2511 E_angle = 0.7575 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 633.5587 +E_coul = 27251.1910 E_long = -31735.3739 Press = -1284.0219 +Volume = 10943.5708 SHAKE stats (type/ave/delta) on step 345000 - 2 0.957001 5.77507e-06 - 2 104.52 0.000612977 ----------------- Step 345000 ----- CPU = 5272.9536 (sec) ---------------- -TotEng = -3221.5756 KinEng = 644.8079 Temp = 298.7841 -PotEng = -3866.3835 E_bond = 0.8934 E_angle = 2.2053 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.6717 -E_coul = 27130.5491 E_long = -31755.7029 Press = 947.8585 -Volume = 10936.3032 + 2 0.957086 5.70767e-06 + 2 104.52 0.000480085 +---------------- Step 345000 ----- CPU = 3295.3216 (sec) ---------------- +TotEng = -3272.5718 KinEng = 643.5958 Temp = 298.2224 +PotEng = -3916.1676 E_bond = 0.4005 E_angle = 0.4802 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.7537 +E_coul = 27068.3347 E_long = -31738.1366 Press = 630.5407 +Volume = 10866.4505 SHAKE stats (type/ave/delta) on step 350000 - 2 0.957046 1.69115e-05 - 2 104.52 0.0015373 ----------------- Step 350000 ----- CPU = 5361.3788 (sec) ---------------- -TotEng = -3265.0765 KinEng = 621.7133 Temp = 288.0828 -PotEng = -3886.7898 E_bond = 0.2209 E_angle = 1.7520 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.9111 -E_coul = 27167.1471 E_long = -31753.8209 Press = -699.9738 -Volume = 11090.2713 + 2 0.957034 8.1037e-06 + 2 104.52 0.000678895 +---------------- Step 350000 ----- CPU = 3343.6134 (sec) ---------------- +TotEng = -3246.4503 KinEng = 666.0288 Temp = 308.6172 +PotEng = -3912.4791 E_bond = 0.6735 E_angle = 2.2950 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.7094 +E_coul = 27115.7893 E_long = -31736.9463 Press = -130.0815 +Volume = 10784.4104 SHAKE stats (type/ave/delta) on step 355000 - 2 0.957019 1.31918e-05 - 2 104.52 0.000894607 ----------------- Step 355000 ----- CPU = 5449.5834 (sec) ---------------- -TotEng = -3344.8691 KinEng = 635.3526 Temp = 294.4028 -PotEng = -3980.2217 E_bond = 0.3820 E_angle = 1.4445 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.5289 -E_coul = 26971.8138 E_long = -31757.3910 Press = 827.4641 -Volume = 10847.8930 + 2 0.956992 8.32623e-06 + 2 104.52 0.000461083 +---------------- Step 355000 ----- CPU = 3391.6770 (sec) ---------------- +TotEng = -3260.4531 KinEng = 648.6160 Temp = 300.5486 +PotEng = -3909.0691 E_bond = 1.2653 E_angle = 1.9640 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.9928 +E_coul = 27073.3959 E_long = -31733.6870 Press = 772.6068 +Volume = 10712.4453 SHAKE stats (type/ave/delta) on step 360000 - 2 0.956939 9.08239e-06 - 2 104.52 0.000707613 ----------------- Step 360000 ----- CPU = 5531.1397 (sec) ---------------- -TotEng = -3281.2924 KinEng = 652.7750 Temp = 302.4758 -PotEng = -3934.0674 E_bond = 0.1885 E_angle = 2.5209 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.7404 -E_coul = 27082.7950 E_long = -31757.3122 Press = 495.4396 -Volume = 10586.9446 + 2 0.957014 6.15488e-06 + 2 104.52 0.000565192 +---------------- Step 360000 ----- CPU = 3439.9309 (sec) ---------------- +TotEng = -3313.4922 KinEng = 635.8635 Temp = 294.6396 +PotEng = -3949.3558 E_bond = 0.2244 E_angle = 0.9055 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.4359 +E_coul = 27003.4670 E_long = -31735.3884 Press = 779.8066 +Volume = 10811.8121 SHAKE stats (type/ave/delta) on step 365000 - 2 0.957026 4.91604e-06 - 2 104.52 0.000393085 ----------------- Step 365000 ----- CPU = 5613.2656 (sec) ---------------- -TotEng = -3315.5025 KinEng = 608.6533 Temp = 282.0312 -PotEng = -3924.1559 E_bond = 0.1287 E_angle = 1.3119 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8385 -E_coul = 27100.3319 E_long = -31756.7669 Press = 144.4068 -Volume = 10837.5768 + 2 0.956992 5.51843e-06 + 2 104.52 0.000478838 +---------------- Step 365000 ----- CPU = 3488.5548 (sec) ---------------- +TotEng = -3285.0488 KinEng = 620.2425 Temp = 287.4012 +PotEng = -3905.2913 E_bond = 0.1308 E_angle = 2.0353 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.5250 +E_coul = 27135.1094 E_long = -31736.0918 Press = -714.0830 +Volume = 10899.2186 SHAKE stats (type/ave/delta) on step 370000 - 2 0.957048 4.38705e-06 - 2 104.52 0.000412479 ----------------- Step 370000 ----- CPU = 5696.6756 (sec) ---------------- -TotEng = -3239.8134 KinEng = 665.0482 Temp = 308.1628 -PotEng = -3904.8616 E_bond = 0.1964 E_angle = 2.2608 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.3439 -E_coul = 27145.4873 E_long = -31754.1500 Press = 72.8942 -Volume = 10898.2036 + 2 0.957001 9.6802e-06 + 2 104.52 0.000959553 +---------------- Step 370000 ----- CPU = 3536.7582 (sec) ---------------- +TotEng = -3292.7576 KinEng = 629.1651 Temp = 291.5357 +PotEng = -3921.9227 E_bond = 0.3077 E_angle = 0.7828 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.8487 +E_coul = 27110.7535 E_long = -31736.6154 Press = -348.4454 +Volume = 10891.9770 SHAKE stats (type/ave/delta) on step 375000 - 2 0.956999 5.49959e-06 - 2 104.52 0.00039719 ----------------- Step 375000 ----- CPU = 5762.6180 (sec) ---------------- -TotEng = -3308.9660 KinEng = 640.9494 Temp = 296.9962 -PotEng = -3949.9154 E_bond = 0.3292 E_angle = 2.0163 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.0293 -E_coul = 27061.1640 E_long = -31754.4542 Press = -226.8278 -Volume = 10844.2446 + 2 0.957019 5.03595e-06 + 2 104.52 0.000408806 +---------------- Step 375000 ----- CPU = 3584.9102 (sec) ---------------- +TotEng = -3346.2108 KinEng = 644.3284 Temp = 298.5619 +PotEng = -3990.5392 E_bond = 1.4167 E_angle = 1.8446 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.9027 +E_coul = 27032.4492 E_long = -31739.1523 Press = -1078.4956 +Volume = 10872.8716 SHAKE stats (type/ave/delta) on step 380000 - 2 0.95701 5.59882e-06 - 2 104.52 0.000376056 ----------------- Step 380000 ----- CPU = 5839.6684 (sec) ---------------- -TotEng = -3310.4065 KinEng = 650.4894 Temp = 301.4167 -PotEng = -3960.8959 E_bond = 0.4555 E_angle = 3.2900 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.8671 -E_coul = 27069.4615 E_long = -31753.9700 Press = -746.2601 -Volume = 10977.2385 + 2 0.957014 6.59509e-06 + 2 104.52 0.000653493 +---------------- Step 380000 ----- CPU = 3630.9576 (sec) ---------------- +TotEng = -3318.2089 KinEng = 659.8605 Temp = 305.7590 +PotEng = -3978.0694 E_bond = 0.9925 E_angle = 2.4501 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2163 +E_coul = 27039.5104 E_long = -31738.2388 Press = -581.8468 +Volume = 10952.4952 SHAKE stats (type/ave/delta) on step 385000 - 2 0.956985 1.40328e-05 - 2 104.52 0.0014466 ----------------- Step 385000 ----- CPU = 5901.5929 (sec) ---------------- -TotEng = -3270.1202 KinEng = 628.4852 Temp = 291.2207 -PotEng = -3898.6053 E_bond = 0.1003 E_angle = 1.6097 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8191 -E_coul = 27092.8749 E_long = -31756.0094 Press = 808.7149 -Volume = 10884.6424 + 2 0.957046 8.61881e-06 + 2 104.52 0.000865287 +---------------- Step 385000 ----- CPU = 3676.7051 (sec) ---------------- +TotEng = -3288.0682 KinEng = 669.5886 Temp = 310.2667 +PotEng = -3957.6568 E_bond = 0.1384 E_angle = 2.4553 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9085 +E_coul = 27026.2168 E_long = -31738.3757 Press = 428.5714 +Volume = 10783.1475 SHAKE stats (type/ave/delta) on step 390000 - 2 0.957061 5.33183e-06 - 2 104.52 0.000449785 ----------------- Step 390000 ----- CPU = 5979.3820 (sec) ---------------- -TotEng = -3291.3178 KinEng = 630.9140 Temp = 292.3461 -PotEng = -3922.2318 E_bond = 0.3651 E_angle = 3.5064 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3364 -E_coul = 27118.2804 E_long = -31753.7200 Press = -744.6425 -Volume = 10940.1509 + 2 0.956979 8.28436e-06 + 2 104.52 0.000851922 +---------------- Step 390000 ----- CPU = 3721.5361 (sec) ---------------- +TotEng = -3290.8859 KinEng = 626.2016 Temp = 290.1625 +PotEng = -3917.0875 E_bond = 0.6045 E_angle = 2.9547 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1380 +E_coul = 27058.7904 E_long = -31735.5751 Press = 107.5843 +Volume = 11233.7445 SHAKE stats (type/ave/delta) on step 395000 - 2 0.956933 6.94951e-06 - 2 104.52 0.00062437 ----------------- Step 395000 ----- CPU = 6062.2893 (sec) ---------------- -TotEng = -3239.3631 KinEng = 656.0951 Temp = 304.0142 -PotEng = -3895.4582 E_bond = 0.9763 E_angle = 2.6058 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.9154 -E_coul = 27109.6672 E_long = -31752.6229 Press = 476.3878 -Volume = 11094.2319 + 2 0.956969 5.49049e-06 + 2 104.52 0.000458352 +---------------- Step 395000 ----- CPU = 3766.1464 (sec) ---------------- +TotEng = -3280.4823 KinEng = 661.6336 Temp = 306.5806 +PotEng = -3942.1159 E_bond = 1.1661 E_angle = 0.7305 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.7926 +E_coul = 27104.5220 E_long = -31737.3270 Press = -969.3715 +Volume = 10738.9832 SHAKE stats (type/ave/delta) on step 400000 - 2 0.956964 6.48954e-06 - 2 104.52 0.000679646 ----------------- Step 400000 ----- CPU = 6138.9323 (sec) ---------------- -TotEng = -3273.8645 KinEng = 662.4783 Temp = 306.9720 -PotEng = -3936.3429 E_bond = 2.4472 E_angle = 2.6844 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.2863 -E_coul = 27078.9607 E_long = -31756.7214 Press = -496.6572 -Volume = 11054.3882 + 2 0.956951 5.86779e-06 + 2 104.52 0.000541001 +---------------- Step 400000 ----- CPU = 3811.8164 (sec) ---------------- +TotEng = -3273.3258 KinEng = 631.2917 Temp = 292.5211 +PotEng = -3904.6175 E_bond = 0.1001 E_angle = 4.5799 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.7905 +E_coul = 27150.8030 E_long = -31734.8910 Press = -1089.0884 +Volume = 11052.8720 SHAKE stats (type/ave/delta) on step 405000 - 2 0.957013 9.64337e-06 - 2 104.52 0.00088894 ----------------- Step 405000 ----- CPU = 6221.9846 (sec) ---------------- -TotEng = -3295.5771 KinEng = 646.4911 Temp = 299.5641 -PotEng = -3942.0682 E_bond = 0.0959 E_angle = 3.4096 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4504 -E_coul = 27064.1636 E_long = -31753.1877 Press = -441.7510 -Volume = 11206.3161 + 2 0.956975 4.63424e-06 + 2 104.52 0.000459991 +---------------- Step 405000 ----- CPU = 3861.0787 (sec) ---------------- +TotEng = -3259.8100 KinEng = 630.1482 Temp = 291.9912 +PotEng = -3889.9582 E_bond = 0.1335 E_angle = 1.8416 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.1188 +E_coul = 27137.9658 E_long = -31735.0178 Press = -260.3248 +Volume = 10941.1107 SHAKE stats (type/ave/delta) on step 410000 - 2 0.957003 1.21235e-05 - 2 104.52 0.00103386 ----------------- Step 410000 ----- CPU = 6285.8446 (sec) ---------------- -TotEng = -3294.1964 KinEng = 644.4048 Temp = 298.5973 -PotEng = -3938.6012 E_bond = 0.1395 E_angle = 3.9530 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9301 -E_coul = 27112.6097 E_long = -31755.2336 Press = -536.2042 -Volume = 10876.7630 + 2 0.957016 6.98333e-06 + 2 104.52 0.000692676 +---------------- Step 410000 ----- CPU = 3909.3051 (sec) ---------------- +TotEng = -3271.0420 KinEng = 632.0459 Temp = 292.8706 +PotEng = -3903.0879 E_bond = 0.1187 E_angle = 2.1870 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.2430 +E_coul = 27105.3953 E_long = -31739.0320 Press = 472.1840 +Volume = 10781.3268 SHAKE stats (type/ave/delta) on step 415000 - 2 0.957025 2.13824e-05 - 2 104.52 0.00122296 ----------------- Step 415000 ----- CPU = 6361.0803 (sec) ---------------- -TotEng = -3287.0296 KinEng = 673.9773 Temp = 312.3003 -PotEng = -3961.0069 E_bond = 2.2910 E_angle = 0.5738 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4687 -E_coul = 27047.0802 E_long = -31752.4205 Press = -236.3499 -Volume = 10912.6309 + 2 0.956951 4.05832e-06 + 2 104.52 0.000370053 +---------------- Step 415000 ----- CPU = 3957.1819 (sec) ---------------- +TotEng = -3252.1724 KinEng = 657.9258 Temp = 304.8625 +PotEng = -3910.0983 E_bond = 0.5271 E_angle = 0.7096 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.0186 +E_coul = 27112.2423 E_long = -31736.5959 Press = 2.9874 +Volume = 10855.6127 SHAKE stats (type/ave/delta) on step 420000 - 2 0.957061 5.65152e-06 - 2 104.52 0.000417754 ----------------- Step 420000 ----- CPU = 6442.8838 (sec) ---------------- -TotEng = -3310.9551 KinEng = 638.5243 Temp = 295.8725 -PotEng = -3949.4794 E_bond = 0.2913 E_angle = 3.5387 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.9894 -E_coul = 27024.7000 E_long = -31754.9988 Press = 810.1937 -Volume = 10899.4817 + 2 0.956953 8.05814e-06 + 2 104.52 0.000738544 +---------------- Step 420000 ----- CPU = 4005.7787 (sec) ---------------- +TotEng = -3373.4114 KinEng = 633.8190 Temp = 293.6922 +PotEng = -4007.2305 E_bond = 1.6560 E_angle = 1.4362 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.0746 +E_coul = 26946.6800 E_long = -31739.0772 Press = 167.4820 +Volume = 10677.2101 SHAKE stats (type/ave/delta) on step 425000 - 2 0.957008 1.50661e-05 - 2 104.52 0.00168786 ----------------- Step 425000 ----- CPU = 6504.9241 (sec) ---------------- -TotEng = -3259.8078 KinEng = 657.0989 Temp = 304.4794 -PotEng = -3916.9067 E_bond = 1.0409 E_angle = 1.5936 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.9751 -E_coul = 27096.5895 E_long = -31753.1058 Press = 8.5201 -Volume = 11064.5286 + 2 0.956984 9.73831e-06 + 2 104.52 0.000870894 +---------------- Step 425000 ----- CPU = 4054.6753 (sec) ---------------- +TotEng = -3249.3321 KinEng = 679.6507 Temp = 314.9292 +PotEng = -3928.9828 E_bond = 0.2302 E_angle = 2.2612 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.7510 +E_coul = 27107.7834 E_long = -31738.0086 Press = -498.9518 +Volume = 10931.1166 SHAKE stats (type/ave/delta) on step 430000 - 2 0.957045 1.0328e-05 - 2 104.52 0.000819243 ----------------- Step 430000 ----- CPU = 6591.7044 (sec) ---------------- -TotEng = -3374.2163 KinEng = 623.6124 Temp = 288.9628 -PotEng = -3997.8288 E_bond = 0.8000 E_angle = 1.5563 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.6500 -E_coul = 26970.6736 E_long = -31757.5087 Press = 186.0473 -Volume = 11012.2383 + 2 0.957043 8.44971e-06 + 2 104.52 0.000573258 +---------------- Step 430000 ----- CPU = 4103.5681 (sec) ---------------- +TotEng = -3281.3727 KinEng = 656.4370 Temp = 304.1727 +PotEng = -3937.8097 E_bond = 1.4310 E_angle = 1.7355 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.8292 +E_coul = 27049.2344 E_long = -31738.0398 Press = 78.5216 +Volume = 10809.6204 SHAKE stats (type/ave/delta) on step 435000 - 2 0.95706 1.44997e-05 - 2 104.52 0.00105059 ----------------- Step 435000 ----- CPU = 6667.4555 (sec) ---------------- -TotEng = -3249.6145 KinEng = 661.9297 Temp = 306.7178 -PotEng = -3911.5442 E_bond = 0.1966 E_angle = 3.2883 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.8639 -E_coul = 27068.5757 E_long = -31754.4687 Press = 729.0619 -Volume = 11076.5627 + 2 0.957017 4.6223e-06 + 2 104.52 0.000495876 +---------------- Step 435000 ----- CPU = 4152.3587 (sec) ---------------- +TotEng = -3242.8309 KinEng = 675.9029 Temp = 313.1926 +PotEng = -3918.7338 E_bond = 0.1696 E_angle = 2.3928 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.4822 +E_coul = 27118.7188 E_long = -31737.4971 Press = -768.2445 +Volume = 10998.1783 SHAKE stats (type/ave/delta) on step 440000 - 2 0.957049 7.72251e-06 - 2 104.52 0.0005877 ----------------- Step 440000 ----- CPU = 6744.9573 (sec) ---------------- -TotEng = -3316.8821 KinEng = 637.4715 Temp = 295.3847 -PotEng = -3954.3537 E_bond = 0.5487 E_angle = 1.9022 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 660.0852 -E_coul = 27136.2837 E_long = -31753.1736 Press = -1633.9263 -Volume = 10859.9282 + 2 0.957011 6.29869e-06 + 2 104.52 0.000457296 +---------------- Step 440000 ----- CPU = 4202.0330 (sec) ---------------- +TotEng = -3246.3175 KinEng = 652.7857 Temp = 302.4808 +PotEng = -3899.1032 E_bond = 0.4741 E_angle = 1.2318 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6523 +E_coul = 27114.0300 E_long = -31733.4915 Press = 54.4052 +Volume = 10767.6215 SHAKE stats (type/ave/delta) on step 445000 - 2 0.956982 5.83494e-06 - 2 104.52 0.000554757 ----------------- Step 445000 ----- CPU = 6821.3335 (sec) ---------------- -TotEng = -3300.8642 KinEng = 641.6951 Temp = 297.3417 -PotEng = -3942.5594 E_bond = 0.9115 E_angle = 1.7748 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7516 -E_coul = 27063.6769 E_long = -31756.6741 Press = -9.1130 -Volume = 10956.0576 + 2 0.957047 7.49404e-06 + 2 104.52 0.000623454 +---------------- Step 445000 ----- CPU = 4250.8522 (sec) ---------------- +TotEng = -3262.0602 KinEng = 660.4567 Temp = 306.0353 +PotEng = -3922.5169 E_bond = 0.3623 E_angle = 2.4148 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.6630 +E_coul = 27061.2358 E_long = -31738.1928 Press = 478.0984 +Volume = 10882.2957 SHAKE stats (type/ave/delta) on step 450000 - 2 0.956999 8.58267e-06 - 2 104.52 0.00055926 ----------------- Step 450000 ----- CPU = 6880.9441 (sec) ---------------- -TotEng = -3365.4658 KinEng = 622.1934 Temp = 288.3052 -PotEng = -3987.6592 E_bond = 0.0890 E_angle = 2.8150 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.4202 -E_coul = 27012.4099 E_long = -31751.3933 Press = -601.8770 -Volume = 11033.6580 + 2 0.956994 1.2224e-05 + 2 104.52 0.00105909 +---------------- Step 450000 ----- CPU = 4299.3836 (sec) ---------------- +TotEng = -3299.0142 KinEng = 613.2751 Temp = 284.1728 +PotEng = -3912.2892 E_bond = 0.3207 E_angle = 2.1195 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.8265 +E_coul = 27063.7890 E_long = -31734.3449 Press = 61.4815 +Volume = 11258.0807 SHAKE stats (type/ave/delta) on step 455000 - 2 0.956993 9.41419e-06 - 2 104.52 0.000941463 ----------------- Step 455000 ----- CPU = 6940.7264 (sec) ---------------- -TotEng = -3310.1548 KinEng = 620.5790 Temp = 287.5572 -PotEng = -3930.7338 E_bond = 0.4508 E_angle = 0.8597 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.3596 -E_coul = 27080.5271 E_long = -31754.9310 Press = 484.0022 -Volume = 10720.7273 + 2 0.956987 6.02372e-06 + 2 104.52 0.0005195 +---------------- Step 455000 ----- CPU = 4347.3482 (sec) ---------------- +TotEng = -3307.7741 KinEng = 648.7607 Temp = 300.6157 +PotEng = -3956.5348 E_bond = 0.9182 E_angle = 2.1642 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1109 +E_coul = 27042.5420 E_long = -31737.2702 Press = -483.1812 +Volume = 11020.0782 SHAKE stats (type/ave/delta) on step 460000 - 2 0.956944 1.02414e-05 - 2 104.52 0.000960727 ----------------- Step 460000 ----- CPU = 6998.3968 (sec) ---------------- -TotEng = -3280.7426 KinEng = 683.7074 Temp = 316.8089 -PotEng = -3964.4500 E_bond = 0.3660 E_angle = 1.4106 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.2781 -E_coul = 27028.3895 E_long = -31754.8942 Press = 208.6524 -Volume = 10900.5548 + 2 0.956987 8.9005e-06 + 2 104.52 0.000669093 +---------------- Step 460000 ----- CPU = 4394.0139 (sec) ---------------- +TotEng = -3343.5339 KinEng = 651.1486 Temp = 301.7222 +PotEng = -3994.6825 E_bond = 0.3370 E_angle = 2.5204 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8258 +E_coul = 26988.3442 E_long = -31736.7100 Press = -390.0611 +Volume = 11142.5047 SHAKE stats (type/ave/delta) on step 465000 - 2 0.957021 4.92406e-06 - 2 104.52 0.000425909 ----------------- Step 465000 ----- CPU = 7064.1013 (sec) ---------------- -TotEng = -3290.2139 KinEng = 647.5458 Temp = 300.0528 -PotEng = -3937.7597 E_bond = 0.2444 E_angle = 1.4438 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.1262 -E_coul = 27107.1800 E_long = -31757.7540 Press = -520.6114 -Volume = 10853.6268 + 2 0.95698 9.78183e-06 + 2 104.52 0.000726445 +---------------- Step 465000 ----- CPU = 4440.2475 (sec) ---------------- +TotEng = -3336.9544 KinEng = 661.8629 Temp = 306.6869 +PotEng = -3998.8173 E_bond = 0.2092 E_angle = 2.4254 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4747 +E_coul = 26990.0166 E_long = -31734.9433 Press = -615.1866 +Volume = 11060.8749 SHAKE stats (type/ave/delta) on step 470000 - 2 0.957025 6.31015e-06 - 2 104.52 0.000617619 ----------------- Step 470000 ----- CPU = 7141.8534 (sec) ---------------- -TotEng = -3295.0274 KinEng = 658.1751 Temp = 304.9781 -PotEng = -3953.2026 E_bond = 0.6146 E_angle = 0.5716 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.1083 -E_coul = 27062.1870 E_long = -31753.6841 Press = -739.2895 -Volume = 11231.4084 + 2 0.956982 5.50053e-06 + 2 104.52 0.000458926 +---------------- Step 470000 ----- CPU = 4487.1702 (sec) ---------------- +TotEng = -3241.6498 KinEng = 637.9878 Temp = 295.6239 +PotEng = -3879.6377 E_bond = 0.3390 E_angle = 0.6506 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2331 +E_coul = 27165.7496 E_long = -31736.6100 Press = -457.2133 +Volume = 11156.7255 SHAKE stats (type/ave/delta) on step 475000 - 2 0.957041 5.04267e-06 - 2 104.52 0.000424294 ----------------- Step 475000 ----- CPU = 7225.2131 (sec) ---------------- -TotEng = -3333.4993 KinEng = 668.6974 Temp = 309.8537 -PotEng = -4002.1967 E_bond = 0.6935 E_angle = 1.8488 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.7205 -E_coul = 27006.4287 E_long = -31756.8883 Press = -405.7717 -Volume = 11037.8569 + 2 0.956975 6.09678e-06 + 2 104.52 0.00060886 +---------------- Step 475000 ----- CPU = 4535.0100 (sec) ---------------- +TotEng = -3322.1178 KinEng = 631.2789 Temp = 292.5152 +PotEng = -3953.3967 E_bond = 0.1151 E_angle = 1.0275 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8916 +E_coul = 27040.4028 E_long = -31735.8337 Press = -346.8495 +Volume = 10985.7074 SHAKE stats (type/ave/delta) on step 480000 - 2 0.956986 5.53525e-06 - 2 104.52 0.000531343 ----------------- Step 480000 ----- CPU = 7293.4911 (sec) ---------------- -TotEng = -3272.7204 KinEng = 645.7883 Temp = 299.2384 -PotEng = -3918.5088 E_bond = 0.5483 E_angle = 1.9818 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.9850 -E_coul = 27116.1302 E_long = -31756.1540 Press = -171.3269 -Volume = 10839.7334 + 2 0.95702 1.11489e-05 + 2 104.52 0.000501159 +---------------- Step 480000 ----- CPU = 4583.4648 (sec) ---------------- +TotEng = -3274.1908 KinEng = 660.4297 Temp = 306.0228 +PotEng = -3934.6205 E_bond = 1.5379 E_angle = 1.5134 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.5003 +E_coul = 27012.4953 E_long = -31735.6675 Press = 1335.5467 +Volume = 10834.8938 SHAKE stats (type/ave/delta) on step 485000 - 2 0.957036 4.97782e-06 - 2 104.52 0.000449578 ----------------- Step 485000 ----- CPU = 7379.7374 (sec) ---------------- -TotEng = -3293.5481 KinEng = 689.1313 Temp = 319.3222 -PotEng = -3982.6794 E_bond = 0.1761 E_angle = 1.7193 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.1866 -E_coul = 26976.1473 E_long = -31755.9087 Press = 926.5384 -Volume = 10835.1328 + 2 0.95699 7.69195e-06 + 2 104.52 0.000668182 +---------------- Step 485000 ----- CPU = 4631.8364 (sec) ---------------- +TotEng = -3262.7448 KinEng = 660.0522 Temp = 305.8479 +PotEng = -3922.7971 E_bond = 0.1804 E_angle = 0.7676 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.0946 +E_coul = 27082.6033 E_long = -31737.4429 Press = -199.4004 +Volume = 11290.7315 SHAKE stats (type/ave/delta) on step 490000 - 2 0.956957 4.63235e-06 - 2 104.52 0.000438128 ----------------- Step 490000 ----- CPU = 7461.9131 (sec) ---------------- -TotEng = -3275.1514 KinEng = 638.5917 Temp = 295.9037 -PotEng = -3913.7432 E_bond = 0.6690 E_angle = 2.4038 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.5815 -E_coul = 27117.8462 E_long = -31753.2437 Press = -139.4337 -Volume = 10971.4327 + 2 0.957051 8.84509e-06 + 2 104.52 0.000808004 +---------------- Step 490000 ----- CPU = 4679.4081 (sec) ---------------- +TotEng = -3344.6546 KinEng = 624.8327 Temp = 289.5282 +PotEng = -3969.4873 E_bond = 0.8212 E_angle = 1.1622 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.3658 +E_coul = 27020.4104 E_long = -31738.2470 Press = 409.6071 +Volume = 10791.8278 SHAKE stats (type/ave/delta) on step 495000 - 2 0.957038 9.7415e-06 - 2 104.52 0.000707589 ----------------- Step 495000 ----- CPU = 7538.3696 (sec) ---------------- -TotEng = -3353.5578 KinEng = 625.6442 Temp = 289.9042 -PotEng = -3979.2020 E_bond = 0.6697 E_angle = 1.1850 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.9741 -E_coul = 27040.9265 E_long = -31752.9573 Press = -658.3439 -Volume = 10787.7025 + 2 0.957044 4.56807e-06 + 2 104.52 0.000419893 +---------------- Step 495000 ----- CPU = 4728.3216 (sec) ---------------- +TotEng = -3271.7087 KinEng = 643.8236 Temp = 298.3280 +PotEng = -3915.5323 E_bond = 0.3438 E_angle = 1.9874 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.3628 +E_coul = 27096.4128 E_long = -31737.6391 Press = -353.4733 +Volume = 11009.7599 SHAKE stats (type/ave/delta) on step 500000 - 2 0.95702 5.18723e-06 - 2 104.52 0.000456801 ----------------- Step 500000 ----- CPU = 7626.9050 (sec) ---------------- -TotEng = -3307.4656 KinEng = 639.2972 Temp = 296.2306 -PotEng = -3946.7628 E_bond = 0.4277 E_angle = 3.4544 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3099 -E_coul = 27038.8196 E_long = -31755.7745 Press = 39.6237 -Volume = 11227.1316 + 2 0.956991 8.63469e-06 + 2 104.52 0.000828753 +---------------- Step 500000 ----- CPU = 4777.4330 (sec) ---------------- +TotEng = -3260.3599 KinEng = 674.6947 Temp = 312.6327 +PotEng = -3935.0546 E_bond = 0.6658 E_angle = 0.5298 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5172 +E_coul = 27087.8301 E_long = -31737.5975 Press = -713.5000 +Volume = 11124.8555 SHAKE stats (type/ave/delta) on step 505000 - 2 0.956957 8.91875e-06 - 2 104.52 0.0007497 ----------------- Step 505000 ----- CPU = 7709.9242 (sec) ---------------- -TotEng = -3334.4652 KinEng = 645.0181 Temp = 298.8815 -PotEng = -3979.4833 E_bond = 0.5315 E_angle = 2.4685 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.6824 -E_coul = 26993.5562 E_long = -31755.7218 Press = 381.2163 -Volume = 10938.1267 + 2 0.957006 5.84627e-06 + 2 104.52 0.000458717 +---------------- Step 505000 ----- CPU = 4825.7688 (sec) ---------------- +TotEng = -3304.2558 KinEng = 653.1391 Temp = 302.6445 +PotEng = -3957.3949 E_bond = 0.5788 E_angle = 1.3818 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.2410 +E_coul = 27005.6537 E_long = -31735.2501 Press = 653.4642 +Volume = 10782.4164 SHAKE stats (type/ave/delta) on step 510000 - 2 0.957072 5.67341e-06 - 2 104.52 0.000585579 ----------------- Step 510000 ----- CPU = 7791.5964 (sec) ---------------- -TotEng = -3325.8744 KinEng = 632.2411 Temp = 292.9610 -PotEng = -3958.1155 E_bond = 0.2705 E_angle = 3.1041 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.8227 -E_coul = 27031.0814 E_long = -31757.3941 Press = 114.8650 -Volume = 10964.9693 + 2 0.957048 4.48921e-06 + 2 104.52 0.000509265 +---------------- Step 510000 ----- CPU = 4872.5574 (sec) ---------------- +TotEng = -3293.6183 KinEng = 659.3135 Temp = 305.5055 +PotEng = -3952.9317 E_bond = 1.6527 E_angle = 1.5647 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.1979 +E_coul = 27019.9663 E_long = -31738.3134 Press = 56.9969 +Volume = 11012.8592 SHAKE stats (type/ave/delta) on step 515000 - 2 0.957039 7.76414e-06 - 2 104.52 0.000471167 ----------------- Step 515000 ----- CPU = 7864.3396 (sec) ---------------- -TotEng = -3306.3357 KinEng = 655.5316 Temp = 303.7531 -PotEng = -3961.8673 E_bond = 0.3533 E_angle = 1.1602 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1655 -E_coul = 27047.5113 E_long = -31754.0575 Press = 235.0550 -Volume = 10732.2492 + 2 0.956967 6.71726e-06 + 2 104.52 0.000541522 +---------------- Step 515000 ----- CPU = 4917.5137 (sec) ---------------- +TotEng = -3242.9252 KinEng = 689.9725 Temp = 319.7120 +PotEng = -3932.8977 E_bond = 0.2898 E_angle = 2.8102 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.0751 +E_coul = 27031.9326 E_long = -31737.0055 Press = 729.9840 +Volume = 10869.6685 SHAKE stats (type/ave/delta) on step 520000 - 2 0.956991 7.98494e-06 - 2 104.52 0.000565143 ----------------- Step 520000 ----- CPU = 7944.4935 (sec) ---------------- -TotEng = -3310.1230 KinEng = 668.6311 Temp = 309.8230 -PotEng = -3978.7541 E_bond = 0.0424 E_angle = 1.6983 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.1287 -E_coul = 27042.6371 E_long = -31755.2606 Press = -401.4078 -Volume = 10980.6258 + 2 0.957013 6.56296e-06 + 2 104.52 0.000501103 +---------------- Step 520000 ----- CPU = 4962.4741 (sec) ---------------- +TotEng = -3293.6638 KinEng = 650.2473 Temp = 301.3046 +PotEng = -3943.9112 E_bond = 0.2120 E_angle = 1.4162 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.7695 +E_coul = 27032.4466 E_long = -31736.7555 Press = 662.8957 +Volume = 10829.7459 SHAKE stats (type/ave/delta) on step 525000 - 2 0.957042 1.12453e-05 - 2 104.52 0.000699653 ----------------- Step 525000 ----- CPU = 8030.1315 (sec) ---------------- -TotEng = -3331.1701 KinEng = 664.4428 Temp = 307.8823 -PotEng = -3995.6128 E_bond = 1.4870 E_angle = 1.0180 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.4958 -E_coul = 26962.5556 E_long = -31754.1693 Press = 517.2126 -Volume = 10883.5285 + 2 0.957036 6.42912e-06 + 2 104.52 0.000452223 +---------------- Step 525000 ----- CPU = 5007.5880 (sec) ---------------- +TotEng = -3330.9128 KinEng = 615.7198 Temp = 285.3056 +PotEng = -3946.6327 E_bond = 0.0431 E_angle = 2.2611 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.2606 +E_coul = 27096.9383 E_long = -31737.1358 Press = -923.1458 +Volume = 11046.6674 SHAKE stats (type/ave/delta) on step 530000 - 2 0.956986 5.48772e-06 - 2 104.52 0.000402976 ----------------- Step 530000 ----- CPU = 8115.6563 (sec) ---------------- -TotEng = -3255.8972 KinEng = 641.1953 Temp = 297.1101 -PotEng = -3897.0925 E_bond = 0.6116 E_angle = 1.1235 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7007 -E_coul = 27122.5972 E_long = -31756.1255 Press = 270.1631 -Volume = 11038.5522 + 2 0.957061 7.95756e-06 + 2 104.52 0.000532457 +---------------- Step 530000 ----- CPU = 5055.0605 (sec) ---------------- +TotEng = -3264.3850 KinEng = 621.3875 Temp = 287.9318 +PotEng = -3885.7725 E_bond = 0.2857 E_angle = 3.1816 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.8664 +E_coul = 27128.0458 E_long = -31735.1521 Press = -288.5803 +Volume = 11139.3826 SHAKE stats (type/ave/delta) on step 535000 - 2 0.956973 7.55777e-06 - 2 104.52 0.000660231 ----------------- Step 535000 ----- CPU = 8197.7097 (sec) ---------------- -TotEng = -3309.2265 KinEng = 668.3789 Temp = 309.7062 -PotEng = -3977.6054 E_bond = 0.4337 E_angle = 1.3280 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8015 -E_coul = 27024.1815 E_long = -31757.3501 Press = 379.1722 -Volume = 10739.1218 + 2 0.957022 7.61916e-06 + 2 104.52 0.000808932 +---------------- Step 535000 ----- CPU = 5101.8269 (sec) ---------------- +TotEng = -3315.0353 KinEng = 641.9741 Temp = 297.4710 +PotEng = -3957.0093 E_bond = 0.4205 E_angle = 1.7196 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.4042 +E_coul = 27071.8316 E_long = -31737.3853 Press = -752.4177 +Volume = 10981.3564 SHAKE stats (type/ave/delta) on step 540000 - 2 0.957012 5.10198e-06 - 2 104.52 0.000575553 ----------------- Step 540000 ----- CPU = 8279.6898 (sec) ---------------- -TotEng = -3236.5308 KinEng = 636.6092 Temp = 294.9851 -PotEng = -3873.1400 E_bond = 0.1946 E_angle = 2.1350 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.3909 -E_coul = 27136.2189 E_long = -31755.0793 Press = 737.4508 -Volume = 10876.1190 + 2 0.956966 1.35687e-05 + 2 104.52 0.00122103 +---------------- Step 540000 ----- CPU = 5149.7076 (sec) ---------------- +TotEng = -3282.7617 KinEng = 648.4848 Temp = 300.4878 +PotEng = -3931.2465 E_bond = 0.7607 E_angle = 0.8254 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.0558 +E_coul = 27025.3485 E_long = -31736.2369 Press = 756.0638 +Volume = 11167.3623 SHAKE stats (type/ave/delta) on step 545000 - 2 0.956986 4.67418e-06 - 2 104.52 0.000397588 ----------------- Step 545000 ----- CPU = 8359.8663 (sec) ---------------- -TotEng = -3320.0224 KinEng = 644.5097 Temp = 298.6459 -PotEng = -3964.5321 E_bond = 0.2260 E_angle = 1.1570 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.5461 -E_coul = 27032.4481 E_long = -31756.9093 Press = -134.6168 -Volume = 11125.4037 + 2 0.956989 1.07362e-05 + 2 104.52 0.000809491 +---------------- Step 545000 ----- CPU = 5197.7028 (sec) ---------------- +TotEng = -3271.6181 KinEng = 677.1060 Temp = 313.7500 +PotEng = -3948.7241 E_bond = 0.2094 E_angle = 1.2737 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.6301 +E_coul = 27054.6852 E_long = -31737.5224 Press = 76.3684 +Volume = 10972.5287 SHAKE stats (type/ave/delta) on step 550000 - 2 0.957016 4.67574e-06 - 2 104.52 0.000391343 ----------------- Step 550000 ----- CPU = 8418.5253 (sec) ---------------- -TotEng = -3343.9917 KinEng = 639.1571 Temp = 296.1657 -PotEng = -3983.1489 E_bond = 0.3175 E_angle = 1.0660 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.7003 -E_coul = 26984.4611 E_long = -31756.6937 Press = 853.2207 -Volume = 10849.2448 + 2 0.957064 7.45279e-06 + 2 104.52 0.000537593 +---------------- Step 550000 ----- CPU = 5245.9285 (sec) ---------------- +TotEng = -3303.0612 KinEng = 659.6100 Temp = 305.6429 +PotEng = -3962.6712 E_bond = 0.1593 E_angle = 1.1800 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.0004 +E_coul = 27020.7271 E_long = -31736.7381 Press = 58.1078 +Volume = 10884.6243 SHAKE stats (type/ave/delta) on step 555000 - 2 0.956964 1.19359e-05 - 2 104.52 0.000765107 ----------------- Step 555000 ----- CPU = 8493.3223 (sec) ---------------- -TotEng = -3246.6961 KinEng = 657.3003 Temp = 304.5727 -PotEng = -3903.9964 E_bond = 0.3758 E_angle = 2.1866 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.0602 -E_coul = 27161.0430 E_long = -31755.6620 Press = -967.9791 -Volume = 11051.3346 + 2 0.95702 1.31433e-05 + 2 104.52 0.000835434 +---------------- Step 555000 ----- CPU = 5293.9056 (sec) ---------------- +TotEng = -3291.0264 KinEng = 654.2868 Temp = 303.1763 +PotEng = -3945.3133 E_bond = 0.4425 E_angle = 0.6121 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.4245 +E_coul = 27031.6705 E_long = -31736.4628 Press = -5.5604 +Volume = 10999.6353 SHAKE stats (type/ave/delta) on step 560000 - 2 0.957007 5.73595e-06 - 2 104.52 0.000599956 ----------------- Step 560000 ----- CPU = 8576.7158 (sec) ---------------- -TotEng = -3290.4107 KinEng = 649.1867 Temp = 300.8131 -PotEng = -3939.5975 E_bond = 0.0987 E_angle = 0.4526 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.7437 -E_coul = 27080.1738 E_long = -31754.0663 Press = 13.1286 -Volume = 10810.8419 + 2 0.956993 6.54949e-06 + 2 104.52 0.000745404 +---------------- Step 560000 ----- CPU = 5342.4827 (sec) ---------------- +TotEng = -3265.6512 KinEng = 642.2693 Temp = 297.6078 +PotEng = -3907.9205 E_bond = 0.4311 E_angle = 1.0226 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.5693 +E_coul = 27151.8338 E_long = -31736.7774 Press = -621.0268 +Volume = 10904.5766 SHAKE stats (type/ave/delta) on step 565000 - 2 0.956988 5.19524e-06 - 2 104.52 0.000513997 ----------------- Step 565000 ----- CPU = 8640.9497 (sec) ---------------- -TotEng = -3299.3691 KinEng = 647.9609 Temp = 300.2451 -PotEng = -3947.3300 E_bond = 0.6967 E_angle = 0.9854 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.4829 -E_coul = 27117.8074 E_long = -31756.3024 Press = -1151.3945 -Volume = 11148.0766 + 2 0.956983 1.5896e-05 + 2 104.52 0.000975904 +---------------- Step 565000 ----- CPU = 5391.5371 (sec) ---------------- +TotEng = -3261.9352 KinEng = 652.9975 Temp = 302.5789 +PotEng = -3914.9328 E_bond = 0.5013 E_angle = 1.0113 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.0568 +E_coul = 27113.9436 E_long = -31736.4457 Press = -595.7914 +Volume = 10934.2760 SHAKE stats (type/ave/delta) on step 570000 - 2 0.956997 7.2677e-06 - 2 104.52 0.000402543 ----------------- Step 570000 ----- CPU = 8708.8194 (sec) ---------------- -TotEng = -3359.9983 KinEng = 617.7216 Temp = 286.2332 -PotEng = -3977.7200 E_bond = 0.6142 E_angle = 2.3204 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.5361 -E_coul = 27073.9701 E_long = -31757.1607 Press = -696.7537 -Volume = 10692.6209 + 2 0.957002 5.52398e-06 + 2 104.52 0.000394741 +---------------- Step 570000 ----- CPU = 5440.7108 (sec) ---------------- +TotEng = -3293.0019 KinEng = 630.9970 Temp = 292.3846 +PotEng = -3923.9989 E_bond = 0.2881 E_angle = 1.6189 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.6072 +E_coul = 27098.7855 E_long = -31735.2985 Press = -703.0074 +Volume = 11057.7729 SHAKE stats (type/ave/delta) on step 575000 - 2 0.956991 4.61885e-06 - 2 104.52 0.000542383 ----------------- Step 575000 ----- CPU = 8773.5735 (sec) ---------------- -TotEng = -3225.9325 KinEng = 674.6229 Temp = 312.5995 -PotEng = -3900.5554 E_bond = 0.1336 E_angle = 0.8238 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.4718 -E_coul = 27078.9630 E_long = -31753.9477 Press = 749.2560 -Volume = 11033.3683 + 2 0.956994 5.23565e-06 + 2 104.52 0.000403578 +---------------- Step 575000 ----- CPU = 5488.2429 (sec) ---------------- +TotEng = -3238.4544 KinEng = 645.8540 Temp = 299.2688 +PotEng = -3884.3084 E_bond = 3.0361 E_angle = 1.5387 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.3341 +E_coul = 27121.2787 E_long = -31737.4961 Press = -486.1457 +Volume = 11173.3613 SHAKE stats (type/ave/delta) on step 580000 - 2 0.957035 1.25419e-05 - 2 104.52 0.00146325 ----------------- Step 580000 ----- CPU = 8839.5845 (sec) ---------------- -TotEng = -3226.1781 KinEng = 648.8126 Temp = 300.6398 -PotEng = -3874.9907 E_bond = 0.9709 E_angle = 1.1713 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.7753 -E_coul = 27179.7289 E_long = -31750.6372 Press = -914.0648 -Volume = 11186.0265 + 2 0.957011 5.03439e-06 + 2 104.52 0.000404145 +---------------- Step 580000 ----- CPU = 5536.2059 (sec) ---------------- +TotEng = -3305.8920 KinEng = 632.6991 Temp = 293.1733 +PotEng = -3938.5911 E_bond = 0.9338 E_angle = 1.8281 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.0542 +E_coul = 27119.0939 E_long = -31739.5011 Press = -1031.8731 +Volume = 10904.9162 SHAKE stats (type/ave/delta) on step 585000 - 2 0.957026 9.19568e-06 - 2 104.52 0.000939688 ----------------- Step 585000 ----- CPU = 8904.6706 (sec) ---------------- -TotEng = -3305.9105 KinEng = 649.4557 Temp = 300.9378 -PotEng = -3955.3663 E_bond = 0.8293 E_angle = 0.6686 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.8275 -E_coul = 27030.6667 E_long = -31755.3583 Press = -249.0625 -Volume = 11249.0541 + 2 0.957022 5.13613e-06 + 2 104.52 0.000597267 +---------------- Step 585000 ----- CPU = 5583.6933 (sec) ---------------- +TotEng = -3349.4541 KinEng = 640.9815 Temp = 297.0111 +PotEng = -3990.4356 E_bond = 0.1689 E_angle = 1.6397 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.5718 +E_coul = 26963.7885 E_long = -31736.6046 Press = 279.5246 +Volume = 10997.4550 SHAKE stats (type/ave/delta) on step 590000 - 2 0.957031 6.21877e-06 - 2 104.52 0.000540494 ----------------- Step 590000 ----- CPU = 8972.5252 (sec) ---------------- -TotEng = -3312.4411 KinEng = 624.5851 Temp = 289.4135 -PotEng = -3937.0263 E_bond = 0.5653 E_angle = 2.5684 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.3617 -E_coul = 27103.8064 E_long = -31756.3281 Press = -522.0725 -Volume = 10901.9492 + 2 0.956999 5.12121e-06 + 2 104.52 0.000428482 +---------------- Step 590000 ----- CPU = 5631.3436 (sec) ---------------- +TotEng = -3304.1872 KinEng = 640.6962 Temp = 296.8789 +PotEng = -3944.8835 E_bond = 0.6694 E_angle = 1.5188 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.7789 +E_coul = 27023.9775 E_long = -31735.8280 Press = 729.6177 +Volume = 10869.8402 SHAKE stats (type/ave/delta) on step 595000 - 2 0.956968 8.81129e-06 - 2 104.52 0.000772954 ----------------- Step 595000 ----- CPU = 9045.1299 (sec) ---------------- -TotEng = -3256.7392 KinEng = 641.4574 Temp = 297.2316 -PotEng = -3898.1966 E_bond = 0.3393 E_angle = 1.3553 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8426 -E_coul = 27102.5520 E_long = -31751.2857 Press = 631.1489 -Volume = 11092.8350 + 2 0.95697 4.76793e-06 + 2 104.52 0.00042217 +---------------- Step 595000 ----- CPU = 5679.3054 (sec) ---------------- +TotEng = -3318.2179 KinEng = 659.9521 Temp = 305.8015 +PotEng = -3978.1700 E_bond = 2.3420 E_angle = 4.3113 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.2758 +E_coul = 27020.0916 E_long = -31738.1906 Press = -733.9966 +Volume = 10919.4034 SHAKE stats (type/ave/delta) on step 600000 - 2 0.956961 5.7513e-06 - 2 104.52 0.000418249 ----------------- Step 600000 ----- CPU = 9111.3006 (sec) ---------------- -TotEng = -3316.1964 KinEng = 626.0758 Temp = 290.1042 -PotEng = -3942.2722 E_bond = 0.8431 E_angle = 0.4571 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.3333 -E_coul = 27097.2686 E_long = -31755.1743 Press = -585.5653 -Volume = 11027.9159 + 2 0.956974 4.81476e-06 + 2 104.52 0.000388134 +---------------- Step 600000 ----- CPU = 5728.2315 (sec) ---------------- +TotEng = -3268.7744 KinEng = 623.1896 Temp = 288.7668 +PotEng = -3891.9639 E_bond = 0.3876 E_angle = 0.4578 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.1592 +E_coul = 27173.9682 E_long = -31738.9367 Press = -1013.3035 +Volume = 10991.0692 SHAKE stats (type/ave/delta) on step 605000 - 2 0.956999 7.94374e-06 - 2 104.52 0.00057956 ----------------- Step 605000 ----- CPU = 9176.0881 (sec) ---------------- -TotEng = -3268.2729 KinEng = 663.1804 Temp = 307.2974 -PotEng = -3931.4534 E_bond = 0.3238 E_angle = 1.1057 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.2380 -E_coul = 27069.7411 E_long = -31755.8619 Press = 352.4436 -Volume = 11118.0779 + 2 0.957001 5.03021e-06 + 2 104.52 0.000602476 +---------------- Step 605000 ----- CPU = 5775.6971 (sec) ---------------- +TotEng = -3298.6954 KinEng = 647.7874 Temp = 300.1647 +PotEng = -3946.4828 E_bond = 0.0425 E_angle = 1.6622 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3288 +E_coul = 27058.3914 E_long = -31737.9076 Press = -312.8014 +Volume = 10953.9862 SHAKE stats (type/ave/delta) on step 610000 - 2 0.957016 1.8979e-05 - 2 104.52 0.000732876 ----------------- Step 610000 ----- CPU = 9244.1504 (sec) ---------------- -TotEng = -3245.7947 KinEng = 640.5613 Temp = 296.8163 -PotEng = -3886.3560 E_bond = 0.1465 E_angle = 1.5691 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.0257 -E_coul = 27111.5660 E_long = -31753.6633 Press = 1045.5855 -Volume = 10681.4762 + 2 0.957087 5.35441e-06 + 2 104.52 0.000446057 +---------------- Step 610000 ----- CPU = 5824.3250 (sec) ---------------- +TotEng = -3262.8429 KinEng = 635.5076 Temp = 294.4746 +PotEng = -3898.3506 E_bond = 0.7113 E_angle = 1.8787 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.7674 +E_coul = 27122.8533 E_long = -31733.5613 Press = -608.9595 +Volume = 11147.1644 SHAKE stats (type/ave/delta) on step 615000 - 2 0.957041 1.23944e-05 - 2 104.52 0.00102002 ----------------- Step 615000 ----- CPU = 9319.6276 (sec) ---------------- -TotEng = -3229.8785 KinEng = 667.8449 Temp = 309.4587 -PotEng = -3897.7234 E_bond = 0.1831 E_angle = 0.9930 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.8629 -E_coul = 27172.1557 E_long = -31752.9181 Press = -768.5414 -Volume = 11016.5712 + 2 0.957015 8.5301e-06 + 2 104.52 0.000944159 +---------------- Step 615000 ----- CPU = 5872.3401 (sec) ---------------- +TotEng = -3313.0552 KinEng = 655.9955 Temp = 303.9681 +PotEng = -3969.0507 E_bond = 0.7572 E_angle = 1.5288 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8674 +E_coul = 27013.3718 E_long = -31738.5760 Press = 316.3048 +Volume = 10829.0191 SHAKE stats (type/ave/delta) on step 620000 - 2 0.956985 5.69708e-06 - 2 104.52 0.000404843 ----------------- Step 620000 ----- CPU = 9410.0623 (sec) ---------------- -TotEng = -3253.8057 KinEng = 677.7209 Temp = 314.0350 -PotEng = -3931.5266 E_bond = 0.2976 E_angle = 1.0816 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.9961 -E_coul = 27089.4982 E_long = -31752.4001 Press = -82.9043 -Volume = 10977.3762 + 2 0.957011 5.68359e-06 + 2 104.52 0.000387917 +---------------- Step 620000 ----- CPU = 5921.4169 (sec) ---------------- +TotEng = -3317.7979 KinEng = 623.2702 Temp = 288.8042 +PotEng = -3941.0681 E_bond = 0.0655 E_angle = 0.7292 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.2170 +E_coul = 27116.9268 E_long = -31737.0066 Press = -1136.6353 +Volume = 10941.0239 SHAKE stats (type/ave/delta) on step 625000 - 2 0.956998 5.08025e-06 - 2 104.52 0.000444709 ----------------- Step 625000 ----- CPU = 9482.9020 (sec) ---------------- -TotEng = -3342.9053 KinEng = 647.6381 Temp = 300.0955 -PotEng = -3990.5434 E_bond = 0.4834 E_angle = 0.7355 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.7068 -E_coul = 27002.7628 E_long = -31756.2319 Press = -43.0648 -Volume = 10859.6148 + 2 0.957084 1.01098e-05 + 2 104.52 0.000837614 +---------------- Step 625000 ----- CPU = 5969.3659 (sec) ---------------- +TotEng = -3242.1027 KinEng = 677.4362 Temp = 313.9030 +PotEng = -3919.5388 E_bond = 0.3099 E_angle = 2.1646 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3097 +E_coul = 27061.7245 E_long = -31734.0474 Press = 453.3772 +Volume = 10921.7687 SHAKE stats (type/ave/delta) on step 630000 - 2 0.957007 5.25865e-06 - 2 104.52 0.000551222 ----------------- Step 630000 ----- CPU = 9562.0170 (sec) ---------------- -TotEng = -3306.3691 KinEng = 634.4478 Temp = 293.9836 -PotEng = -3940.8169 E_bond = 0.0935 E_angle = 0.5404 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8866 -E_coul = 27066.8328 E_long = -31755.1701 Press = -40.0127 -Volume = 11038.1904 + 2 0.95697 7.08786e-06 + 2 104.52 0.000550137 +---------------- Step 630000 ----- CPU = 6015.8111 (sec) ---------------- +TotEng = -3301.7001 KinEng = 614.4080 Temp = 284.6977 +PotEng = -3916.1081 E_bond = 0.3336 E_angle = 1.7334 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.2708 +E_coul = 27079.7654 E_long = -31738.2113 Press = -143.5267 +Volume = 11119.5943 SHAKE stats (type/ave/delta) on step 635000 - 2 0.956974 4.25584e-06 - 2 104.52 0.000364798 ----------------- Step 635000 ----- CPU = 9629.8481 (sec) ---------------- -TotEng = -3335.9941 KinEng = 623.6154 Temp = 288.9641 -PotEng = -3959.6095 E_bond = 0.0996 E_angle = 0.6962 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.7114 -E_coul = 27022.4728 E_long = -31755.5894 Press = 209.1304 -Volume = 11160.9574 + 2 0.95704 4.81999e-06 + 2 104.52 0.00037957 +---------------- Step 635000 ----- CPU = 6061.3106 (sec) ---------------- +TotEng = -3283.1947 KinEng = 663.2851 Temp = 307.3458 +PotEng = -3946.4797 E_bond = 0.0111 E_angle = 3.5488 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6411 +E_coul = 27052.0780 E_long = -31735.7587 Press = -362.7774 +Volume = 11123.9713 SHAKE stats (type/ave/delta) on step 640000 - 2 0.957075 8.29593e-06 - 2 104.52 0.000569557 ----------------- Step 640000 ----- CPU = 9709.6445 (sec) ---------------- -TotEng = -3221.0123 KinEng = 703.3857 Temp = 325.9272 -PotEng = -3924.3979 E_bond = 0.2822 E_angle = 1.1815 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.8438 -E_coul = 27096.5764 E_long = -31754.2819 Press = 125.9967 -Volume = 10782.4200 + 2 0.95697 4.69383e-06 + 2 104.52 0.000447864 +---------------- Step 640000 ----- CPU = 6106.8287 (sec) ---------------- +TotEng = -3229.7935 KinEng = 661.3159 Temp = 306.4334 +PotEng = -3891.1094 E_bond = 0.3129 E_angle = 4.0022 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.6875 +E_coul = 27065.3360 E_long = -31734.4480 Press = 809.7617 +Volume = 10990.2942 SHAKE stats (type/ave/delta) on step 645000 - 2 0.956965 5.49426e-06 - 2 104.52 0.000399089 ----------------- Step 645000 ----- CPU = 9775.7229 (sec) ---------------- -TotEng = -3245.5032 KinEng = 691.3206 Temp = 320.3367 -PotEng = -3936.8238 E_bond = 0.4740 E_angle = 0.3232 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6307 -E_coul = 27091.0522 E_long = -31755.3039 Press = -49.3313 -Volume = 10862.8193 + 2 0.956976 6.49576e-06 + 2 104.52 0.000630388 +---------------- Step 645000 ----- CPU = 6152.8990 (sec) ---------------- +TotEng = -3313.9684 KinEng = 641.7348 Temp = 297.3601 +PotEng = -3955.7032 E_bond = 0.4298 E_angle = 2.8922 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.6185 +E_coul = 27007.6948 E_long = -31736.3386 Press = 432.8490 +Volume = 10841.1593 SHAKE stats (type/ave/delta) on step 650000 - 2 0.956981 5.13144e-06 - 2 104.52 0.000372374 ----------------- Step 650000 ----- CPU = 9844.4722 (sec) ---------------- -TotEng = -3294.2861 KinEng = 636.8828 Temp = 295.1119 -PotEng = -3931.1689 E_bond = 0.0941 E_angle = 0.7744 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.1904 -E_coul = 27110.1905 E_long = -31755.4183 Press = -329.0923 -Volume = 10933.2673 + 2 0.957029 4.8344e-06 + 2 104.52 0.000430669 +---------------- Step 650000 ----- CPU = 6199.9058 (sec) ---------------- +TotEng = -3208.0381 KinEng = 656.3444 Temp = 304.1298 +PotEng = -3864.3825 E_bond = 0.1699 E_angle = 3.0744 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.7112 +E_coul = 27159.3435 E_long = -31738.6814 Press = -121.3845 +Volume = 11204.4302 SHAKE stats (type/ave/delta) on step 655000 - 2 0.957072 5.4284e-06 - 2 104.52 0.000416577 ----------------- Step 655000 ----- CPU = 9919.5873 (sec) ---------------- -TotEng = -3239.7467 KinEng = 674.5992 Temp = 312.5885 -PotEng = -3914.3459 E_bond = 0.1452 E_angle = 0.9646 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9679 -E_coul = 27113.7985 E_long = -31753.2222 Press = -52.5420 -Volume = 11087.8391 + 2 0.957023 7.01449e-06 + 2 104.52 0.000692141 +---------------- Step 655000 ----- CPU = 6247.1800 (sec) ---------------- +TotEng = -3286.9484 KinEng = 660.0441 Temp = 305.8441 +PotEng = -3946.9925 E_bond = 0.4925 E_angle = 1.4769 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.0937 +E_coul = 27055.1500 E_long = -31737.2056 Press = -211.8370 +Volume = 11049.7726 SHAKE stats (type/ave/delta) on step 660000 - 2 0.956985 7.02328e-06 - 2 104.52 0.000442269 ----------------- Step 660000 ----- CPU = 9982.9802 (sec) ---------------- -TotEng = -3297.6403 KinEng = 680.8908 Temp = 315.5038 -PotEng = -3978.5310 E_bond = 0.1228 E_angle = 0.8196 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6423 -E_coul = 27045.7253 E_long = -31751.8409 Press = -386.4976 -Volume = 10832.6391 + 2 0.957018 7.42666e-06 + 2 104.52 0.0006365 +---------------- Step 660000 ----- CPU = 6294.4313 (sec) ---------------- +TotEng = -3272.8930 KinEng = 646.9505 Temp = 299.7769 +PotEng = -3919.8435 E_bond = 0.2306 E_angle = 1.7247 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.2327 +E_coul = 27057.3037 E_long = -31734.3352 Press = 32.9459 +Volume = 11184.5705 SHAKE stats (type/ave/delta) on step 665000 - 2 0.956981 6.96216e-06 - 2 104.52 0.00042887 ----------------- Step 665000 ----- CPU = 10045.5054 (sec) ---------------- -TotEng = -3238.9805 KinEng = 656.7872 Temp = 304.3350 -PotEng = -3895.7678 E_bond = 0.5513 E_angle = 0.8944 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.2359 -E_coul = 27166.8101 E_long = -31755.2594 Press = -699.3609 -Volume = 11216.0590 + 2 0.957074 6.76684e-06 + 2 104.52 0.000684115 +---------------- Step 665000 ----- CPU = 6342.0667 (sec) ---------------- +TotEng = -3284.9055 KinEng = 683.0558 Temp = 316.5070 +PotEng = -3967.9613 E_bond = 0.5619 E_angle = 0.7440 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0797 +E_coul = 27008.9252 E_long = -31734.2722 Press = 68.1396 +Volume = 10930.8499 SHAKE stats (type/ave/delta) on step 670000 - 2 0.957005 8.34615e-06 - 2 104.52 0.000846828 ----------------- Step 670000 ----- CPU = 10133.8250 (sec) ---------------- -TotEng = -3259.6323 KinEng = 673.8181 Temp = 312.2265 -PotEng = -3933.4504 E_bond = 0.0962 E_angle = 0.5876 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5857 -E_coul = 27110.2225 E_long = -31754.9423 Press = -526.2653 -Volume = 10996.5233 + 2 0.957016 1.64372e-05 + 2 104.52 0.00123774 +---------------- Step 670000 ----- CPU = 6390.4507 (sec) ---------------- +TotEng = -3264.3151 KinEng = 669.0073 Temp = 309.9974 +PotEng = -3933.3225 E_bond = 2.1593 E_angle = 1.5556 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9152 +E_coul = 27048.2578 E_long = -31736.2103 Press = -28.3427 +Volume = 11105.5920 SHAKE stats (type/ave/delta) on step 675000 - 2 0.957001 1.51846e-05 - 2 104.52 0.00155654 ----------------- Step 675000 ----- CPU = 10223.6005 (sec) ---------------- -TotEng = -3336.5152 KinEng = 636.3256 Temp = 294.8536 -PotEng = -3972.8407 E_bond = 0.1556 E_angle = 0.6992 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.2616 -E_coul = 27036.1677 E_long = -31755.1248 Press = -187.9481 -Volume = 10890.5244 + 2 0.957017 6.58807e-06 + 2 104.52 0.000599524 +---------------- Step 675000 ----- CPU = 6439.0621 (sec) ---------------- +TotEng = -3346.3335 KinEng = 643.0427 Temp = 297.9662 +PotEng = -3989.3762 E_bond = 0.4879 E_angle = 2.5155 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.1286 +E_coul = 26988.0596 E_long = -31740.5679 Press = 122.9091 +Volume = 10976.3610 SHAKE stats (type/ave/delta) on step 680000 - 2 0.957025 6.51205e-06 - 2 104.52 0.000711936 ----------------- Step 680000 ----- CPU = 10299.7114 (sec) ---------------- -TotEng = -3287.6179 KinEng = 665.2010 Temp = 308.2336 -PotEng = -3952.8189 E_bond = 0.1788 E_angle = 0.3061 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.3126 -E_coul = 27060.0935 E_long = -31755.7099 Press = -102.3497 -Volume = 11039.8356 + 2 0.95701 7.03337e-06 + 2 104.52 0.000466886 +---------------- Step 680000 ----- CPU = 6488.0748 (sec) ---------------- +TotEng = -3276.5446 KinEng = 658.1143 Temp = 304.9499 +PotEng = -3934.6589 E_bond = 1.2394 E_angle = 1.6440 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.1260 +E_coul = 27119.2487 E_long = -31739.9170 Press = -1740.5122 +Volume = 11271.9340 SHAKE stats (type/ave/delta) on step 685000 - 2 0.956948 1.10585e-05 - 2 104.52 0.00140274 ----------------- Step 685000 ----- CPU = 10367.3081 (sec) ---------------- -TotEng = -3267.1875 KinEng = 656.9175 Temp = 304.3953 -PotEng = -3924.1050 E_bond = 0.2764 E_angle = 0.5675 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.5622 -E_coul = 27144.0566 E_long = -31758.5677 Press = -614.7762 -Volume = 10842.5288 + 2 0.957025 1.17754e-05 + 2 104.52 0.00111883 +---------------- Step 685000 ----- CPU = 6536.1981 (sec) ---------------- +TotEng = -3276.4089 KinEng = 653.1273 Temp = 302.6391 +PotEng = -3929.5362 E_bond = 0.2500 E_angle = 2.2196 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.5816 +E_coul = 26997.6477 E_long = -31733.2351 Press = 1268.3477 +Volume = 10896.9503 SHAKE stats (type/ave/delta) on step 690000 - 2 0.957011 1.04622e-05 - 2 104.52 0.000727603 ----------------- Step 690000 ----- CPU = 10450.9654 (sec) ---------------- -TotEng = -3284.4394 KinEng = 640.6518 Temp = 296.8583 -PotEng = -3925.0912 E_bond = 0.2969 E_angle = 0.8703 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.8891 -E_coul = 27082.7594 E_long = -31752.9069 Press = 34.9058 -Volume = 10973.8661 + 2 0.956987 1.0538e-05 + 2 104.52 0.000759119 +---------------- Step 690000 ----- CPU = 6584.7817 (sec) ---------------- +TotEng = -3283.7584 KinEng = 651.5480 Temp = 301.9073 +PotEng = -3935.3064 E_bond = 1.0996 E_angle = 3.0684 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.5772 +E_coul = 27076.7360 E_long = -31737.7876 Press = -452.5598 +Volume = 10912.7155 SHAKE stats (type/ave/delta) on step 695000 - 2 0.956996 9.35521e-06 - 2 104.52 0.000569711 ----------------- Step 695000 ----- CPU = 10528.6203 (sec) ---------------- -TotEng = -3324.0408 KinEng = 638.9460 Temp = 296.0679 -PotEng = -3962.9867 E_bond = 0.0354 E_angle = 0.4791 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.0658 -E_coul = 27027.9533 E_long = -31758.5203 Press = 763.6672 -Volume = 10729.9790 + 2 0.957013 4.97016e-06 + 2 104.52 0.000409833 +---------------- Step 695000 ----- CPU = 6633.2044 (sec) ---------------- +TotEng = -3354.2193 KinEng = 621.4752 Temp = 287.9725 +PotEng = -3975.6946 E_bond = 0.4964 E_angle = 1.4535 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.8801 +E_coul = 26989.7208 E_long = -31737.2454 Press = 319.2131 +Volume = 10925.2025 SHAKE stats (type/ave/delta) on step 700000 - 2 0.957021 1.20439e-05 - 2 104.52 0.00130244 ----------------- Step 700000 ----- CPU = 10605.8656 (sec) ---------------- -TotEng = -3277.3948 KinEng = 652.7576 Temp = 302.4677 -PotEng = -3930.1524 E_bond = 0.1366 E_angle = 0.5364 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.0226 -E_coul = 27098.8257 E_long = -31753.6736 Press = -332.1608 -Volume = 11043.6246 + 2 0.957004 6.54071e-06 + 2 104.52 0.000696233 +---------------- Step 700000 ----- CPU = 6681.8917 (sec) ---------------- +TotEng = -3278.7998 KinEng = 667.0668 Temp = 309.0982 +PotEng = -3945.8666 E_bond = 0.4429 E_angle = 1.5173 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2897 +E_coul = 27029.9037 E_long = -31737.0203 Press = 164.9725 +Volume = 11033.5266 SHAKE stats (type/ave/delta) on step 705000 - 2 0.956943 6.34151e-06 - 2 104.52 0.00047829 ----------------- Step 705000 ----- CPU = 10697.7282 (sec) ---------------- -TotEng = -3317.2083 KinEng = 630.7167 Temp = 292.2547 -PotEng = -3947.9250 E_bond = 0.3313 E_angle = 1.1632 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.8637 -E_coul = 26996.3327 E_long = -31753.6159 Press = 1425.4237 -Volume = 10884.5238 + 2 0.956981 7.78993e-06 + 2 104.52 0.000582881 +---------------- Step 705000 ----- CPU = 6731.3599 (sec) ---------------- +TotEng = -3234.0752 KinEng = 668.3040 Temp = 309.6715 +PotEng = -3902.3792 E_bond = 0.1158 E_angle = 2.8403 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 654.6531 +E_coul = 27179.7770 E_long = -31739.7655 Press = -1190.2588 +Volume = 10922.1230 SHAKE stats (type/ave/delta) on step 710000 - 2 0.956978 4.91973e-06 - 2 104.52 0.000334198 ----------------- Step 710000 ----- CPU = 10793.1661 (sec) ---------------- -TotEng = -3304.5613 KinEng = 655.9011 Temp = 303.9244 -PotEng = -3960.4624 E_bond = 0.2546 E_angle = 0.8111 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8830 -E_coul = 27049.2509 E_long = -31757.6620 Press = 179.1020 -Volume = 10799.6884 + 2 0.957051 5.67787e-06 + 2 104.52 0.000380921 +---------------- Step 710000 ----- CPU = 6779.7755 (sec) ---------------- +TotEng = -3284.8609 KinEng = 637.2246 Temp = 295.2702 +PotEng = -3922.0854 E_bond = 0.2248 E_angle = 1.5491 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2154 +E_coul = 27069.0520 E_long = -31732.1268 Press = -49.2904 +Volume = 10954.1536 SHAKE stats (type/ave/delta) on step 715000 - 2 0.957058 8.29452e-06 - 2 104.52 0.000873708 ----------------- Step 715000 ----- CPU = 10861.4069 (sec) ---------------- -TotEng = -3238.5929 KinEng = 660.8638 Temp = 306.2239 -PotEng = -3899.4566 E_bond = 0.2210 E_angle = 1.6445 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.3322 -E_coul = 27114.1219 E_long = -31748.7762 Press = -266.1785 -Volume = 11207.8825 + 2 0.956991 8.7121e-06 + 2 104.52 0.000679366 +---------------- Step 715000 ----- CPU = 6828.1320 (sec) ---------------- +TotEng = -3278.7391 KinEng = 619.8527 Temp = 287.2206 +PotEng = -3898.5918 E_bond = 0.3434 E_angle = 2.7711 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.2937 +E_coul = 27068.0208 E_long = -31734.0207 Press = 554.1986 +Volume = 11068.1725 SHAKE stats (type/ave/delta) on step 720000 - 2 0.957023 4.32348e-06 - 2 104.52 0.000409075 ----------------- Step 720000 ----- CPU = 10940.2241 (sec) ---------------- -TotEng = -3281.6475 KinEng = 634.2020 Temp = 293.8697 -PotEng = -3915.8496 E_bond = 0.7080 E_angle = 1.2146 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.6699 -E_coul = 27056.7118 E_long = -31756.1539 Press = 1252.1178 -Volume = 10935.3536 + 2 0.956995 6.22077e-06 + 2 104.52 0.000747947 +---------------- Step 720000 ----- CPU = 6876.5784 (sec) ---------------- +TotEng = -3318.2098 KinEng = 659.0284 Temp = 305.3735 +PotEng = -3977.2383 E_bond = 0.3714 E_angle = 0.4646 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0190 +E_coul = 27000.8016 E_long = -31736.8949 Press = 616.1958 +Volume = 10698.1853 SHAKE stats (type/ave/delta) on step 725000 - 2 0.95696 4.67476e-06 - 2 104.52 0.000427121 ----------------- Step 725000 ----- CPU = 11028.3897 (sec) ---------------- -TotEng = -3234.5728 KinEng = 653.6217 Temp = 302.8682 -PotEng = -3888.1946 E_bond = 0.4568 E_angle = 1.4452 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6342 -E_coul = 27133.2552 E_long = -31753.9861 Press = 55.9832 -Volume = 11040.3151 + 2 0.957058 4.38174e-06 + 2 104.52 0.000386026 +---------------- Step 725000 ----- CPU = 6924.8811 (sec) ---------------- +TotEng = -3302.4961 KinEng = 665.1975 Temp = 308.2320 +PotEng = -3967.6936 E_bond = 0.6776 E_angle = 1.3515 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.6150 +E_coul = 27012.7622 E_long = -31737.0999 Press = 307.2345 +Volume = 10753.1960 SHAKE stats (type/ave/delta) on step 730000 - 2 0.957001 1.25431e-05 - 2 104.52 0.000910586 ----------------- Step 730000 ----- CPU = 11095.4861 (sec) ---------------- -TotEng = -3226.8477 KinEng = 683.0330 Temp = 316.4964 -PotEng = -3909.8807 E_bond = 0.4783 E_angle = 1.2352 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.3790 -E_coul = 27141.3233 E_long = -31756.2966 Press = -373.7619 -Volume = 10991.8665 + 2 0.956956 1.12332e-05 + 2 104.52 0.000924574 +---------------- Step 730000 ----- CPU = 6973.2839 (sec) ---------------- +TotEng = -3255.7802 KinEng = 638.4122 Temp = 295.8205 +PotEng = -3894.1924 E_bond = 0.2766 E_angle = 2.2920 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3517 +E_coul = 27115.7489 E_long = -31731.8615 Press = -432.5106 +Volume = 11184.7166 SHAKE stats (type/ave/delta) on step 735000 - 2 0.95708 5.87699e-06 - 2 104.52 0.000572859 ----------------- Step 735000 ----- CPU = 11160.6219 (sec) ---------------- -TotEng = -3327.2967 KinEng = 653.4181 Temp = 302.7738 -PotEng = -3980.7148 E_bond = 0.1156 E_angle = 1.8050 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.2864 -E_coul = 26991.6882 E_long = -31755.6101 Press = 286.8673 -Volume = 11102.6687 + 2 0.956929 4.63001e-06 + 2 104.52 0.000393615 +---------------- Step 735000 ----- CPU = 7020.7505 (sec) ---------------- +TotEng = -3298.8252 KinEng = 643.4151 Temp = 298.1387 +PotEng = -3942.2403 E_bond = 0.0699 E_angle = 2.0700 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.4597 +E_coul = 27001.9739 E_long = -31737.8138 Press = 1297.7263 +Volume = 10843.1396 SHAKE stats (type/ave/delta) on step 740000 - 2 0.956986 8.18609e-06 - 2 104.52 0.000648146 ----------------- Step 740000 ----- CPU = 11238.7153 (sec) ---------------- -TotEng = -3292.2659 KinEng = 612.9611 Temp = 284.0273 -PotEng = -3905.2270 E_bond = 0.8562 E_angle = 1.5777 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.4974 -E_coul = 27125.2648 E_long = -31753.4232 Press = 236.4957 -Volume = 10705.7572 + 2 0.957061 8.20049e-06 + 2 104.52 0.000806496 +---------------- Step 740000 ----- CPU = 7069.2425 (sec) ---------------- +TotEng = -3282.5632 KinEng = 664.8686 Temp = 308.0796 +PotEng = -3947.4317 E_bond = 0.2096 E_angle = 2.2530 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.6050 +E_coul = 27016.5747 E_long = -31738.0740 Press = 607.2162 +Volume = 10850.9363 SHAKE stats (type/ave/delta) on step 745000 - 2 0.956997 1.40266e-05 - 2 104.52 0.000874028 ----------------- Step 745000 ----- CPU = 11324.7510 (sec) ---------------- -TotEng = -3251.7049 KinEng = 654.2502 Temp = 303.1594 -PotEng = -3905.9551 E_bond = 0.2020 E_angle = 1.9429 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.0293 -E_coul = 27150.0022 E_long = -31752.1314 Press = -861.4445 -Volume = 11038.9647 + 2 0.956962 6.1008e-06 + 2 104.52 0.000494443 +---------------- Step 745000 ----- CPU = 7117.9125 (sec) ---------------- +TotEng = -3345.2979 KinEng = 631.8409 Temp = 292.7756 +PotEng = -3977.1388 E_bond = 0.1403 E_angle = 2.0648 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.3539 +E_coul = 26953.6182 E_long = -31737.3159 Press = 776.3186 +Volume = 10848.0790 SHAKE stats (type/ave/delta) on step 750000 - 2 0.957001 6.64246e-06 - 2 104.52 0.00050025 ----------------- Step 750000 ----- CPU = 11412.2074 (sec) ---------------- -TotEng = -3280.9607 KinEng = 660.2096 Temp = 305.9208 -PotEng = -3941.1704 E_bond = 1.1440 E_angle = 0.8896 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.0872 -E_coul = 27072.1564 E_long = -31756.4476 Press = 236.9984 -Volume = 10968.5762 + 2 0.956965 5.29407e-06 + 2 104.52 0.000508209 +---------------- Step 750000 ----- CPU = 7166.6656 (sec) ---------------- +TotEng = -3246.1527 KinEng = 669.3388 Temp = 310.1510 +PotEng = -3915.4916 E_bond = 0.7163 E_angle = 1.3550 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.2558 +E_coul = 27049.6663 E_long = -31736.4851 Press = 607.0295 +Volume = 11037.1321 SHAKE stats (type/ave/delta) on step 755000 - 2 0.956977 1.47569e-05 - 2 104.52 0.00111882 ----------------- Step 755000 ----- CPU = 11483.3395 (sec) ---------------- -TotEng = -3287.1425 KinEng = 626.0881 Temp = 290.1099 -PotEng = -3913.2307 E_bond = 0.6214 E_angle = 1.0591 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.4589 -E_coul = 27107.3292 E_long = -31756.6993 Press = 211.1403 -Volume = 10889.7477 + 2 0.957003 6.45238e-06 + 2 104.52 0.000564112 +---------------- Step 755000 ----- CPU = 7213.2348 (sec) ---------------- +TotEng = -3298.5564 KinEng = 661.6989 Temp = 306.6109 +PotEng = -3960.2553 E_bond = 0.1121 E_angle = 0.9835 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8604 +E_coul = 27037.4775 E_long = -31739.6888 Press = -568.6065 +Volume = 11338.3474 SHAKE stats (type/ave/delta) on step 760000 - 2 0.956951 1.34875e-05 - 2 104.52 0.00103912 ----------------- Step 760000 ----- CPU = 11561.5913 (sec) ---------------- -TotEng = -3305.3392 KinEng = 645.5338 Temp = 299.1205 -PotEng = -3950.8730 E_bond = 0.3754 E_angle = 1.4176 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.0296 -E_coul = 27054.7161 E_long = -31756.4116 Press = 135.1731 -Volume = 10875.4852 + 2 0.957021 7.46608e-06 + 2 104.52 0.0005403 +---------------- Step 760000 ----- CPU = 7258.7477 (sec) ---------------- +TotEng = -3389.3193 KinEng = 627.3220 Temp = 290.6817 +PotEng = -4016.6414 E_bond = 0.6521 E_angle = 0.8405 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.3278 +E_coul = 26938.7699 E_long = -31737.2316 Press = -42.2470 +Volume = 10914.4897 SHAKE stats (type/ave/delta) on step 765000 - 2 0.956991 5.67065e-06 - 2 104.52 0.000419184 ----------------- Step 765000 ----- CPU = 11638.1785 (sec) ---------------- -TotEng = -3295.9626 KinEng = 651.7718 Temp = 302.0109 -PotEng = -3947.7343 E_bond = 0.2151 E_angle = 2.6351 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.9540 -E_coul = 27104.8206 E_long = -31756.3592 Press = -649.8187 -Volume = 10973.3861 + 2 0.957009 1.22038e-05 + 2 104.52 0.000807044 +---------------- Step 765000 ----- CPU = 7304.3914 (sec) ---------------- +TotEng = -3299.8923 KinEng = 665.0735 Temp = 308.1746 +PotEng = -3964.9658 E_bond = 0.1512 E_angle = 1.0361 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1521 +E_coul = 27039.4969 E_long = -31733.8021 Press = -792.9973 +Volume = 11180.3737 SHAKE stats (type/ave/delta) on step 770000 - 2 0.957015 4.39402e-06 - 2 104.52 0.000387527 ----------------- Step 770000 ----- CPU = 11712.6732 (sec) ---------------- -TotEng = -3264.1520 KinEng = 662.9954 Temp = 307.2116 -PotEng = -3927.1474 E_bond = 0.3173 E_angle = 3.4498 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.8258 -E_coul = 27114.5420 E_long = -31756.2822 Press = -1028.4699 -Volume = 11234.0891 + 2 0.957012 1.29767e-05 + 2 104.52 0.00128241 +---------------- Step 770000 ----- CPU = 7349.4965 (sec) ---------------- +TotEng = -3222.0114 KinEng = 679.8626 Temp = 315.0274 +PotEng = -3901.8741 E_bond = 0.2421 E_angle = 2.0487 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.3995 +E_coul = 27085.5848 E_long = -31739.1491 Press = 575.8400 +Volume = 10958.6563 SHAKE stats (type/ave/delta) on step 775000 - 2 0.956931 1.44135e-05 - 2 104.52 0.00200638 ----------------- Step 775000 ----- CPU = 11779.4962 (sec) ---------------- -TotEng = -3309.2356 KinEng = 653.0250 Temp = 302.5917 -PotEng = -3962.2606 E_bond = 0.5544 E_angle = 1.1164 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.9767 -E_coul = 27110.6064 E_long = -31756.5145 Press = -1081.5773 -Volume = 10886.2274 + 2 0.956992 7.31938e-06 + 2 104.52 0.000680309 +---------------- Step 775000 ----- CPU = 7396.0096 (sec) ---------------- +TotEng = -3231.3661 KinEng = 662.2680 Temp = 306.8746 +PotEng = -3893.6341 E_bond = 0.1925 E_angle = 0.8098 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.2409 +E_coul = 27174.8379 E_long = -31739.7151 Press = -685.7856 +Volume = 10853.4303 SHAKE stats (type/ave/delta) on step 780000 - 2 0.957019 5.48851e-06 - 2 104.52 0.000429703 ----------------- Step 780000 ----- CPU = 11872.3020 (sec) ---------------- -TotEng = -3307.4870 KinEng = 646.9672 Temp = 299.7847 -PotEng = -3954.4542 E_bond = 0.1583 E_angle = 4.2893 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.5679 -E_coul = 27056.4922 E_long = -31754.9619 Press = -131.7399 -Volume = 10958.0226 + 2 0.957035 7.48295e-06 + 2 104.52 0.000522718 +---------------- Step 780000 ----- CPU = 7444.7709 (sec) ---------------- +TotEng = -3270.6427 KinEng = 672.9702 Temp = 311.8336 +PotEng = -3943.6129 E_bond = 0.2002 E_angle = 1.0429 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.1150 +E_coul = 27024.4688 E_long = -31738.4399 Press = 973.3971 +Volume = 10756.6906 SHAKE stats (type/ave/delta) on step 785000 - 2 0.957001 9.76551e-06 - 2 104.52 0.000679898 ----------------- Step 785000 ----- CPU = 11949.7764 (sec) ---------------- -TotEng = -3268.5525 KinEng = 660.9873 Temp = 306.2811 -PotEng = -3929.5398 E_bond = 1.2956 E_angle = 1.9074 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.4848 -E_coul = 27100.3230 E_long = -31755.5505 Press = 14.5446 -Volume = 10743.7887 + 2 0.957022 9.01205e-06 + 2 104.52 0.00113895 +---------------- Step 785000 ----- CPU = 7493.2878 (sec) ---------------- +TotEng = -3293.7534 KinEng = 657.6893 Temp = 304.7529 +PotEng = -3951.4428 E_bond = 0.0899 E_angle = 0.5925 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.0464 +E_coul = 27025.6881 E_long = -31739.8598 Press = 319.2660 +Volume = 10880.3234 SHAKE stats (type/ave/delta) on step 790000 - 2 0.95698 7.22633e-06 - 2 104.52 0.000449478 ----------------- Step 790000 ----- CPU = 12025.3880 (sec) ---------------- -TotEng = -3254.9493 KinEng = 651.7623 Temp = 302.0065 -PotEng = -3906.7116 E_bond = 1.1888 E_angle = 3.0147 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.2458 -E_coul = 27121.8769 E_long = -31752.0378 Press = -412.5059 -Volume = 11314.0818 + 2 0.957017 5.4536e-06 + 2 104.52 0.000549055 +---------------- Step 790000 ----- CPU = 7541.9710 (sec) ---------------- +TotEng = -3316.8440 KinEng = 653.3073 Temp = 302.7225 +PotEng = -3970.1513 E_bond = 0.4233 E_angle = 0.5807 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.8673 +E_coul = 26961.6221 E_long = -31739.6446 Press = 1103.9927 +Volume = 11065.1458 SHAKE stats (type/ave/delta) on step 795000 - 2 0.956994 1.15219e-05 - 2 104.52 0.000923337 ----------------- Step 795000 ----- CPU = 12103.8487 (sec) ---------------- -TotEng = -3259.6536 KinEng = 650.5523 Temp = 301.4459 -PotEng = -3910.2059 E_bond = 0.1966 E_angle = 4.9540 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 618.6893 -E_coul = 27219.8926 E_long = -31753.9384 Press = -2299.0972 -Volume = 10975.8685 + 2 0.95699 6.12731e-06 + 2 104.52 0.000446813 +---------------- Step 795000 ----- CPU = 7589.9240 (sec) ---------------- +TotEng = -3335.8827 KinEng = 630.9388 Temp = 292.3576 +PotEng = -3966.8215 E_bond = 0.2410 E_angle = 0.5411 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.7225 +E_coul = 26978.9319 E_long = -31736.2579 Press = 634.6951 +Volume = 11062.8731 SHAKE stats (type/ave/delta) on step 800000 - 2 0.956966 8.53992e-06 - 2 104.52 0.000745407 ----------------- Step 800000 ----- CPU = 12186.0278 (sec) ---------------- -TotEng = -3249.7876 KinEng = 663.7793 Temp = 307.5749 -PotEng = -3913.5669 E_bond = 0.2970 E_angle = 0.9497 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.3369 -E_coul = 27150.1903 E_long = -31755.3408 Press = -563.5687 -Volume = 10998.9815 + 2 0.956948 5.71733e-06 + 2 104.52 0.000421614 +---------------- Step 800000 ----- CPU = 7638.2135 (sec) ---------------- +TotEng = -3288.0924 KinEng = 655.9612 Temp = 303.9522 +PotEng = -3944.0536 E_bond = 0.2339 E_angle = 0.8380 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.6094 +E_coul = 27003.2957 E_long = -31737.0306 Press = 1046.2191 +Volume = 10837.7725 SHAKE stats (type/ave/delta) on step 805000 - 2 0.956942 5.06772e-06 - 2 104.52 0.000444353 ----------------- Step 805000 ----- CPU = 12269.5911 (sec) ---------------- -TotEng = -3326.7756 KinEng = 671.2125 Temp = 311.0192 -PotEng = -3997.9881 E_bond = 0.0486 E_angle = 2.8727 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.6185 -E_coul = 26977.9146 E_long = -31755.4426 Press = 570.8473 -Volume = 10877.9019 + 2 0.957002 8.39664e-06 + 2 104.52 0.000920722 +---------------- Step 805000 ----- CPU = 7686.2047 (sec) ---------------- +TotEng = -3289.4018 KinEng = 683.6638 Temp = 316.7887 +PotEng = -3973.0656 E_bond = 0.1014 E_angle = 1.0547 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.5034 +E_coul = 27029.0379 E_long = -31734.7630 Press = -105.6887 +Volume = 10902.5571 SHAKE stats (type/ave/delta) on step 810000 - 2 0.956982 1.30275e-05 - 2 104.52 0.000651492 ----------------- Step 810000 ----- CPU = 12341.1317 (sec) ---------------- -TotEng = -3248.2224 KinEng = 658.7757 Temp = 305.2564 -PotEng = -3906.9982 E_bond = 0.1537 E_angle = 1.9459 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.4053 -E_coul = 27164.4108 E_long = -31753.9139 Press = -840.7284 -Volume = 11035.2258 + 2 0.956953 4.74593e-06 + 2 104.52 0.000434192 +---------------- Step 810000 ----- CPU = 7734.5063 (sec) ---------------- +TotEng = -3298.0238 KinEng = 673.5094 Temp = 312.0835 +PotEng = -3971.5331 E_bond = 0.2881 E_angle = 1.3703 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.3261 +E_coul = 27094.9642 E_long = -31739.4819 Press = -1307.9122 +Volume = 10987.2298 SHAKE stats (type/ave/delta) on step 815000 - 2 0.957011 4.73521e-06 - 2 104.52 0.000432721 ----------------- Step 815000 ----- CPU = 12412.2630 (sec) ---------------- -TotEng = -3282.0470 KinEng = 663.3676 Temp = 307.3841 -PotEng = -3945.4146 E_bond = 0.3857 E_angle = 1.6599 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.3517 -E_coul = 27062.2911 E_long = -31758.1030 Press = 225.7839 -Volume = 11001.4427 + 2 0.95701 5.37456e-06 + 2 104.52 0.000522758 +---------------- Step 815000 ----- CPU = 7781.9220 (sec) ---------------- +TotEng = -3289.2990 KinEng = 620.4361 Temp = 287.4910 +PotEng = -3909.7351 E_bond = 0.5028 E_angle = 1.1936 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.1027 +E_coul = 27124.3595 E_long = -31737.8937 Press = -688.9604 +Volume = 11038.2239 SHAKE stats (type/ave/delta) on step 820000 - 2 0.956977 6.4622e-06 - 2 104.52 0.000447572 ----------------- Step 820000 ----- CPU = 12497.2460 (sec) ---------------- -TotEng = -3292.0498 KinEng = 639.7692 Temp = 296.4493 -PotEng = -3931.8191 E_bond = 0.0950 E_angle = 2.8829 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.2172 -E_coul = 27097.8372 E_long = -31752.8514 Press = -755.2141 -Volume = 10991.5654 + 2 0.957022 6.76624e-06 + 2 104.52 0.00057461 +---------------- Step 820000 ----- CPU = 7830.4815 (sec) ---------------- +TotEng = -3287.6336 KinEng = 639.0861 Temp = 296.1328 +PotEng = -3926.7197 E_bond = 1.3591 E_angle = 0.7965 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.6624 +E_coul = 27036.1495 E_long = -31737.6872 Press = 269.0462 +Volume = 11052.4172 SHAKE stats (type/ave/delta) on step 825000 - 2 0.95702 6.66672e-06 - 2 104.52 0.000652921 ----------------- Step 825000 ----- CPU = 12584.2577 (sec) ---------------- -TotEng = -3334.1669 KinEng = 640.7233 Temp = 296.8914 -PotEng = -3974.8902 E_bond = 0.6776 E_angle = 0.9734 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9230 -E_coul = 27056.6944 E_long = -31757.1585 Press = -394.9460 -Volume = 10721.3684 + 2 0.957011 6.90808e-06 + 2 104.52 0.000496759 +---------------- Step 825000 ----- CPU = 7878.0210 (sec) ---------------- +TotEng = -3258.9597 KinEng = 649.6553 Temp = 301.0302 +PotEng = -3908.6150 E_bond = 0.6629 E_angle = 0.6272 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0352 +E_coul = 27089.5015 E_long = -31737.4417 Press = 169.6306 +Volume = 10872.1833 SHAKE stats (type/ave/delta) on step 830000 - 2 0.957063 8.84056e-06 - 2 104.52 0.000667367 ----------------- Step 830000 ----- CPU = 12653.8935 (sec) ---------------- -TotEng = -3263.9888 KinEng = 633.5283 Temp = 293.5575 -PotEng = -3897.5171 E_bond = 1.0395 E_angle = 1.4333 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.7679 -E_coul = 27132.3438 E_long = -31755.1017 Press = -599.9689 -Volume = 11177.4439 + 2 0.957028 4.87126e-06 + 2 104.52 0.000441742 +---------------- Step 830000 ----- CPU = 7926.0394 (sec) ---------------- +TotEng = -3290.8151 KinEng = 621.5900 Temp = 288.0256 +PotEng = -3912.4051 E_bond = 0.3467 E_angle = 0.8072 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3415 +E_coul = 27078.7293 E_long = -31736.6298 Press = 459.6902 +Volume = 10967.5523 SHAKE stats (type/ave/delta) on step 835000 - 2 0.957015 1.29548e-05 - 2 104.52 0.00101977 ----------------- Step 835000 ----- CPU = 12738.0463 (sec) ---------------- -TotEng = -3248.1374 KinEng = 674.8681 Temp = 312.7131 -PotEng = -3923.0055 E_bond = 0.7251 E_angle = 1.6139 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.7436 -E_coul = 27038.0070 E_long = -31754.0951 Press = 1276.0059 -Volume = 10852.4168 + 2 0.956977 1.26311e-05 + 2 104.52 0.000883175 +---------------- Step 835000 ----- CPU = 7974.7910 (sec) ---------------- +TotEng = -3332.7526 KinEng = 652.2819 Temp = 302.2473 +PotEng = -3985.0344 E_bond = 0.1658 E_angle = 0.5421 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.0087 +E_coul = 27054.4982 E_long = -31739.2492 Press = -1285.0776 +Volume = 11018.8637 SHAKE stats (type/ave/delta) on step 840000 - 2 0.957025 4.75787e-06 - 2 104.52 0.000423729 ----------------- Step 840000 ----- CPU = 12820.8603 (sec) ---------------- -TotEng = -3292.1738 KinEng = 623.7659 Temp = 289.0339 -PotEng = -3915.9397 E_bond = 0.1029 E_angle = 1.3947 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7915 -E_coul = 27074.8816 E_long = -31755.1104 Press = 727.6412 -Volume = 10943.4737 + 2 0.956994 5.22784e-06 + 2 104.52 0.000370858 +---------------- Step 840000 ----- CPU = 8023.9085 (sec) ---------------- +TotEng = -3278.6601 KinEng = 647.4805 Temp = 300.0225 +PotEng = -3926.1405 E_bond = 0.2156 E_angle = 0.8002 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.2883 +E_coul = 27079.6451 E_long = -31734.0896 Press = -360.3805 +Volume = 10978.8331 SHAKE stats (type/ave/delta) on step 845000 - 2 0.957031 8.67533e-06 - 2 104.52 0.00102029 ----------------- Step 845000 ----- CPU = 12896.9794 (sec) ---------------- -TotEng = -3296.1278 KinEng = 625.4766 Temp = 289.8266 -PotEng = -3921.6044 E_bond = 0.1847 E_angle = 1.4292 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8755 -E_coul = 27098.3866 E_long = -31752.4804 Press = 163.3038 -Volume = 10860.7450 + 2 0.956997 6.30681e-06 + 2 104.52 0.000545786 +---------------- Step 845000 ----- CPU = 8072.4606 (sec) ---------------- +TotEng = -3242.3804 KinEng = 708.8975 Temp = 328.4812 +PotEng = -3951.2779 E_bond = 0.2110 E_angle = 0.7096 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.3072 +E_coul = 27052.9153 E_long = -31738.4209 Press = -142.7411 +Volume = 11081.6934 SHAKE stats (type/ave/delta) on step 850000 - 2 0.957057 9.21228e-06 - 2 104.52 0.000492608 ----------------- Step 850000 ----- CPU = 12959.1727 (sec) ---------------- -TotEng = -3311.0570 KinEng = 648.3267 Temp = 300.4146 -PotEng = -3959.3838 E_bond = 0.0979 E_angle = 0.7108 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.0478 -E_coul = 27018.3802 E_long = -31753.6204 Press = 246.1887 -Volume = 11097.4787 + 2 0.95697 4.35509e-06 + 2 104.52 0.000538615 +---------------- Step 850000 ----- CPU = 8121.8050 (sec) ---------------- +TotEng = -3250.9384 KinEng = 620.8572 Temp = 287.6861 +PotEng = -3871.7955 E_bond = 0.3059 E_angle = 2.3119 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.9315 +E_coul = 27178.5000 E_long = -31735.8447 Press = -423.6776 +Volume = 10810.5041 SHAKE stats (type/ave/delta) on step 855000 - 2 0.956976 1.02759e-05 - 2 104.52 0.000792656 ----------------- Step 855000 ----- CPU = 13026.4576 (sec) ---------------- -TotEng = -3276.1109 KinEng = 636.6487 Temp = 295.0034 -PotEng = -3912.7596 E_bond = 0.4980 E_angle = 1.9658 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.4542 -E_coul = 27137.2384 E_long = -31753.9160 Press = -468.2709 -Volume = 10890.9578 + 2 0.956988 6.30951e-06 + 2 104.52 0.000661022 +---------------- Step 855000 ----- CPU = 8171.6695 (sec) ---------------- +TotEng = -3281.4086 KinEng = 664.1028 Temp = 307.7248 +PotEng = -3945.5114 E_bond = 0.2750 E_angle = 1.3779 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.5011 +E_coul = 27112.2831 E_long = -31736.9485 Press = -1009.5251 +Volume = 10874.5272 SHAKE stats (type/ave/delta) on step 860000 - 2 0.957004 4.61511e-06 - 2 104.52 0.000378163 ----------------- Step 860000 ----- CPU = 13110.5936 (sec) ---------------- -TotEng = -3388.6098 KinEng = 638.5774 Temp = 295.8971 -PotEng = -4027.1872 E_bond = 0.1490 E_angle = 2.1808 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.6309 -E_coul = 27015.5960 E_long = -31754.7440 Press = -1512.0157 -Volume = 10961.1007 + 2 0.957029 2.05088e-05 + 2 104.52 0.00112731 +---------------- Step 860000 ----- CPU = 8220.1465 (sec) ---------------- +TotEng = -3279.7819 KinEng = 659.4686 Temp = 305.5774 +PotEng = -3939.2505 E_bond = 0.1591 E_angle = 1.2732 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.6092 +E_coul = 27082.1299 E_long = -31737.4219 Press = -470.2161 +Volume = 10946.2074 SHAKE stats (type/ave/delta) on step 865000 - 2 0.956987 5.20262e-06 - 2 104.52 0.000514764 ----------------- Step 865000 ----- CPU = 13192.5238 (sec) ---------------- -TotEng = -3287.7057 KinEng = 672.1607 Temp = 311.4586 -PotEng = -3959.8664 E_bond = 1.0146 E_angle = 2.8736 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.0864 -E_coul = 27047.0425 E_long = -31753.8834 Press = 218.3191 -Volume = 10919.8422 + 2 0.956998 1.01752e-05 + 2 104.52 0.0008607 +---------------- Step 865000 ----- CPU = 8268.2593 (sec) ---------------- +TotEng = -3279.8083 KinEng = 615.0923 Temp = 285.0148 +PotEng = -3894.9007 E_bond = 0.1769 E_angle = 0.6190 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7236 +E_coul = 27135.8778 E_long = -31738.2980 Press = -75.9088 +Volume = 10975.8212 SHAKE stats (type/ave/delta) on step 870000 - 2 0.957008 5.2339e-06 - 2 104.52 0.000469507 ----------------- Step 870000 ----- CPU = 13261.1703 (sec) ---------------- -TotEng = -3347.2766 KinEng = 624.3293 Temp = 289.2949 -PotEng = -3971.6058 E_bond = 0.2998 E_angle = 1.5779 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.3636 -E_coul = 27020.0095 E_long = -31755.8566 Press = -60.2873 -Volume = 11033.5336 + 2 0.956998 5.32187e-06 + 2 104.52 0.000408217 +---------------- Step 870000 ----- CPU = 8316.7208 (sec) ---------------- +TotEng = -3225.8720 KinEng = 649.6523 Temp = 301.0289 +PotEng = -3875.5244 E_bond = 0.0977 E_angle = 1.6390 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.0172 +E_coul = 27115.7434 E_long = -31732.0217 Press = 322.4748 +Volume = 11117.3362 SHAKE stats (type/ave/delta) on step 875000 - 2 0.956997 6.85348e-06 - 2 104.52 0.000608245 ----------------- Step 875000 ----- CPU = 13346.7056 (sec) ---------------- -TotEng = -3244.5000 KinEng = 656.6647 Temp = 304.2782 -PotEng = -3901.1647 E_bond = 0.2522 E_angle = 1.9845 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6423 -E_coul = 27094.4737 E_long = -31756.5174 Press = 951.7591 -Volume = 10896.1423 + 2 0.957013 6.18423e-06 + 2 104.52 0.000604736 +---------------- Step 875000 ----- CPU = 8365.8473 (sec) ---------------- +TotEng = -3364.1534 KinEng = 624.7111 Temp = 289.4719 +PotEng = -3988.8646 E_bond = 0.4681 E_angle = 2.7576 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.9771 +E_coul = 27046.9913 E_long = -31737.0587 Press = -1141.1950 +Volume = 10897.3756 SHAKE stats (type/ave/delta) on step 880000 - 2 0.957027 4.45389e-06 - 2 104.52 0.000367104 ----------------- Step 880000 ----- CPU = 13427.9391 (sec) ---------------- -TotEng = -3305.0124 KinEng = 665.4360 Temp = 308.3425 -PotEng = -3970.4483 E_bond = 0.3051 E_angle = 2.7679 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.0371 -E_coul = 27002.7662 E_long = -31756.3246 Press = 296.2050 -Volume = 11118.4335 + 2 0.956991 6.46663e-06 + 2 104.52 0.000537245 +---------------- Step 880000 ----- CPU = 8411.4008 (sec) ---------------- +TotEng = -3301.9155 KinEng = 636.6695 Temp = 295.0130 +PotEng = -3938.5850 E_bond = 0.5516 E_angle = 2.4561 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.9515 +E_coul = 27022.9606 E_long = -31737.5048 Press = 636.4447 +Volume = 11010.0508 SHAKE stats (type/ave/delta) on step 885000 - 2 0.956956 5.71029e-06 - 2 104.52 0.000385382 ----------------- Step 885000 ----- CPU = 13505.6660 (sec) ---------------- -TotEng = -3333.9051 KinEng = 639.3918 Temp = 296.2745 -PotEng = -3973.2970 E_bond = 0.2438 E_angle = 2.1638 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.5204 -E_coul = 26987.6053 E_long = -31754.8303 Press = 841.9818 -Volume = 11015.7721 + 2 0.957048 5.0664e-06 + 2 104.52 0.000428807 +---------------- Step 885000 ----- CPU = 8456.9894 (sec) ---------------- +TotEng = -3251.8333 KinEng = 678.9430 Temp = 314.6012 +PotEng = -3930.7763 E_bond = 0.7314 E_angle = 1.0092 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9125 +E_coul = 27083.0720 E_long = -31739.5013 Press = -210.9877 +Volume = 11092.4612 SHAKE stats (type/ave/delta) on step 890000 - 2 0.956957 5.13711e-06 - 2 104.52 0.000426327 ----------------- Step 890000 ----- CPU = 13575.7786 (sec) ---------------- -TotEng = -3211.8217 KinEng = 654.8586 Temp = 303.4413 -PotEng = -3866.6804 E_bond = 0.3007 E_angle = 1.2357 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.1867 -E_coul = 27136.2575 E_long = -31755.6610 Press = 997.9683 -Volume = 10819.2569 + 2 0.956967 1.22363e-05 + 2 104.52 0.000838771 +---------------- Step 890000 ----- CPU = 8501.2626 (sec) ---------------- +TotEng = -3290.1131 KinEng = 627.2330 Temp = 290.6404 +PotEng = -3917.3461 E_bond = 0.0559 E_angle = 2.6369 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.0026 +E_coul = 27140.4880 E_long = -31740.5295 Press = -1111.5112 +Volume = 11196.1123 SHAKE stats (type/ave/delta) on step 895000 - 2 0.957054 1.19909e-05 - 2 104.52 0.00109314 ----------------- Step 895000 ----- CPU = 13638.9776 (sec) ---------------- -TotEng = -3283.7232 KinEng = 659.9020 Temp = 305.7782 -PotEng = -3943.6253 E_bond = 0.6951 E_angle = 0.9357 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.2330 -E_coul = 27015.9321 E_long = -31756.4211 Press = 1071.6571 -Volume = 10952.7218 + 2 0.956926 4.38118e-06 + 2 104.52 0.000410918 +---------------- Step 895000 ----- CPU = 8545.8825 (sec) ---------------- +TotEng = -3295.6085 KinEng = 642.8138 Temp = 297.8601 +PotEng = -3938.4222 E_bond = 0.0972 E_angle = 2.8671 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.5394 +E_coul = 27116.9160 E_long = -31739.8420 Press = -1185.8053 +Volume = 11066.2420 SHAKE stats (type/ave/delta) on step 900000 - 2 0.957023 5.11253e-06 - 2 104.52 0.000584781 ----------------- Step 900000 ----- CPU = 13713.8104 (sec) ---------------- -TotEng = -3245.4238 KinEng = 669.1693 Temp = 310.0724 -PotEng = -3914.5931 E_bond = 0.2374 E_angle = 0.9758 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1184 -E_coul = 27088.4894 E_long = -31756.4140 Press = 671.2957 -Volume = 10941.6606 + 2 0.956949 1.02306e-05 + 2 104.52 0.000949209 +---------------- Step 900000 ----- CPU = 8590.3937 (sec) ---------------- +TotEng = -3228.6359 KinEng = 670.7519 Temp = 310.8057 +PotEng = -3899.3878 E_bond = 0.2759 E_angle = 1.5286 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.4499 +E_coul = 27098.6645 E_long = -31736.3067 Press = 170.5608 +Volume = 11074.7271 SHAKE stats (type/ave/delta) on step 905000 - 2 0.957006 4.88203e-06 - 2 104.52 0.000418882 ----------------- Step 905000 ----- CPU = 13796.8452 (sec) ---------------- -TotEng = -3191.6880 KinEng = 672.9892 Temp = 311.8424 -PotEng = -3864.6771 E_bond = 0.1105 E_angle = 2.3037 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.3975 -E_coul = 27199.7620 E_long = -31754.2507 Press = -649.8199 -Volume = 11175.1897 + 2 0.957014 6.34117e-06 + 2 104.52 0.000553058 +---------------- Step 905000 ----- CPU = 8638.4408 (sec) ---------------- +TotEng = -3301.5421 KinEng = 630.0059 Temp = 291.9253 +PotEng = -3931.5480 E_bond = 0.1271 E_angle = 4.0464 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6757 +E_coul = 27062.6875 E_long = -31735.0848 Press = -564.2244 +Volume = 11361.0173 SHAKE stats (type/ave/delta) on step 910000 - 2 0.957023 5.81745e-06 - 2 104.52 0.000554187 ----------------- Step 910000 ----- CPU = 13871.5944 (sec) ---------------- -TotEng = -3320.1458 KinEng = 670.9185 Temp = 310.8830 -PotEng = -3991.0643 E_bond = 0.3037 E_angle = 1.0794 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.7819 -E_coul = 27020.0482 E_long = -31756.2776 Press = -270.0476 -Volume = 10986.2764 + 2 0.957042 7.97296e-06 + 2 104.52 0.00071478 +---------------- Step 910000 ----- CPU = 8685.5656 (sec) ---------------- +TotEng = -3265.0280 KinEng = 631.7340 Temp = 292.7261 +PotEng = -3896.7620 E_bond = 0.8414 E_angle = 3.3266 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.5817 +E_coul = 27150.5458 E_long = -31734.0575 Press = -1078.1372 +Volume = 11238.7339 SHAKE stats (type/ave/delta) on step 915000 - 2 0.957058 8.49816e-06 - 2 104.52 0.000638477 ----------------- Step 915000 ----- CPU = 13956.3884 (sec) ---------------- -TotEng = -3328.3630 KinEng = 599.1229 Temp = 277.6151 -PotEng = -3927.4859 E_bond = 0.2293 E_angle = 0.6960 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8352 -E_coul = 27097.1356 E_long = -31756.3820 Press = 67.5607 -Volume = 10944.5065 + 2 0.957008 6.0638e-06 + 2 104.52 0.000394848 +---------------- Step 915000 ----- CPU = 8733.4764 (sec) ---------------- +TotEng = -3276.9166 KinEng = 607.0642 Temp = 281.2948 +PotEng = -3883.9808 E_bond = 0.2513 E_angle = 3.2107 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.6895 +E_coul = 27077.1661 E_long = -31736.2984 Press = 811.6050 +Volume = 11105.9063 SHAKE stats (type/ave/delta) on step 920000 - 2 0.957083 4.68666e-06 - 2 104.52 0.000414215 ----------------- Step 920000 ----- CPU = 14028.4285 (sec) ---------------- -TotEng = -3314.4310 KinEng = 629.6888 Temp = 291.7784 -PotEng = -3944.1198 E_bond = 1.0581 E_angle = 0.7688 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8795 -E_coul = 27058.9268 E_long = -31753.7530 Press = 84.4669 -Volume = 11032.5669 + 2 0.957014 1.1886e-05 + 2 104.52 0.000941672 +---------------- Step 920000 ----- CPU = 8781.1934 (sec) ---------------- +TotEng = -3245.9640 KinEng = 690.6232 Temp = 320.0135 +PotEng = -3936.5872 E_bond = 0.1883 E_angle = 5.1704 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.8823 +E_coul = 27024.7593 E_long = -31738.5875 Press = 950.1347 +Volume = 10882.9322 SHAKE stats (type/ave/delta) on step 925000 - 2 0.956959 7.90284e-06 - 2 104.52 0.000581248 ----------------- Step 925000 ----- CPU = 14094.4266 (sec) ---------------- -TotEng = -3318.5314 KinEng = 634.2583 Temp = 293.8957 -PotEng = -3952.7896 E_bond = 0.0467 E_angle = 3.6606 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8168 -E_coul = 27075.6662 E_long = -31753.9799 Press = -593.5699 -Volume = 11017.8677 + 2 0.957008 1.39777e-05 + 2 104.52 0.00114558 +---------------- Step 925000 ----- CPU = 8829.1776 (sec) ---------------- +TotEng = -3346.7007 KinEng = 660.1737 Temp = 305.9041 +PotEng = -4006.8744 E_bond = 0.1173 E_angle = 4.3787 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9049 +E_coul = 26987.3012 E_long = -31737.5765 Press = -501.2684 +Volume = 11047.5761 SHAKE stats (type/ave/delta) on step 930000 - 2 0.956986 1.44601e-05 - 2 104.52 0.00129813 ----------------- Step 930000 ----- CPU = 14169.1490 (sec) ---------------- -TotEng = -3289.5437 KinEng = 653.7401 Temp = 302.9230 -PotEng = -3943.2838 E_bond = 0.4818 E_angle = 3.4331 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.2523 -E_coul = 27075.6508 E_long = -31754.1018 Press = -193.4563 -Volume = 10944.2868 + 2 0.956989 7.90586e-06 + 2 104.52 0.000633133 +---------------- Step 930000 ----- CPU = 8876.1813 (sec) ---------------- +TotEng = -3274.8723 KinEng = 673.6975 Temp = 312.1706 +PotEng = -3948.5698 E_bond = 1.4125 E_angle = 2.0896 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5839 +E_coul = 27060.4495 E_long = -31737.1053 Press = -701.0177 +Volume = 10995.5894 SHAKE stats (type/ave/delta) on step 935000 - 2 0.957017 6.95816e-06 - 2 104.52 0.000487229 ----------------- Step 935000 ----- CPU = 14241.7088 (sec) ---------------- -TotEng = -3334.0599 KinEng = 625.3012 Temp = 289.7453 -PotEng = -3959.3611 E_bond = 0.1572 E_angle = 2.0563 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.9117 -E_coul = 26995.6427 E_long = -31757.1290 Press = 885.9584 -Volume = 10967.7772 + 2 0.956974 7.35623e-06 + 2 104.52 0.000777435 +---------------- Step 935000 ----- CPU = 8923.5696 (sec) ---------------- +TotEng = -3286.7676 KinEng = 670.0813 Temp = 310.4950 +PotEng = -3956.8489 E_bond = 1.4445 E_angle = 1.9651 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.3329 +E_coul = 27001.4800 E_long = -31739.0714 Press = 923.0676 +Volume = 10704.0916 SHAKE stats (type/ave/delta) on step 940000 - 2 0.957032 4.70317e-06 - 2 104.52 0.000378235 ----------------- Step 940000 ----- CPU = 14322.6441 (sec) ---------------- -TotEng = -3288.2673 KinEng = 658.2358 Temp = 305.0062 -PotEng = -3946.5032 E_bond = 0.3345 E_angle = 1.0219 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4785 -E_coul = 27040.9258 E_long = -31754.2638 Press = 268.0196 -Volume = 11089.8620 + 2 0.957005 6.15451e-06 + 2 104.52 0.000481817 +---------------- Step 940000 ----- CPU = 8971.2290 (sec) ---------------- +TotEng = -3304.1516 KinEng = 650.5215 Temp = 301.4316 +PotEng = -3954.6732 E_bond = 0.2180 E_angle = 2.9361 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.8690 +E_coul = 26959.4166 E_long = -31739.1129 Press = 1408.8192 +Volume = 10962.3428 SHAKE stats (type/ave/delta) on step 945000 - 2 0.957014 4.45084e-06 - 2 104.52 0.000439644 ----------------- Step 945000 ----- CPU = 14396.6793 (sec) ---------------- -TotEng = -3294.8407 KinEng = 660.9842 Temp = 306.2797 -PotEng = -3955.8249 E_bond = 0.4475 E_angle = 1.9362 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.5229 -E_coul = 27108.7983 E_long = -31755.5298 Press = -949.7284 -Volume = 10900.7893 + 2 0.957005 1.45713e-05 + 2 104.52 0.00110087 +---------------- Step 945000 ----- CPU = 9017.6516 (sec) ---------------- +TotEng = -3355.5277 KinEng = 629.3404 Temp = 291.6169 +PotEng = -3984.8681 E_bond = 0.4209 E_angle = 1.1919 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.3721 +E_coul = 26966.0345 E_long = -31734.8875 Press = 337.5400 +Volume = 11165.5566 SHAKE stats (type/ave/delta) on step 950000 - 2 0.956978 5.61267e-06 - 2 104.52 0.00042151 ----------------- Step 950000 ----- CPU = 14474.4817 (sec) ---------------- -TotEng = -3298.9500 KinEng = 636.2630 Temp = 294.8247 -PotEng = -3935.2130 E_bond = 0.1937 E_angle = 1.0413 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.5702 -E_coul = 27020.4045 E_long = -31752.4227 Press = 1763.1060 -Volume = 10811.6967 + 2 0.956961 7.69135e-06 + 2 104.52 0.000459828 +---------------- Step 950000 ----- CPU = 9066.0146 (sec) ---------------- +TotEng = -3315.5906 KinEng = 626.3280 Temp = 290.2211 +PotEng = -3941.9186 E_bond = 0.5921 E_angle = 2.1574 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.8417 +E_coul = 27006.1741 E_long = -31737.6840 Press = 865.6212 +Volume = 11020.0388 SHAKE stats (type/ave/delta) on step 955000 - 2 0.957028 6.34332e-06 - 2 104.52 0.000491263 ----------------- Step 955000 ----- CPU = 14548.8534 (sec) ---------------- -TotEng = -3300.5588 KinEng = 670.7944 Temp = 310.8255 -PotEng = -3971.3533 E_bond = 0.0750 E_angle = 0.4979 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.9569 -E_coul = 27026.0073 E_long = -31754.8904 Press = 283.9634 -Volume = 10824.9067 + 2 0.956951 4.93746e-06 + 2 104.52 0.000464613 +---------------- Step 955000 ----- CPU = 9114.3663 (sec) ---------------- +TotEng = -3282.4133 KinEng = 643.7491 Temp = 298.2935 +PotEng = -3926.1624 E_bond = 0.6634 E_angle = 2.3659 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.3983 +E_coul = 27078.9389 E_long = -31735.5289 Press = -292.7918 +Volume = 11034.7604 SHAKE stats (type/ave/delta) on step 960000 - 2 0.95697 9.86558e-06 - 2 104.52 0.000779398 ----------------- Step 960000 ----- CPU = 14639.1417 (sec) ---------------- -TotEng = -3269.2426 KinEng = 659.5885 Temp = 305.6330 -PotEng = -3928.8312 E_bond = 1.5721 E_angle = 1.6184 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6364 -E_coul = 27105.7688 E_long = -31756.4268 Press = -708.6358 -Volume = 11051.4737 + 2 0.957019 8.23547e-06 + 2 104.52 0.000722152 +---------------- Step 960000 ----- CPU = 9161.7077 (sec) ---------------- +TotEng = -3329.9437 KinEng = 647.3315 Temp = 299.9535 +PotEng = -3977.2752 E_bond = 0.1044 E_angle = 1.3292 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.1131 +E_coul = 27003.7346 E_long = -31736.5565 Press = 205.0574 +Volume = 10943.5162 SHAKE stats (type/ave/delta) on step 965000 - 2 0.956959 7.45549e-06 - 2 104.52 0.000634654 ----------------- Step 965000 ----- CPU = 14720.0174 (sec) ---------------- -TotEng = -3368.6934 KinEng = 664.9660 Temp = 308.1247 -PotEng = -4033.6594 E_bond = 0.1277 E_angle = 0.9058 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.7721 -E_coul = 26985.6738 E_long = -31757.1388 Press = -783.9345 -Volume = 10970.3703 + 2 0.957035 7.69438e-06 + 2 104.52 0.000546706 +---------------- Step 965000 ----- CPU = 9209.9845 (sec) ---------------- +TotEng = -3297.9522 KinEng = 648.6054 Temp = 300.5437 +PotEng = -3946.5576 E_bond = 0.4078 E_angle = 1.0027 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9000 +E_coul = 27042.6133 E_long = -31737.4813 Press = 95.4753 +Volume = 11047.1650 SHAKE stats (type/ave/delta) on step 970000 - 2 0.956976 6.58563e-06 - 2 104.52 0.000589824 ----------------- Step 970000 ----- CPU = 14786.7263 (sec) ---------------- -TotEng = -3267.9441 KinEng = 666.4749 Temp = 308.8239 -PotEng = -3934.4190 E_bond = 0.1223 E_angle = 5.1448 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.4476 -E_coul = 27062.9623 E_long = -31756.0960 Press = 367.6637 -Volume = 10907.7273 + 2 0.957028 4.71097e-06 + 2 104.52 0.000411909 +---------------- Step 970000 ----- CPU = 9258.8006 (sec) ---------------- +TotEng = -3292.7731 KinEng = 654.2089 Temp = 303.1402 +PotEng = -3946.9820 E_bond = 0.6395 E_angle = 0.8750 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8809 +E_coul = 27060.4364 E_long = -31736.8138 Press = -420.5273 +Volume = 11139.2020 SHAKE stats (type/ave/delta) on step 975000 - 2 0.957044 5.4848e-06 - 2 104.52 0.000513358 ----------------- Step 975000 ----- CPU = 14851.7792 (sec) ---------------- -TotEng = -3357.6979 KinEng = 617.1285 Temp = 285.9583 -PotEng = -3974.8265 E_bond = 0.4956 E_angle = 1.3598 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.6085 -E_coul = 26995.5753 E_long = -31757.8658 Press = 538.4969 -Volume = 10854.0459 + 2 0.95694 5.95219e-06 + 2 104.52 0.000641663 +---------------- Step 975000 ----- CPU = 9307.1406 (sec) ---------------- +TotEng = -3303.2285 KinEng = 651.6130 Temp = 301.9374 +PotEng = -3954.8415 E_bond = 0.3041 E_angle = 2.1972 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.5360 +E_coul = 27083.9275 E_long = -31735.8063 Press = -1073.2402 +Volume = 11032.2037 SHAKE stats (type/ave/delta) on step 980000 - 2 0.957068 5.44726e-06 - 2 104.52 0.000469252 ----------------- Step 980000 ----- CPU = 14919.4113 (sec) ---------------- -TotEng = -3300.5116 KinEng = 678.4602 Temp = 314.3775 -PotEng = -3978.9718 E_bond = 0.9084 E_angle = 3.2985 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2936 -E_coul = 27014.3063 E_long = -31755.7786 Press = -224.9056 -Volume = 11037.7346 + 2 0.957021 7.49724e-06 + 2 104.52 0.000559835 +---------------- Step 980000 ----- CPU = 9355.2510 (sec) ---------------- +TotEng = -3321.1447 KinEng = 637.4992 Temp = 295.3975 +PotEng = -3958.6438 E_bond = 1.7288 E_angle = 1.6331 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.0251 +E_coul = 27022.8347 E_long = -31737.8654 Press = 128.6937 +Volume = 10860.4600 SHAKE stats (type/ave/delta) on step 985000 - 2 0.95701 4.93013e-06 - 2 104.52 0.000458501 ----------------- Step 985000 ----- CPU = 15007.5293 (sec) ---------------- -TotEng = -3272.7212 KinEng = 655.3941 Temp = 303.6894 -PotEng = -3928.1152 E_bond = 0.1879 E_angle = 1.3857 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1392 -E_coul = 27079.4299 E_long = -31753.2579 Press = 135.5520 -Volume = 10960.9526 + 2 0.957057 9.07812e-06 + 2 104.52 0.00055691 +---------------- Step 985000 ----- CPU = 9402.2684 (sec) ---------------- +TotEng = -3313.6900 KinEng = 647.6935 Temp = 300.1212 +PotEng = -3961.3834 E_bond = 0.5087 E_angle = 5.1097 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.1039 +E_coul = 26969.2267 E_long = -31735.3325 Press = 953.4608 +Volume = 11017.0461 SHAKE stats (type/ave/delta) on step 990000 - 2 0.957052 9.54618e-06 - 2 104.52 0.00103069 ----------------- Step 990000 ----- CPU = 15085.7899 (sec) ---------------- -TotEng = -3290.8170 KinEng = 672.2259 Temp = 311.4888 -PotEng = -3963.0429 E_bond = 0.1773 E_angle = 0.5978 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.9364 -E_coul = 26997.2882 E_long = -31757.0425 Press = 1324.6371 -Volume = 10892.8421 + 2 0.956972 6.21376e-06 + 2 104.52 0.00043264 +---------------- Step 990000 ----- CPU = 9449.8619 (sec) ---------------- +TotEng = -3336.8315 KinEng = 652.0223 Temp = 302.1270 +PotEng = -3988.8537 E_bond = 1.3202 E_angle = 2.1224 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.3711 +E_coul = 27026.6294 E_long = -31737.2968 Press = -1065.7016 +Volume = 11105.3010 SHAKE stats (type/ave/delta) on step 995000 - 2 0.957007 4.64106e-06 - 2 104.52 0.000373756 ----------------- Step 995000 ----- CPU = 15151.1508 (sec) ---------------- -TotEng = -3262.7966 KinEng = 640.2266 Temp = 296.6612 -PotEng = -3903.0231 E_bond = 0.0934 E_angle = 2.0591 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.6114 -E_coul = 27103.2660 E_long = -31750.0529 Press = 368.6217 -Volume = 10962.4172 + 2 0.956948 8.57563e-06 + 2 104.52 0.000830853 +---------------- Step 995000 ----- CPU = 9497.6389 (sec) ---------------- +TotEng = -3275.1751 KinEng = 663.3221 Temp = 307.3630 +PotEng = -3938.4973 E_bond = 0.4061 E_angle = 1.8870 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6376 +E_coul = 27037.8928 E_long = -31736.3208 Press = 528.9071 +Volume = 11045.4295 SHAKE stats (type/ave/delta) on step 1000000 - 2 0.956981 7.63919e-06 - 2 104.52 0.000748422 ----------------- Step 1000000 ----- CPU = 15209.8388 (sec) ---------------- -TotEng = -3326.0562 KinEng = 667.4321 Temp = 309.2675 -PotEng = -3993.4883 E_bond = 0.3715 E_angle = 1.0973 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 668.4301 -E_coul = 27093.5989 E_long = -31756.9861 Press = -1714.0715 -Volume = 10849.2648 + 2 0.957007 5.54954e-06 + 2 104.52 0.000463788 +---------------- Step 1000000 ----- CPU = 9545.8111 (sec) ---------------- +TotEng = -3260.7980 KinEng = 660.8686 Temp = 306.2261 +PotEng = -3921.6666 E_bond = 0.7413 E_angle = 2.8457 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7691 +E_coul = 27062.1731 E_long = -31737.1958 Press = 251.8723 +Volume = 11125.5138 SHAKE stats (type/ave/delta) on step 1005000 - 2 0.95699 5.50073e-06 - 2 104.52 0.000509048 ----------------- Step 1005000 ----- CPU = 15295.3781 (sec) ---------------- -TotEng = -3292.6326 KinEng = 626.0268 Temp = 290.0815 -PotEng = -3918.6593 E_bond = 0.1543 E_angle = 0.5225 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.1064 -E_coul = 27071.5685 E_long = -31757.0110 Press = 972.2161 -Volume = 10801.0908 + 2 0.957004 4.73359e-06 + 2 104.52 0.000360476 +---------------- Step 1005000 ----- CPU = 9592.1664 (sec) ---------------- +TotEng = -3243.0693 KinEng = 625.0862 Temp = 289.6457 +PotEng = -3868.1555 E_bond = 0.0565 E_angle = 1.2994 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 663.4016 +E_coul = 27203.3106 E_long = -31736.2236 Press = -575.5099 +Volume = 10774.4674 SHAKE stats (type/ave/delta) on step 1010000 - 2 0.956958 7.71021e-06 - 2 104.52 0.000848294 ----------------- Step 1010000 ----- CPU = 15365.7199 (sec) ---------------- -TotEng = -3289.5184 KinEng = 620.2536 Temp = 287.4064 -PotEng = -3909.7720 E_bond = 0.2838 E_angle = 1.6696 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.8652 -E_coul = 27102.0314 E_long = -31756.6221 Press = 176.4398 -Volume = 11137.3019 + 2 0.956957 5.82599e-06 + 2 104.52 0.000529176 +---------------- Step 1010000 ----- CPU = 9639.2421 (sec) ---------------- +TotEng = -3303.8282 KinEng = 635.5026 Temp = 294.4723 +PotEng = -3939.3308 E_bond = 0.5630 E_angle = 2.6849 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.7526 +E_coul = 27077.2639 E_long = -31734.5953 Press = -390.3934 +Volume = 10714.3806 SHAKE stats (type/ave/delta) on step 1015000 - 2 0.957016 6.35284e-06 - 2 104.52 0.0005243 ----------------- Step 1015000 ----- CPU = 15439.3838 (sec) ---------------- -TotEng = -3251.5108 KinEng = 671.6652 Temp = 311.2289 -PotEng = -3923.1760 E_bond = 0.2286 E_angle = 1.4930 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.4091 -E_coul = 27132.7032 E_long = -31755.0097 Press = -740.7657 -Volume = 10869.2939 + 2 0.956966 7.35555e-06 + 2 104.52 0.000565215 +---------------- Step 1015000 ----- CPU = 9684.7462 (sec) ---------------- +TotEng = -3317.8611 KinEng = 633.5311 Temp = 293.5588 +PotEng = -3951.3922 E_bond = 0.3868 E_angle = 1.0219 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6930 +E_coul = 27025.9256 E_long = -31737.4195 Press = 293.6837 +Volume = 10985.1789 SHAKE stats (type/ave/delta) on step 1020000 - 2 0.956991 6.7814e-06 - 2 104.52 0.000503681 ----------------- Step 1020000 ----- CPU = 15501.4649 (sec) ---------------- -TotEng = -3295.0006 KinEng = 635.0752 Temp = 294.2743 -PotEng = -3930.0758 E_bond = 0.0587 E_angle = 0.3460 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.5529 -E_coul = 27094.6643 E_long = -31753.6977 Press = -323.4420 -Volume = 11195.7261 + 2 0.956998 6.03469e-06 + 2 104.52 0.000440294 +---------------- Step 1020000 ----- CPU = 9730.3143 (sec) ---------------- +TotEng = -3306.4136 KinEng = 630.1834 Temp = 292.0075 +PotEng = -3936.5970 E_bond = 0.0503 E_angle = 1.2261 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.1130 +E_coul = 27063.0032 E_long = -31738.9896 Press = -20.9973 +Volume = 10946.5756 SHAKE stats (type/ave/delta) on step 1025000 - 2 0.957016 6.27177e-06 - 2 104.52 0.000430166 ----------------- Step 1025000 ----- CPU = 15586.6103 (sec) ---------------- -TotEng = -3285.0456 KinEng = 669.3757 Temp = 310.1681 -PotEng = -3954.4213 E_bond = 0.3682 E_angle = 1.8174 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.3167 -E_coul = 27008.7684 E_long = -31755.6920 Press = 1605.6665 -Volume = 10684.7419 + 2 0.957008 6.28887e-06 + 2 104.52 0.000448234 +---------------- Step 1025000 ----- CPU = 9776.2769 (sec) ---------------- +TotEng = -3317.8121 KinEng = 643.2409 Temp = 298.0580 +PotEng = -3961.0529 E_bond = 0.3067 E_angle = 1.5793 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.6787 +E_coul = 27020.7396 E_long = -31739.3572 Press = 273.0853 +Volume = 10859.5508 SHAKE stats (type/ave/delta) on step 1030000 - 2 0.957044 9.88542e-06 - 2 104.52 0.000819832 ----------------- Step 1030000 ----- CPU = 15676.0309 (sec) ---------------- -TotEng = -3264.9821 KinEng = 665.9698 Temp = 308.5899 -PotEng = -3930.9519 E_bond = 0.3066 E_angle = 1.1215 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.6064 -E_coul = 27151.9000 E_long = -31755.8863 Press = -1428.4708 -Volume = 11128.7945 + 2 0.956999 5.88788e-06 + 2 104.52 0.000411443 +---------------- Step 1030000 ----- CPU = 9824.8507 (sec) ---------------- +TotEng = -3297.3530 KinEng = 671.1996 Temp = 311.0132 +PotEng = -3968.5526 E_bond = 0.0871 E_angle = 1.1335 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.5228 +E_coul = 27009.7133 E_long = -31735.0092 Press = -150.5074 +Volume = 11066.4467 SHAKE stats (type/ave/delta) on step 1035000 - 2 0.957051 1.13603e-05 - 2 104.52 0.000969377 ----------------- Step 1035000 ----- CPU = 15749.2055 (sec) ---------------- -TotEng = -3300.5170 KinEng = 656.9422 Temp = 304.4068 -PotEng = -3957.4593 E_bond = 0.1755 E_angle = 1.9957 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.7371 -E_coul = 27086.1527 E_long = -31753.5203 Press = -536.0576 -Volume = 10961.8140 + 2 0.956977 6.29483e-06 + 2 104.52 0.000444923 +---------------- Step 1035000 ----- CPU = 9873.6100 (sec) ---------------- +TotEng = -3240.9994 KinEng = 656.5957 Temp = 304.2462 +PotEng = -3897.5951 E_bond = 0.5996 E_angle = 2.7297 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.5337 +E_coul = 27132.1087 E_long = -31737.5668 Press = -750.2327 +Volume = 11126.1710 SHAKE stats (type/ave/delta) on step 1040000 - 2 0.956996 7.08595e-06 - 2 104.52 0.000597073 ----------------- Step 1040000 ----- CPU = 15812.6633 (sec) ---------------- -TotEng = -3301.8127 KinEng = 660.6929 Temp = 306.1447 -PotEng = -3962.5055 E_bond = 0.1465 E_angle = 2.0620 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7897 -E_coul = 27052.3821 E_long = -31751.8858 Press = -360.8842 -Volume = 10983.3214 + 2 0.957027 4.81972e-06 + 2 104.52 0.000449818 +---------------- Step 1040000 ----- CPU = 9922.6574 (sec) ---------------- +TotEng = -3376.0888 KinEng = 612.4407 Temp = 283.7861 +PotEng = -3988.5295 E_bond = 1.2543 E_angle = 0.6201 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6453 +E_coul = 27014.0042 E_long = -31736.0534 Press = -440.8660 +Volume = 11051.6949 SHAKE stats (type/ave/delta) on step 1045000 - 2 0.957037 8.40093e-06 - 2 104.52 0.000607274 ----------------- Step 1045000 ----- CPU = 15900.9235 (sec) ---------------- -TotEng = -3273.5929 KinEng = 671.0727 Temp = 310.9544 -PotEng = -3944.6657 E_bond = 0.1340 E_angle = 0.3723 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.7621 -E_coul = 27086.1078 E_long = -31752.0419 Press = -449.4162 -Volume = 10956.4636 + 2 0.957051 5.8631e-06 + 2 104.52 0.000576858 +---------------- Step 1045000 ----- CPU = 9970.0948 (sec) ---------------- +TotEng = -3281.4002 KinEng = 643.6426 Temp = 298.2441 +PotEng = -3925.0428 E_bond = 1.0501 E_angle = 1.2498 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.5716 +E_coul = 27069.5368 E_long = -31738.4511 Press = 1108.4422 +Volume = 10423.1733 SHAKE stats (type/ave/delta) on step 1050000 - 2 0.95695 4.50142e-06 - 2 104.52 0.000524561 ----------------- Step 1050000 ----- CPU = 15978.7754 (sec) ---------------- -TotEng = -3263.4117 KinEng = 667.6090 Temp = 309.3494 -PotEng = -3931.0206 E_bond = 0.3986 E_angle = 1.2110 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.8456 -E_coul = 27055.5973 E_long = -31757.0732 Press = 651.6412 -Volume = 11027.2130 + 2 0.956952 7.27422e-06 + 2 104.52 0.000761965 +---------------- Step 1050000 ----- CPU = 10018.6394 (sec) ---------------- +TotEng = -3332.5758 KinEng = 620.9359 Temp = 287.7225 +PotEng = -3953.5117 E_bond = 0.0852 E_angle = 1.0609 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.8356 +E_coul = 27009.8686 E_long = -31738.3620 Press = 303.3586 +Volume = 11089.0695 SHAKE stats (type/ave/delta) on step 1055000 - 2 0.956951 4.77016e-06 - 2 104.52 0.000470794 ----------------- Step 1055000 ----- CPU = 16075.6565 (sec) ---------------- -TotEng = -3306.6640 KinEng = 676.8687 Temp = 313.6401 -PotEng = -3983.5327 E_bond = 0.5836 E_angle = 0.7701 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.8441 -E_coul = 27054.2067 E_long = -31749.9372 Press = -1236.5910 -Volume = 11195.0495 + 2 0.956978 6.97073e-06 + 2 104.52 0.000441225 +---------------- Step 1055000 ----- CPU = 10066.7855 (sec) ---------------- +TotEng = -3329.2569 KinEng = 617.1730 Temp = 285.9789 +PotEng = -3946.4299 E_bond = 0.7545 E_angle = 1.1746 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.2637 +E_coul = 27064.4115 E_long = -31737.0342 Press = -746.4444 +Volume = 11114.0076 SHAKE stats (type/ave/delta) on step 1060000 - 2 0.956954 4.34704e-06 - 2 104.52 0.000385266 ----------------- Step 1060000 ----- CPU = 16161.0342 (sec) ---------------- -TotEng = -3306.9408 KinEng = 648.9853 Temp = 300.7198 -PotEng = -3955.9261 E_bond = 0.0905 E_angle = 1.1747 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.9186 -E_coul = 27036.0183 E_long = -31757.1281 Press = 443.2736 -Volume = 10977.1767 + 2 0.956963 5.90448e-06 + 2 104.52 0.000474112 +---------------- Step 1060000 ----- CPU = 10114.9141 (sec) ---------------- +TotEng = -3345.9111 KinEng = 615.3875 Temp = 285.1516 +PotEng = -3961.2986 E_bond = 0.0904 E_angle = 3.1551 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0075 +E_coul = 27044.4020 E_long = -31735.9536 Press = -365.7406 +Volume = 11048.8572 SHAKE stats (type/ave/delta) on step 1065000 - 2 0.956979 4.99911e-06 - 2 104.52 0.00039003 ----------------- Step 1065000 ----- CPU = 16244.3212 (sec) ---------------- -TotEng = -3305.6876 KinEng = 614.8177 Temp = 284.8876 -PotEng = -3920.5053 E_bond = 0.0491 E_angle = 1.0245 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.1584 -E_coul = 27132.2986 E_long = -31753.0359 Press = -607.9478 -Volume = 10962.8623 + 2 0.957043 4.20583e-06 + 2 104.52 0.000352844 +---------------- Step 1065000 ----- CPU = 10161.7241 (sec) ---------------- +TotEng = -3338.2577 KinEng = 650.2476 Temp = 301.3047 +PotEng = -3988.5053 E_bond = 0.0224 E_angle = 1.0498 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3158 +E_coul = 26996.8571 E_long = -31740.7503 Press = -131.6806 +Volume = 10954.6196 SHAKE stats (type/ave/delta) on step 1070000 - 2 0.95699 1.62377e-05 - 2 104.52 0.00127079 ----------------- Step 1070000 ----- CPU = 16339.0904 (sec) ---------------- -TotEng = -3276.0799 KinEng = 634.3675 Temp = 293.9463 -PotEng = -3910.4474 E_bond = 0.4539 E_angle = 0.7128 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.6218 -E_coul = 27118.8443 E_long = -31750.0802 Press = 309.4889 -Volume = 10733.7017 + 2 0.956947 6.88386e-06 + 2 104.52 0.000577091 +---------------- Step 1070000 ----- CPU = 10210.2291 (sec) ---------------- +TotEng = -3257.1235 KinEng = 651.6390 Temp = 301.9494 +PotEng = -3908.7625 E_bond = 0.1084 E_angle = 0.9417 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.0123 +E_coul = 27039.1266 E_long = -31737.9515 Press = 1618.6696 +Volume = 10764.3831 SHAKE stats (type/ave/delta) on step 1075000 - 2 0.957041 4.79171e-06 - 2 104.52 0.000479919 ----------------- Step 1075000 ----- CPU = 16417.2178 (sec) ---------------- -TotEng = -3298.7587 KinEng = 627.8519 Temp = 290.9272 -PotEng = -3926.6106 E_bond = 0.0505 E_angle = 1.8024 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.4899 -E_coul = 27083.1061 E_long = -31754.0595 Press = 346.9896 -Volume = 10872.7048 + 2 0.956971 6.61255e-06 + 2 104.52 0.000528014 +---------------- Step 1075000 ----- CPU = 10259.4898 (sec) ---------------- +TotEng = -3296.3894 KinEng = 641.0371 Temp = 297.0368 +PotEng = -3937.4265 E_bond = 0.0580 E_angle = 1.1351 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.4357 +E_coul = 27018.5074 E_long = -31738.5627 Press = 724.7464 +Volume = 10940.4914 SHAKE stats (type/ave/delta) on step 1080000 - 2 0.956983 5.11104e-06 - 2 104.52 0.000440552 ----------------- Step 1080000 ----- CPU = 16481.7986 (sec) ---------------- -TotEng = -3276.5459 KinEng = 660.0363 Temp = 305.8405 -PotEng = -3936.5822 E_bond = 0.0854 E_angle = 1.2459 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.8405 -E_coul = 27068.0688 E_long = -31753.8229 Press = 703.6413 -Volume = 10851.4186 + 2 0.95699 4.58095e-06 + 2 104.52 0.000377079 +---------------- Step 1080000 ----- CPU = 10308.3812 (sec) ---------------- +TotEng = -3313.3171 KinEng = 639.7605 Temp = 296.4453 +PotEng = -3953.0776 E_bond = 0.1398 E_angle = 0.6872 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.0694 +E_coul = 27072.4691 E_long = -31737.4431 Press = -485.4223 +Volume = 10811.2744 SHAKE stats (type/ave/delta) on step 1085000 - 2 0.956994 4.69121e-06 - 2 104.52 0.000406561 ----------------- Step 1085000 ----- CPU = 16558.5149 (sec) ---------------- -TotEng = -3188.6688 KinEng = 686.0369 Temp = 317.8883 -PotEng = -3874.7056 E_bond = 0.7047 E_angle = 2.2440 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8570 -E_coul = 27137.7288 E_long = -31756.2401 Press = 654.3998 -Volume = 11050.8180 + 2 0.956923 9.00398e-06 + 2 104.52 0.00064614 +---------------- Step 1085000 ----- CPU = 10356.5469 (sec) ---------------- +TotEng = -3325.6186 KinEng = 659.9495 Temp = 305.8003 +PotEng = -3985.5682 E_bond = 0.1702 E_angle = 0.8871 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9558 +E_coul = 27014.1732 E_long = -31735.7543 Press = -344.7086 +Volume = 10942.8020 SHAKE stats (type/ave/delta) on step 1090000 - 2 0.956998 4.98437e-06 - 2 104.52 0.00057937 ----------------- Step 1090000 ----- CPU = 16631.3608 (sec) ---------------- -TotEng = -3248.5602 KinEng = 644.8228 Temp = 298.7910 -PotEng = -3893.3830 E_bond = 0.1589 E_angle = 0.6629 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.1433 -E_coul = 27182.7933 E_long = -31757.1415 Press = -1001.6654 -Volume = 11198.8455 + 2 0.957015 9.99831e-06 + 2 104.52 0.00079144 +---------------- Step 1090000 ----- CPU = 10405.3438 (sec) ---------------- +TotEng = -3293.4204 KinEng = 712.7014 Temp = 330.2439 +PotEng = -4006.1219 E_bond = 0.0289 E_angle = 0.8442 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.5316 +E_coul = 26924.4471 E_long = -31738.9738 Press = 1186.8393 +Volume = 10760.8345 SHAKE stats (type/ave/delta) on step 1095000 - 2 0.957023 7.19134e-06 - 2 104.52 0.000513667 ----------------- Step 1095000 ----- CPU = 16701.4117 (sec) ---------------- -TotEng = -3260.6276 KinEng = 666.7505 Temp = 308.9516 -PotEng = -3927.3781 E_bond = 0.5176 E_angle = 0.7620 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 665.5665 -E_coul = 27161.8528 E_long = -31756.0770 Press = -1493.3292 -Volume = 10991.4179 + 2 0.956978 6.74712e-06 + 2 104.52 0.000531637 +---------------- Step 1095000 ----- CPU = 10453.9533 (sec) ---------------- +TotEng = -3353.1958 KinEng = 613.4443 Temp = 284.2512 +PotEng = -3966.6401 E_bond = 0.0620 E_angle = 0.8679 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.0717 +E_coul = 27013.6170 E_long = -31736.2587 Press = -354.0235 +Volume = 11084.4205 SHAKE stats (type/ave/delta) on step 1100000 - 2 0.956932 1.74877e-05 - 2 104.52 0.00180775 ----------------- Step 1100000 ----- CPU = 16769.9127 (sec) ---------------- -TotEng = -3266.8057 KinEng = 659.7416 Temp = 305.7039 -PotEng = -3926.5473 E_bond = 0.1236 E_angle = 0.5556 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.4469 -E_coul = 27099.4212 E_long = -31754.0947 Press = -34.5097 -Volume = 10839.6587 + 2 0.956982 6.26517e-06 + 2 104.52 0.000503431 +---------------- Step 1100000 ----- CPU = 10502.8028 (sec) ---------------- +TotEng = -3290.7944 KinEng = 677.5468 Temp = 313.9543 +PotEng = -3968.3412 E_bond = 0.4137 E_angle = 1.1928 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.4886 +E_coul = 27009.7574 E_long = -31735.1937 Press = 286.0593 +Volume = 10924.9932 SHAKE stats (type/ave/delta) on step 1105000 - 2 0.957063 4.68599e-06 - 2 104.52 0.000407714 ----------------- Step 1105000 ----- CPU = 16841.1203 (sec) ---------------- -TotEng = -3274.5366 KinEng = 669.0269 Temp = 310.0064 -PotEng = -3943.5635 E_bond = 1.0674 E_angle = 2.1714 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 648.4603 -E_coul = 27159.2401 E_long = -31754.5028 Press = -1837.0203 -Volume = 10938.2272 + 2 0.957064 4.79551e-06 + 2 104.52 0.000412537 +---------------- Step 1105000 ----- CPU = 10551.6186 (sec) ---------------- +TotEng = -3290.1376 KinEng = 670.5896 Temp = 310.7305 +PotEng = -3960.7271 E_bond = 1.4677 E_angle = 1.5821 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.8887 +E_coul = 26964.6738 E_long = -31735.3395 Press = 692.6804 +Volume = 11138.4748 SHAKE stats (type/ave/delta) on step 1110000 - 2 0.956998 4.77547e-06 - 2 104.52 0.000392641 ----------------- Step 1110000 ----- CPU = 16911.8394 (sec) ---------------- -TotEng = -3376.3708 KinEng = 615.3841 Temp = 285.1500 -PotEng = -3991.7549 E_bond = 0.2058 E_angle = 0.7253 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.3032 -E_coul = 27063.7441 E_long = -31752.7334 Press = -1474.8566 -Volume = 11016.3194 + 2 0.957019 1.21862e-05 + 2 104.52 0.00102545 +---------------- Step 1110000 ----- CPU = 10599.6816 (sec) ---------------- +TotEng = -3369.3774 KinEng = 614.8917 Temp = 284.9219 +PotEng = -3984.2692 E_bond = 0.9587 E_angle = 0.9663 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7326 +E_coul = 26997.4324 E_long = -31738.3591 Press = -80.2546 +Volume = 10987.2551 SHAKE stats (type/ave/delta) on step 1115000 - 2 0.956937 4.68787e-06 - 2 104.52 0.000372083 ----------------- Step 1115000 ----- CPU = 16999.8304 (sec) ---------------- -TotEng = -3278.2769 KinEng = 667.5470 Temp = 309.3207 -PotEng = -3945.8239 E_bond = 0.1139 E_angle = 0.3611 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.2843 -E_coul = 27076.5571 E_long = -31755.1403 Press = -20.3866 -Volume = 10992.1936 + 2 0.956964 1.0029e-05 + 2 104.52 0.000771968 +---------------- Step 1115000 ----- CPU = 10647.4029 (sec) ---------------- +TotEng = -3304.1488 KinEng = 659.5147 Temp = 305.5988 +PotEng = -3963.6635 E_bond = 1.3091 E_angle = 0.7090 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.7818 +E_coul = 27021.2259 E_long = -31737.6892 Press = -92.8557 +Volume = 10885.9751 SHAKE stats (type/ave/delta) on step 1120000 - 2 0.957041 1.09036e-05 - 2 104.52 0.0010729 ----------------- Step 1120000 ----- CPU = 17092.6587 (sec) ---------------- -TotEng = -3344.5400 KinEng = 628.9889 Temp = 291.4541 -PotEng = -3973.5290 E_bond = 0.9120 E_angle = 0.3091 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.6971 -E_coul = 27043.7337 E_long = -31751.1809 Press = -34.2918 -Volume = 10805.1734 + 2 0.957023 5.53463e-06 + 2 104.52 0.00057012 +---------------- Step 1120000 ----- CPU = 10694.9783 (sec) ---------------- +TotEng = -3205.2032 KinEng = 669.2322 Temp = 310.1016 +PotEng = -3874.4354 E_bond = 0.7045 E_angle = 1.1997 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.0303 +E_coul = 27144.9222 E_long = -31738.2921 Press = 92.8454 +Volume = 10938.8927 SHAKE stats (type/ave/delta) on step 1125000 - 2 0.956992 5.90669e-06 - 2 104.52 0.000567908 ----------------- Step 1125000 ----- CPU = 17167.7338 (sec) ---------------- -TotEng = -3292.9123 KinEng = 650.7709 Temp = 301.5472 -PotEng = -3943.6831 E_bond = 0.0590 E_angle = 0.7065 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 651.1739 -E_coul = 27160.0160 E_long = -31755.6385 Press = -1557.5410 -Volume = 10911.2063 + 2 0.956965 1.70423e-05 + 2 104.52 0.00179462 +---------------- Step 1125000 ----- CPU = 10742.9751 (sec) ---------------- +TotEng = -3295.5939 KinEng = 663.4558 Temp = 307.4250 +PotEng = -3959.0497 E_bond = 0.1856 E_angle = 1.7459 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.1305 +E_coul = 26985.0835 E_long = -31736.1954 Press = 1006.8189 +Volume = 10788.3673 SHAKE stats (type/ave/delta) on step 1130000 - 2 0.95697 7.90032e-06 - 2 104.52 0.000619182 ----------------- Step 1130000 ----- CPU = 17247.8680 (sec) ---------------- -TotEng = -3268.0002 KinEng = 671.3310 Temp = 311.0741 -PotEng = -3939.3311 E_bond = 0.1724 E_angle = 1.2878 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0236 -E_coul = 27092.8446 E_long = -31754.6595 Press = -392.5283 -Volume = 11092.4430 + 2 0.957066 8.64929e-06 + 2 104.52 0.000927621 +---------------- Step 1130000 ----- CPU = 10788.5797 (sec) ---------------- +TotEng = -3260.9998 KinEng = 659.4808 Temp = 305.5831 +PotEng = -3920.4805 E_bond = 0.2281 E_angle = 1.7902 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4240 +E_coul = 27071.3276 E_long = -31737.2505 Press = 71.7907 +Volume = 11074.0732 SHAKE stats (type/ave/delta) on step 1135000 - 2 0.957067 5.69509e-06 - 2 104.52 0.00055465 ----------------- Step 1135000 ----- CPU = 17329.3395 (sec) ---------------- -TotEng = -3329.9947 KinEng = 656.9012 Temp = 304.3878 -PotEng = -3986.8960 E_bond = 0.6190 E_angle = 1.7214 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.9038 -E_coul = 27080.8422 E_long = -31756.9823 Press = -1493.2450 -Volume = 11036.6902 + 2 0.956973 5.57882e-06 + 2 104.52 0.000439029 +---------------- Step 1135000 ----- CPU = 10835.0946 (sec) ---------------- +TotEng = -3334.8045 KinEng = 630.0071 Temp = 291.9259 +PotEng = -3964.8116 E_bond = 0.4897 E_angle = 1.9452 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.9613 +E_coul = 26983.0572 E_long = -31738.2650 Press = 477.6673 +Volume = 11153.7641 SHAKE stats (type/ave/delta) on step 1140000 - 2 0.956961 5.93901e-06 - 2 104.52 0.00045296 ----------------- Step 1140000 ----- CPU = 17413.7191 (sec) ---------------- -TotEng = -3293.3903 KinEng = 648.7710 Temp = 300.6205 -PotEng = -3942.1613 E_bond = 0.6161 E_angle = 0.6709 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6335 -E_coul = 27096.8250 E_long = -31752.9068 Press = -719.4841 -Volume = 11168.9969 + 2 0.957009 5.40343e-06 + 2 104.52 0.000550244 +---------------- Step 1140000 ----- CPU = 10879.5791 (sec) ---------------- +TotEng = -3278.3689 KinEng = 658.9557 Temp = 305.3397 +PotEng = -3937.3246 E_bond = 3.2725 E_angle = 0.7026 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.0811 +E_coul = 27049.8080 E_long = -31734.1887 Press = 531.4710 +Volume = 10958.3611 SHAKE stats (type/ave/delta) on step 1145000 - 2 0.957046 9.46799e-06 - 2 104.52 0.000777126 ----------------- Step 1145000 ----- CPU = 17475.6617 (sec) ---------------- -TotEng = -3320.5936 KinEng = 631.6484 Temp = 292.6864 -PotEng = -3952.2420 E_bond = 0.4964 E_angle = 1.1338 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.6587 -E_coul = 27105.0108 E_long = -31757.5418 Press = -262.0261 -Volume = 10699.8031 + 2 0.956954 5.20026e-06 + 2 104.52 0.000435727 +---------------- Step 1145000 ----- CPU = 10924.8382 (sec) ---------------- +TotEng = -3300.1152 KinEng = 666.2990 Temp = 308.7424 +PotEng = -3966.4142 E_bond = 1.1731 E_angle = 1.2889 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.4693 +E_coul = 27026.2908 E_long = -31739.6363 Press = 41.7390 +Volume = 11074.6134 SHAKE stats (type/ave/delta) on step 1150000 - 2 0.957007 1.65905e-05 - 2 104.52 0.00153794 ----------------- Step 1150000 ----- CPU = 17536.3114 (sec) ---------------- -TotEng = -3255.0744 KinEng = 662.6071 Temp = 307.0317 -PotEng = -3917.6815 E_bond = 0.0270 E_angle = 1.2839 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.5110 -E_coul = 27109.4744 E_long = -31754.9777 Press = 21.1968 -Volume = 10953.7151 + 2 0.957002 4.17316e-06 + 2 104.52 0.000383266 +---------------- Step 1150000 ----- CPU = 10970.6786 (sec) ---------------- +TotEng = -3291.8984 KinEng = 657.1379 Temp = 304.4975 +PotEng = -3949.0364 E_bond = 0.1914 E_angle = 1.3986 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.2811 +E_coul = 27065.3570 E_long = -31737.2644 Press = -667.5708 +Volume = 11135.8485 SHAKE stats (type/ave/delta) on step 1155000 - 2 0.957029 6.28745e-06 - 2 104.52 0.000602746 ----------------- Step 1155000 ----- CPU = 17613.0146 (sec) ---------------- -TotEng = -3316.0523 KinEng = 619.1779 Temp = 286.9080 -PotEng = -3935.2302 E_bond = 0.6297 E_angle = 0.8622 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.4663 -E_coul = 27056.1819 E_long = -31756.3703 Press = 732.7570 -Volume = 10801.9268 + 2 0.95699 5.93228e-06 + 2 104.52 0.000430523 +---------------- Step 1155000 ----- CPU = 11019.0452 (sec) ---------------- +TotEng = -3280.6413 KinEng = 647.6729 Temp = 300.1117 +PotEng = -3928.3142 E_bond = 0.3868 E_angle = 4.3604 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.1423 +E_coul = 27084.5841 E_long = -31737.7878 Press = -246.4226 +Volume = 10868.5446 SHAKE stats (type/ave/delta) on step 1160000 - 2 0.956969 1.72188e-05 - 2 104.52 0.000786558 ----------------- Step 1160000 ----- CPU = 17677.5345 (sec) ---------------- -TotEng = -3351.8438 KinEng = 644.3549 Temp = 298.5742 -PotEng = -3996.1987 E_bond = 0.0990 E_angle = 0.4849 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.8804 -E_coul = 27021.3651 E_long = -31758.0281 Press = -575.9954 -Volume = 11140.1113 + 2 0.957016 6.03668e-06 + 2 104.52 0.000542696 +---------------- Step 1160000 ----- CPU = 11066.6152 (sec) ---------------- +TotEng = -3249.9650 KinEng = 657.5601 Temp = 304.6931 +PotEng = -3907.5250 E_bond = 0.1089 E_angle = 1.1880 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.8865 +E_coul = 27096.1758 E_long = -31737.8841 Press = 151.1466 +Volume = 11004.2712 SHAKE stats (type/ave/delta) on step 1165000 - 2 0.957031 5.59817e-06 - 2 104.52 0.000458284 ----------------- Step 1165000 ----- CPU = 17758.8993 (sec) ---------------- -TotEng = -3297.4254 KinEng = 671.9721 Temp = 311.3711 -PotEng = -3969.3975 E_bond = 0.0942 E_angle = 1.1778 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.5009 -E_coul = 26972.3860 E_long = -31754.5564 Press = 1718.6313 -Volume = 10756.0974 + 2 0.956963 6.60872e-06 + 2 104.52 0.000451014 +---------------- Step 1165000 ----- CPU = 11115.3722 (sec) ---------------- +TotEng = -3272.0921 KinEng = 654.6281 Temp = 303.3345 +PotEng = -3926.7201 E_bond = 0.9843 E_angle = 4.0243 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.4613 +E_coul = 27109.8255 E_long = -31738.0156 Press = -653.4151 +Volume = 10932.6713 SHAKE stats (type/ave/delta) on step 1170000 - 2 0.957042 1.24791e-05 - 2 104.52 0.000874564 ----------------- Step 1170000 ----- CPU = 17826.4866 (sec) ---------------- -TotEng = -3252.7668 KinEng = 633.2371 Temp = 293.4226 -PotEng = -3886.0039 E_bond = 0.0583 E_angle = 1.7874 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.5340 -E_coul = 27177.5697 E_long = -31755.9533 Press = -894.4138 -Volume = 11268.4022 + 2 0.956986 5.80098e-06 + 2 104.52 0.000405004 +---------------- Step 1170000 ----- CPU = 11163.6377 (sec) ---------------- +TotEng = -3274.4197 KinEng = 663.9226 Temp = 307.6413 +PotEng = -3938.3423 E_bond = 0.2220 E_angle = 1.3248 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.8312 +E_coul = 27107.5080 E_long = -31737.2282 Press = -955.2742 +Volume = 11085.6621 SHAKE stats (type/ave/delta) on step 1175000 - 2 0.956968 5.96506e-06 - 2 104.52 0.000441192 ----------------- Step 1175000 ----- CPU = 17885.1101 (sec) ---------------- -TotEng = -3356.6759 KinEng = 638.3639 Temp = 295.7981 -PotEng = -3995.0398 E_bond = 1.1524 E_angle = 0.4782 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.5102 -E_coul = 26994.9913 E_long = -31753.1719 Press = 36.5095 -Volume = 10830.2223 + 2 0.956982 1.01851e-05 + 2 104.52 0.000682708 +---------------- Step 1175000 ----- CPU = 11212.5206 (sec) ---------------- +TotEng = -3345.8520 KinEng = 654.4669 Temp = 303.2598 +PotEng = -4000.3190 E_bond = 0.0864 E_angle = 2.0804 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.2086 +E_coul = 27021.8144 E_long = -31740.5088 Press = -1003.0814 +Volume = 10979.4045 SHAKE stats (type/ave/delta) on step 1180000 - 2 0.95699 4.4425e-06 - 2 104.52 0.000378758 ----------------- Step 1180000 ----- CPU = 17964.5085 (sec) ---------------- -TotEng = -3216.2760 KinEng = 665.1279 Temp = 308.1998 -PotEng = -3881.4039 E_bond = 0.1968 E_angle = 2.4721 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.0578 -E_coul = 27145.3824 E_long = -31751.5131 Press = -28.6881 -Volume = 11067.6743 + 2 0.95694 5.48094e-06 + 2 104.52 0.000569811 +---------------- Step 1180000 ----- CPU = 11260.7889 (sec) ---------------- +TotEng = -3309.7615 KinEng = 651.0513 Temp = 301.6771 +PotEng = -3960.8127 E_bond = 0.4957 E_angle = 0.8207 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.2445 +E_coul = 27064.8381 E_long = -31738.2117 Press = -470.7921 +Volume = 10989.5921 SHAKE stats (type/ave/delta) on step 1185000 - 2 0.956949 5.31091e-06 - 2 104.52 0.000443677 ----------------- Step 1185000 ----- CPU = 18045.7880 (sec) ---------------- -TotEng = -3260.8429 KinEng = 627.0952 Temp = 290.5766 -PotEng = -3887.9381 E_bond = 0.5004 E_angle = 0.2851 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 660.9297 -E_coul = 27202.3579 E_long = -31752.0112 Press = -1597.5599 -Volume = 11148.7922 + 2 0.956941 6.88083e-06 + 2 104.52 0.00043724 +---------------- Step 1185000 ----- CPU = 11309.3933 (sec) ---------------- +TotEng = -3307.1944 KinEng = 634.0869 Temp = 293.8163 +PotEng = -3941.2813 E_bond = 0.0365 E_angle = 2.0891 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.2499 +E_coul = 27089.1205 E_long = -31739.7772 Press = -899.3758 +Volume = 11157.8954 SHAKE stats (type/ave/delta) on step 1190000 - 2 0.957001 6.96158e-06 - 2 104.52 0.000796235 ----------------- Step 1190000 ----- CPU = 18106.0068 (sec) ---------------- -TotEng = -3336.3734 KinEng = 630.3569 Temp = 292.0880 -PotEng = -3966.7303 E_bond = 0.3754 E_angle = 1.4974 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.7517 -E_coul = 27049.7844 E_long = -31751.1392 Press = -696.2492 -Volume = 11053.5998 + 2 0.957002 9.49271e-06 + 2 104.52 0.000891995 +---------------- Step 1190000 ----- CPU = 11357.7555 (sec) ---------------- +TotEng = -3276.1521 KinEng = 652.9417 Temp = 302.5530 +PotEng = -3929.0938 E_bond = 0.8785 E_angle = 2.7897 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.7540 +E_coul = 27002.5092 E_long = -31737.0252 Press = 1640.7134 +Volume = 10729.1626 SHAKE stats (type/ave/delta) on step 1195000 - 2 0.957011 7.46919e-06 - 2 104.52 0.000495509 ----------------- Step 1195000 ----- CPU = 18185.9633 (sec) ---------------- -TotEng = -3264.9246 KinEng = 620.9726 Temp = 287.7395 -PotEng = -3885.8972 E_bond = 0.0789 E_angle = 1.1235 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.9573 -E_coul = 27179.4719 E_long = -31751.5287 Press = -465.1133 -Volume = 11080.7586 + 2 0.956995 1.29384e-05 + 2 104.52 0.00066118 +---------------- Step 1195000 ----- CPU = 11406.4190 (sec) ---------------- +TotEng = -3319.8349 KinEng = 631.8329 Temp = 292.7719 +PotEng = -3951.6678 E_bond = 0.1952 E_angle = 1.7831 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.1070 +E_coul = 27082.4010 E_long = -31739.1541 Press = -599.7330 +Volume = 10820.6752 SHAKE stats (type/ave/delta) on step 1200000 - 2 0.957003 8.21219e-06 - 2 104.52 0.000483773 ----------------- Step 1200000 ----- CPU = 18273.2951 (sec) ---------------- -TotEng = -3407.9494 KinEng = 597.5375 Temp = 276.8805 -PotEng = -4005.4870 E_bond = 0.0919 E_angle = 0.5185 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.4448 -E_coul = 27020.5712 E_long = -31759.1134 Press = -191.0277 -Volume = 10718.0959 + 2 0.957011 5.48293e-06 + 2 104.52 0.000559379 +---------------- Step 1200000 ----- CPU = 11454.5018 (sec) ---------------- +TotEng = -3246.8387 KinEng = 664.0449 Temp = 307.6979 +PotEng = -3910.8836 E_bond = 0.8862 E_angle = 2.4013 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.5724 +E_coul = 27138.8269 E_long = -31735.5705 Press = -855.2404 +Volume = 10886.5672 SHAKE stats (type/ave/delta) on step 1205000 - 2 0.956987 6.59369e-06 - 2 104.52 0.000554426 ----------------- Step 1205000 ----- CPU = 18351.1281 (sec) ---------------- -TotEng = -3240.1976 KinEng = 673.2876 Temp = 311.9807 -PotEng = -3913.4852 E_bond = 0.3966 E_angle = 2.1352 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 833.2230 -E_coul = 27004.7406 E_long = -31753.9805 Press = 2579.5975 -Volume = 10801.5902 + 2 0.957018 9.45038e-06 + 2 104.52 0.00056812 +---------------- Step 1205000 ----- CPU = 11501.6768 (sec) ---------------- +TotEng = -3313.2037 KinEng = 637.1189 Temp = 295.2213 +PotEng = -3950.3226 E_bond = 0.4638 E_angle = 5.1559 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.2628 +E_coul = 27008.0541 E_long = -31737.2592 Press = 344.8128 +Volume = 11208.5607 SHAKE stats (type/ave/delta) on step 1210000 - 2 0.956933 1.00898e-05 - 2 104.52 0.000647526 ----------------- Step 1210000 ----- CPU = 18431.1744 (sec) ---------------- -TotEng = -3249.6660 KinEng = 683.5307 Temp = 316.7271 -PotEng = -3933.1968 E_bond = 1.5213 E_angle = 2.1152 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.6221 -E_coul = 27076.7927 E_long = -31754.2480 Press = -126.6806 -Volume = 11029.0081 + 2 0.957018 5.34461e-06 + 2 104.52 0.000654333 +---------------- Step 1210000 ----- CPU = 11549.2417 (sec) ---------------- +TotEng = -3339.6906 KinEng = 627.4790 Temp = 290.7544 +PotEng = -3967.1696 E_bond = 0.5405 E_angle = 2.9424 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.5438 +E_coul = 27041.0136 E_long = -31737.2099 Press = -297.9416 +Volume = 11059.2455 SHAKE stats (type/ave/delta) on step 1215000 - 2 0.956998 1.23432e-05 - 2 104.52 0.000879943 ----------------- Step 1215000 ----- CPU = 18488.8001 (sec) ---------------- -TotEng = -3353.2063 KinEng = 602.4668 Temp = 279.1646 -PotEng = -3955.6731 E_bond = 0.9316 E_angle = 2.0851 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.0385 -E_coul = 27070.2796 E_long = -31753.0079 Press = -938.3396 -Volume = 11172.0333 + 2 0.957 6.08372e-06 + 2 104.52 0.000506682 +---------------- Step 1215000 ----- CPU = 11597.3461 (sec) ---------------- +TotEng = -3286.6485 KinEng = 627.2035 Temp = 290.6268 +PotEng = -3913.8520 E_bond = 0.1675 E_angle = 3.3737 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1498 +E_coul = 27090.2508 E_long = -31735.7937 Press = -96.9829 +Volume = 10997.8293 SHAKE stats (type/ave/delta) on step 1220000 - 2 0.956987 4.57605e-06 - 2 104.52 0.000389575 ----------------- Step 1220000 ----- CPU = 18562.2617 (sec) ---------------- -TotEng = -3298.2266 KinEng = 632.6438 Temp = 293.1476 -PotEng = -3930.8704 E_bond = 1.4122 E_angle = 1.5780 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.8851 -E_coul = 27073.3148 E_long = -31755.0605 Press = 41.8388 -Volume = 10940.3025 + 2 0.957009 1.7927e-05 + 2 104.52 0.00199647 +---------------- Step 1220000 ----- CPU = 11644.9881 (sec) ---------------- +TotEng = -3289.6663 KinEng = 651.4207 Temp = 301.8483 +PotEng = -3941.0870 E_bond = 0.0787 E_angle = 6.7381 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.3181 +E_coul = 27078.6698 E_long = -31736.8918 Press = -273.6904 +Volume = 10868.1573 SHAKE stats (type/ave/delta) on step 1225000 - 2 0.956976 7.82026e-06 - 2 104.52 0.000552707 ----------------- Step 1225000 ----- CPU = 18642.4076 (sec) ---------------- -TotEng = -3329.5779 KinEng = 653.2188 Temp = 302.6815 -PotEng = -3982.7967 E_bond = 0.4127 E_angle = 0.3719 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.6218 -E_coul = 27003.0139 E_long = -31754.2170 Press = 190.0067 -Volume = 10897.5663 + 2 0.957063 1.13324e-05 + 2 104.52 0.00108244 +---------------- Step 1225000 ----- CPU = 11693.5312 (sec) ---------------- +TotEng = -3261.6443 KinEng = 644.3122 Temp = 298.5544 +PotEng = -3905.9565 E_bond = 0.0861 E_angle = 0.5460 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.7028 +E_coul = 27111.3896 E_long = -31735.6811 Press = -299.2590 +Volume = 11099.2593 SHAKE stats (type/ave/delta) on step 1230000 - 2 0.956996 7.62989e-06 - 2 104.52 0.000583377 ----------------- Step 1230000 ----- CPU = 18735.9986 (sec) ---------------- -TotEng = -3253.5566 KinEng = 646.8550 Temp = 299.7326 -PotEng = -3900.4115 E_bond = 0.1383 E_angle = 1.5039 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 664.2343 -E_coul = 27187.4732 E_long = -31753.7613 Press = -1126.9666 -Volume = 10936.5812 + 2 0.957054 1.08964e-05 + 2 104.52 0.000617789 +---------------- Step 1230000 ----- CPU = 11741.6357 (sec) ---------------- +TotEng = -3286.7602 KinEng = 656.8165 Temp = 304.3485 +PotEng = -3943.5768 E_bond = 0.0244 E_angle = 4.8563 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.1138 +E_coul = 27025.1764 E_long = -31733.7478 Press = 331.2460 +Volume = 11024.1902 SHAKE stats (type/ave/delta) on step 1235000 - 2 0.957029 9.13399e-06 - 2 104.52 0.000679658 ----------------- Step 1235000 ----- CPU = 18809.6844 (sec) ---------------- -TotEng = -3331.9974 KinEng = 639.0371 Temp = 296.1101 -PotEng = -3971.0345 E_bond = 0.5216 E_angle = 1.6443 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.7843 -E_coul = 27084.5053 E_long = -31756.4900 Press = -1283.2101 -Volume = 11157.4114 + 2 0.957032 1.09662e-05 + 2 104.52 0.000802951 +---------------- Step 1235000 ----- CPU = 11788.6186 (sec) ---------------- +TotEng = -3317.5221 KinEng = 653.6539 Temp = 302.8831 +PotEng = -3971.1760 E_bond = 0.4405 E_angle = 2.0427 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.7388 +E_coul = 26985.6598 E_long = -31738.0580 Press = 422.5987 +Volume = 11031.7368 SHAKE stats (type/ave/delta) on step 1240000 - 2 0.957058 7.08601e-06 - 2 104.52 0.000443093 ----------------- Step 1240000 ----- CPU = 18888.5578 (sec) ---------------- -TotEng = -3327.7423 KinEng = 663.7326 Temp = 307.5532 -PotEng = -3991.4749 E_bond = 0.3317 E_angle = 1.5457 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.1825 -E_coul = 26965.8394 E_long = -31753.3743 Press = 1264.5509 -Volume = 10654.1693 + 2 0.95697 8.02493e-06 + 2 104.52 0.00060389 +---------------- Step 1240000 ----- CPU = 11835.9731 (sec) ---------------- +TotEng = -3228.7634 KinEng = 658.4874 Temp = 305.1228 +PotEng = -3887.2508 E_bond = 1.1175 E_angle = 1.8414 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.1121 +E_coul = 27125.1810 E_long = -31734.5027 Press = 141.4787 +Volume = 11052.8826 SHAKE stats (type/ave/delta) on step 1245000 - 2 0.957065 4.78823e-06 - 2 104.52 0.00053402 ----------------- Step 1245000 ----- CPU = 18962.0075 (sec) ---------------- -TotEng = -3339.2090 KinEng = 640.3552 Temp = 296.7209 -PotEng = -3979.5642 E_bond = 1.0266 E_angle = 1.1308 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.6426 -E_coul = 27033.5567 E_long = -31755.9209 Press = -404.7698 -Volume = 10988.3259 + 2 0.957058 1.01788e-05 + 2 104.52 0.000835979 +---------------- Step 1245000 ----- CPU = 11884.2758 (sec) ---------------- +TotEng = -3239.9122 KinEng = 656.9254 Temp = 304.3990 +PotEng = -3896.8377 E_bond = 1.3735 E_angle = 1.5269 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.1801 +E_coul = 27127.8592 E_long = -31735.7772 Press = -511.3658 +Volume = 11136.8428 SHAKE stats (type/ave/delta) on step 1250000 - 2 0.957005 5.50998e-06 - 2 104.52 0.000460915 ----------------- Step 1250000 ----- CPU = 19048.4386 (sec) ---------------- -TotEng = -3261.7553 KinEng = 656.0438 Temp = 303.9905 -PotEng = -3917.7991 E_bond = 0.1961 E_angle = 0.4084 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9937 -E_coul = 27102.9689 E_long = -31756.3662 Press = 490.3552 -Volume = 10732.3733 + 2 0.956988 5.79261e-06 + 2 104.52 0.000518531 +---------------- Step 1250000 ----- CPU = 11932.9312 (sec) ---------------- +TotEng = -3287.1074 KinEng = 653.4080 Temp = 302.7691 +PotEng = -3940.5153 E_bond = 0.3738 E_angle = 0.9564 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.0668 +E_coul = 27073.9979 E_long = -31734.9103 Press = -32.9644 +Volume = 10803.7804 SHAKE stats (type/ave/delta) on step 1255000 - 2 0.95699 6.98524e-06 - 2 104.52 0.000558519 ----------------- Step 1255000 ----- CPU = 19135.2748 (sec) ---------------- -TotEng = -3351.1598 KinEng = 635.1857 Temp = 294.3255 -PotEng = -3986.3455 E_bond = 0.1455 E_angle = 0.7381 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.4915 -E_coul = 27043.3013 E_long = -31756.0219 Press = -527.2702 -Volume = 10880.8155 + 2 0.95705 5.59268e-06 + 2 104.52 0.000466059 +---------------- Step 1255000 ----- CPU = 11979.7690 (sec) ---------------- +TotEng = -3283.6270 KinEng = 656.3436 Temp = 304.1294 +PotEng = -3939.9705 E_bond = 0.5153 E_angle = 2.1156 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2654 +E_coul = 27033.5291 E_long = -31739.3959 Press = 313.3581 +Volume = 10927.2470 SHAKE stats (type/ave/delta) on step 1260000 - 2 0.95706 1.11545e-05 - 2 104.52 0.000725988 ----------------- Step 1260000 ----- CPU = 19214.1870 (sec) ---------------- -TotEng = -3238.3160 KinEng = 701.8838 Temp = 325.2313 -PotEng = -3940.1998 E_bond = 0.4500 E_angle = 0.8931 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.4708 -E_coul = 27080.0943 E_long = -31753.1080 Press = 76.0465 -Volume = 10907.3696 + 2 0.956963 6.06932e-06 + 2 104.52 0.00057979 +---------------- Step 1260000 ----- CPU = 12025.2228 (sec) ---------------- +TotEng = -3287.0916 KinEng = 649.2294 Temp = 300.8329 +PotEng = -3936.3210 E_bond = 0.8098 E_angle = 1.3682 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.0445 +E_coul = 27090.5679 E_long = -31737.1114 Press = -487.0132 +Volume = 10982.1288 SHAKE stats (type/ave/delta) on step 1265000 - 2 0.956947 9.63636e-06 - 2 104.52 0.000604336 ----------------- Step 1265000 ----- CPU = 19293.0844 (sec) ---------------- -TotEng = -3323.2330 KinEng = 597.8121 Temp = 277.0077 -PotEng = -3921.0451 E_bond = 0.5035 E_angle = 0.7033 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3113 -E_coul = 27116.0626 E_long = -31755.6256 Press = -161.4859 -Volume = 10993.4023 + 2 0.957027 1.46188e-05 + 2 104.52 0.00179072 +---------------- Step 1265000 ----- CPU = 12071.3466 (sec) ---------------- +TotEng = -3300.4602 KinEng = 662.3333 Temp = 306.9048 +PotEng = -3962.7935 E_bond = 0.0462 E_angle = 1.5924 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.9218 +E_coul = 27032.4045 E_long = -31736.7585 Press = -128.5400 +Volume = 10933.2709 SHAKE stats (type/ave/delta) on step 1270000 - 2 0.957031 8.21312e-06 - 2 104.52 0.000654863 ----------------- Step 1270000 ----- CPU = 19378.5279 (sec) ---------------- -TotEng = -3316.3894 KinEng = 636.2758 Temp = 294.8306 -PotEng = -3952.6653 E_bond = 0.6220 E_angle = 1.6105 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.5467 -E_coul = 27033.7561 E_long = -31755.2006 Press = 603.4634 -Volume = 10724.3446 + 2 0.957026 5.40867e-06 + 2 104.52 0.000436782 +---------------- Step 1270000 ----- CPU = 12116.4083 (sec) ---------------- +TotEng = -3255.9934 KinEng = 645.6657 Temp = 299.1816 +PotEng = -3901.6591 E_bond = 0.0826 E_angle = 1.1587 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8011 +E_coul = 27078.9933 E_long = -31734.6948 Press = 616.7928 +Volume = 10902.2295 SHAKE stats (type/ave/delta) on step 1275000 - 2 0.95701 1.75323e-05 - 2 104.52 0.000923638 ----------------- Step 1275000 ----- CPU = 19442.4367 (sec) ---------------- -TotEng = -3260.5148 KinEng = 671.9736 Temp = 311.3718 -PotEng = -3932.4884 E_bond = 0.2868 E_angle = 0.6839 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.6310 -E_coul = 27130.9832 E_long = -31755.0734 Press = -922.5178 -Volume = 11104.7194 + 2 0.95703 9.83282e-06 + 2 104.52 0.000909242 +---------------- Step 1275000 ----- CPU = 12161.8469 (sec) ---------------- +TotEng = -3286.4893 KinEng = 625.6483 Temp = 289.9062 +PotEng = -3912.1376 E_bond = 0.3598 E_angle = 0.9581 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.6829 +E_coul = 27080.2738 E_long = -31735.4123 Press = -296.1808 +Volume = 11232.0891 SHAKE stats (type/ave/delta) on step 1280000 - 2 0.95694 9.36825e-06 - 2 104.52 0.000884785 ----------------- Step 1280000 ----- CPU = 19522.3500 (sec) ---------------- -TotEng = -3308.7028 KinEng = 656.8870 Temp = 304.3812 -PotEng = -3965.5898 E_bond = 0.1999 E_angle = 1.5935 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.4137 -E_coul = 27093.2139 E_long = -31754.0108 Press = -1133.2948 -Volume = 11025.5805 + 2 0.957007 6.8669e-06 + 2 104.52 0.00054498 +---------------- Step 1280000 ----- CPU = 12210.3944 (sec) ---------------- +TotEng = -3186.7817 KinEng = 673.6082 Temp = 312.1293 +PotEng = -3860.3900 E_bond = 0.1518 E_angle = 0.8917 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.2528 +E_coul = 27165.6153 E_long = -31736.3015 Press = 103.9252 +Volume = 11057.1374 SHAKE stats (type/ave/delta) on step 1285000 - 2 0.957042 5.30086e-06 - 2 104.52 0.000519543 ----------------- Step 1285000 ----- CPU = 19591.1395 (sec) ---------------- -TotEng = -3299.0333 KinEng = 654.3056 Temp = 303.1850 -PotEng = -3953.3389 E_bond = 0.1229 E_angle = 1.3466 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.0785 -E_coul = 27087.4311 E_long = -31753.3181 Press = -876.9755 -Volume = 11166.2898 + 2 0.957024 7.01771e-06 + 2 104.52 0.000412726 +---------------- Step 1285000 ----- CPU = 12258.5571 (sec) ---------------- +TotEng = -3295.6868 KinEng = 649.2271 Temp = 300.8318 +PotEng = -3944.9139 E_bond = 0.5022 E_angle = 0.6982 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.9881 +E_coul = 27059.5065 E_long = -31739.6088 Press = 397.3496 +Volume = 10724.9517 SHAKE stats (type/ave/delta) on step 1290000 - 2 0.957009 9.66136e-06 - 2 104.52 0.00105301 ----------------- Step 1290000 ----- CPU = 19672.2723 (sec) ---------------- -TotEng = -3219.1934 KinEng = 678.3657 Temp = 314.3337 -PotEng = -3897.5591 E_bond = 0.4162 E_angle = 1.2199 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.8906 -E_coul = 27161.6347 E_long = -31751.7204 Press = -293.4389 -Volume = 11003.5521 + 2 0.957013 1.16119e-05 + 2 104.52 0.000653249 +---------------- Step 1290000 ----- CPU = 12306.9580 (sec) ---------------- +TotEng = -3261.1579 KinEng = 684.7024 Temp = 317.2700 +PotEng = -3945.8603 E_bond = 0.2932 E_angle = 1.6049 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.3414 +E_coul = 27010.8780 E_long = -31735.9777 Press = 785.9173 +Volume = 10942.7850 SHAKE stats (type/ave/delta) on step 1295000 - 2 0.957044 1.65216e-05 - 2 104.52 0.00127567 ----------------- Step 1295000 ----- CPU = 19721.6918 (sec) ---------------- -TotEng = -3318.8982 KinEng = 645.3185 Temp = 299.0207 -PotEng = -3964.2166 E_bond = 0.1898 E_angle = 1.5525 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.6830 -E_coul = 27035.6913 E_long = -31755.3333 Press = 296.1350 -Volume = 10987.8638 + 2 0.956995 9.92786e-06 + 2 104.52 0.00082956 +---------------- Step 1295000 ----- CPU = 12355.9782 (sec) ---------------- +TotEng = -3301.5213 KinEng = 635.6052 Temp = 294.5198 +PotEng = -3937.1265 E_bond = 0.2825 E_angle = 1.1781 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.8307 +E_coul = 27030.4522 E_long = -31736.8700 Press = 678.8833 +Volume = 10943.2692 SHAKE stats (type/ave/delta) on step 1300000 - 2 0.957061 1.08888e-05 - 2 104.52 0.000763644 ----------------- Step 1300000 ----- CPU = 19810.0677 (sec) ---------------- -TotEng = -3291.5842 KinEng = 668.2788 Temp = 309.6598 -PotEng = -3959.8629 E_bond = 0.0172 E_angle = 0.6696 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0466 -E_coul = 27074.9677 E_long = -31756.5640 Press = -524.0952 -Volume = 11038.5841 + 2 0.956973 4.6874e-06 + 2 104.52 0.000436941 +---------------- Step 1300000 ----- CPU = 12404.2198 (sec) ---------------- +TotEng = -3312.1278 KinEng = 636.3948 Temp = 294.8857 +PotEng = -3948.5226 E_bond = 0.3675 E_angle = 1.0764 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.9142 +E_coul = 27062.9031 E_long = -31733.7837 Press = -411.1210 +Volume = 11117.9012 SHAKE stats (type/ave/delta) on step 1305000 - 2 0.957009 1.50464e-05 - 2 104.52 0.00145147 ----------------- Step 1305000 ----- CPU = 19885.2385 (sec) ---------------- -TotEng = -3290.4713 KinEng = 668.2814 Temp = 309.6610 -PotEng = -3958.7527 E_bond = 0.1041 E_angle = 0.8685 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.6943 -E_coul = 27017.7996 E_long = -31755.2192 Press = 968.7499 -Volume = 10719.2296 + 2 0.956991 4.92693e-06 + 2 104.52 0.000348076 +---------------- Step 1305000 ----- CPU = 12452.1767 (sec) ---------------- +TotEng = -3203.6965 KinEng = 664.9648 Temp = 308.1242 +PotEng = -3868.6613 E_bond = 0.0981 E_angle = 3.0435 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8332 +E_coul = 27116.6250 E_long = -31735.2611 Press = 944.9614 +Volume = 10939.3429 SHAKE stats (type/ave/delta) on step 1310000 - 2 0.95697 1.19517e-05 - 2 104.52 0.000780931 ----------------- Step 1310000 ----- CPU = 19970.7853 (sec) ---------------- -TotEng = -3286.6720 KinEng = 617.9685 Temp = 286.3475 -PotEng = -3904.6404 E_bond = 0.5159 E_angle = 1.1439 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.6695 -E_coul = 27108.4226 E_long = -31753.3922 Press = 368.7203 -Volume = 10929.7063 + 2 0.956953 6.42255e-06 + 2 104.52 0.000533813 +---------------- Step 1310000 ----- CPU = 12500.6247 (sec) ---------------- +TotEng = -3304.5931 KinEng = 633.1924 Temp = 293.4018 +PotEng = -3937.7854 E_bond = 0.1435 E_angle = 1.6302 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.8819 +E_coul = 27114.5940 E_long = -31738.0350 Press = -1067.7026 +Volume = 10938.2340 SHAKE stats (type/ave/delta) on step 1315000 - 2 0.957037 6.66116e-06 - 2 104.52 0.00046904 ----------------- Step 1315000 ----- CPU = 20059.4936 (sec) ---------------- -TotEng = -3304.0291 KinEng = 657.8211 Temp = 304.8140 -PotEng = -3961.8502 E_bond = 0.3217 E_angle = 1.8142 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.9527 -E_coul = 27011.0060 E_long = -31753.9449 Press = 388.6480 -Volume = 11090.0446 + 2 0.956971 6.79866e-06 + 2 104.52 0.000572809 +---------------- Step 1315000 ----- CPU = 12549.3834 (sec) ---------------- +TotEng = -3304.0968 KinEng = 638.4136 Temp = 295.8212 +PotEng = -3942.5104 E_bond = 0.3159 E_angle = 2.0314 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.2343 +E_coul = 27067.5424 E_long = -31738.6343 Press = -70.0525 +Volume = 10725.1472 SHAKE stats (type/ave/delta) on step 1320000 - 2 0.957022 5.24744e-06 - 2 104.52 0.000425063 ----------------- Step 1320000 ----- CPU = 20128.2399 (sec) ---------------- -TotEng = -3319.7311 KinEng = 638.8894 Temp = 296.0416 -PotEng = -3958.6205 E_bond = 0.3966 E_angle = 2.3494 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.1194 -E_coul = 27063.1089 E_long = -31751.5947 Press = -895.0564 -Volume = 11272.1172 + 2 0.957051 4.69868e-06 + 2 104.52 0.000373764 +---------------- Step 1320000 ----- CPU = 12597.7829 (sec) ---------------- +TotEng = -3233.7934 KinEng = 666.5595 Temp = 308.8631 +PotEng = -3900.3529 E_bond = 0.1270 E_angle = 1.6654 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7367 +E_coul = 27088.4849 E_long = -31733.3669 Press = 581.7822 +Volume = 10880.1362 SHAKE stats (type/ave/delta) on step 1325000 - 2 0.956993 6.28282e-06 - 2 104.52 0.000492955 ----------------- Step 1325000 ----- CPU = 20194.1971 (sec) ---------------- -TotEng = -3235.7489 KinEng = 631.9993 Temp = 292.8490 -PotEng = -3867.7481 E_bond = 0.3749 E_angle = 1.7906 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.7900 -E_coul = 27187.4343 E_long = -31754.1381 Press = -429.5858 -Volume = 11289.7035 + 2 0.956938 5.92419e-06 + 2 104.52 0.000416431 +---------------- Step 1325000 ----- CPU = 12646.8063 (sec) ---------------- +TotEng = -3290.8275 KinEng = 661.3857 Temp = 306.4657 +PotEng = -3952.2133 E_bond = 0.0714 E_angle = 2.5742 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3277 +E_coul = 27049.1480 E_long = -31735.3345 Press = -507.0047 +Volume = 11141.2945 SHAKE stats (type/ave/delta) on step 1330000 - 2 0.957016 8.57828e-06 - 2 104.52 0.000848767 ----------------- Step 1330000 ----- CPU = 20282.7217 (sec) ---------------- -TotEng = -3293.3882 KinEng = 641.4460 Temp = 297.2263 -PotEng = -3934.8343 E_bond = 0.4891 E_angle = 2.5970 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.0542 -E_coul = 27027.8523 E_long = -31755.8268 Press = 915.4918 -Volume = 11068.9075 + 2 0.957057 7.78262e-06 + 2 104.52 0.00069289 +---------------- Step 1330000 ----- CPU = 12694.8688 (sec) ---------------- +TotEng = -3290.8977 KinEng = 650.0659 Temp = 301.2205 +PotEng = -3940.9637 E_bond = 0.4070 E_angle = 1.2804 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6176 +E_coul = 27063.5953 E_long = -31739.8640 Press = -122.5377 +Volume = 11148.0452 SHAKE stats (type/ave/delta) on step 1335000 - 2 0.957038 7.11791e-06 - 2 104.52 0.000505601 ----------------- Step 1335000 ----- CPU = 20379.5489 (sec) ---------------- -TotEng = -3296.3729 KinEng = 688.1729 Temp = 318.8781 -PotEng = -3984.5459 E_bond = 1.4428 E_angle = 0.6803 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.9856 -E_coul = 26986.0591 E_long = -31757.7137 Press = 464.0345 -Volume = 10801.8815 + 2 0.956978 5.74875e-06 + 2 104.52 0.00054468 +---------------- Step 1335000 ----- CPU = 12742.9059 (sec) ---------------- +TotEng = -3299.6396 KinEng = 622.6136 Temp = 288.4999 +PotEng = -3922.2532 E_bond = 1.9563 E_angle = 0.9005 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.7451 +E_coul = 27093.3741 E_long = -31739.2291 Press = -459.5349 +Volume = 11263.4825 SHAKE stats (type/ave/delta) on step 1340000 - 2 0.957005 5.53234e-06 - 2 104.52 0.000493788 ----------------- Step 1340000 ----- CPU = 20460.9712 (sec) ---------------- -TotEng = -3305.0708 KinEng = 645.4547 Temp = 299.0838 -PotEng = -3950.5255 E_bond = 0.1656 E_angle = 0.8413 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.7567 -E_coul = 27068.9575 E_long = -31754.2466 Press = 50.4153 -Volume = 11024.3821 + 2 0.957025 8.93664e-06 + 2 104.52 0.000726453 +---------------- Step 1340000 ----- CPU = 12791.5116 (sec) ---------------- +TotEng = -3250.4197 KinEng = 688.3515 Temp = 318.9609 +PotEng = -3938.7712 E_bond = 0.4072 E_angle = 2.5800 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.9783 +E_coul = 27108.7110 E_long = -31738.4477 Press = -1363.7471 +Volume = 11256.3313 SHAKE stats (type/ave/delta) on step 1345000 - 2 0.957006 5.31372e-06 - 2 104.52 0.000373056 ----------------- Step 1345000 ----- CPU = 20542.7981 (sec) ---------------- -TotEng = -3315.9104 KinEng = 641.9061 Temp = 297.4395 -PotEng = -3957.8165 E_bond = 0.0898 E_angle = 1.3459 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.5360 -E_coul = 27055.7790 E_long = -31752.5671 Press = -227.1799 -Volume = 11133.1074 + 2 0.957012 6.19211e-06 + 2 104.52 0.000440176 +---------------- Step 1345000 ----- CPU = 12839.6361 (sec) ---------------- +TotEng = -3332.4424 KinEng = 652.6190 Temp = 302.4035 +PotEng = -3985.0615 E_bond = 0.4603 E_angle = 2.0298 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.8998 +E_coul = 26981.8181 E_long = -31736.2693 Press = 402.7150 +Volume = 10722.9487 SHAKE stats (type/ave/delta) on step 1350000 - 2 0.956992 8.7239e-06 - 2 104.52 0.000782443 ----------------- Step 1350000 ----- CPU = 20614.3959 (sec) ---------------- -TotEng = -3348.4747 KinEng = 639.6404 Temp = 296.3896 -PotEng = -3988.1151 E_bond = 0.5933 E_angle = 2.1189 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7337 -E_coul = 27014.3470 E_long = -31754.9080 Press = -121.9562 -Volume = 10942.8586 + 2 0.957001 5.8236e-06 + 2 104.52 0.000570457 +---------------- Step 1350000 ----- CPU = 12888.1129 (sec) ---------------- +TotEng = -3368.3559 KinEng = 654.5327 Temp = 303.2903 +PotEng = -4022.8886 E_bond = 0.1210 E_angle = 0.7363 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.6452 +E_coul = 26932.6940 E_long = -31739.0851 Press = 401.5467 +Volume = 10814.6954 SHAKE stats (type/ave/delta) on step 1355000 - 2 0.956989 5.58101e-06 - 2 104.52 0.000488496 ----------------- Step 1355000 ----- CPU = 20699.8222 (sec) ---------------- -TotEng = -3338.2670 KinEng = 625.1111 Temp = 289.6572 -PotEng = -3963.3781 E_bond = 0.4736 E_angle = 2.4057 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.7516 -E_coul = 27015.4001 E_long = -31752.4090 Press = 210.8906 -Volume = 10987.1266 + 2 0.956981 5.96231e-06 + 2 104.52 0.000477959 +---------------- Step 1355000 ----- CPU = 12936.7819 (sec) ---------------- +TotEng = -3318.4703 KinEng = 641.1855 Temp = 297.1056 +PotEng = -3959.6559 E_bond = 0.2376 E_angle = 1.4398 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6849 +E_coul = 27046.9763 E_long = -31739.9945 Press = -70.6587 +Volume = 10840.4073 SHAKE stats (type/ave/delta) on step 1360000 - 2 0.956973 6.43221e-06 - 2 104.52 0.000415847 ----------------- Step 1360000 ----- CPU = 20769.9804 (sec) ---------------- -TotEng = -3337.5568 KinEng = 649.9425 Temp = 301.1633 -PotEng = -3987.4993 E_bond = 1.5972 E_angle = 3.0874 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.0165 -E_coul = 27014.7450 E_long = -31756.9454 Press = -147.9478 -Volume = 11005.6379 + 2 0.957014 4.88977e-06 + 2 104.52 0.000490157 +---------------- Step 1360000 ----- CPU = 12984.4350 (sec) ---------------- +TotEng = -3349.3212 KinEng = 653.6632 Temp = 302.8874 +PotEng = -4002.9844 E_bond = 0.1249 E_angle = 1.0150 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.1816 +E_coul = 27018.1020 E_long = -31735.4078 Press = -1124.7608 +Volume = 11000.7866 SHAKE stats (type/ave/delta) on step 1365000 - 2 0.956978 6.2284e-06 - 2 104.52 0.000609831 ----------------- Step 1365000 ----- CPU = 20855.9647 (sec) ---------------- -TotEng = -3292.6780 KinEng = 681.7546 Temp = 315.9041 -PotEng = -3974.4326 E_bond = 2.0712 E_angle = 1.0243 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.0958 -E_coul = 26999.5843 E_long = -31754.2082 Press = 1011.8144 -Volume = 10771.2427 + 2 0.95697 7.64255e-06 + 2 104.52 0.000478675 +---------------- Step 1365000 ----- CPU = 13032.3100 (sec) ---------------- +TotEng = -3307.1284 KinEng = 620.5934 Temp = 287.5638 +PotEng = -3927.7218 E_bond = 0.4276 E_angle = 0.5276 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3289 +E_coul = 27083.7648 E_long = -31734.7707 Press = -17.4480 +Volume = 10929.4034 SHAKE stats (type/ave/delta) on step 1370000 - 2 0.956992 9.8289e-06 - 2 104.52 0.000615702 ----------------- Step 1370000 ----- CPU = 20934.5705 (sec) ---------------- -TotEng = -3302.5821 KinEng = 626.4992 Temp = 290.3004 -PotEng = -3929.0813 E_bond = 0.2064 E_angle = 3.9737 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.5971 -E_coul = 27068.2707 E_long = -31756.1292 Press = 623.7183 -Volume = 10926.4614 + 2 0.957042 5.41851e-06 + 2 104.52 0.000533204 +---------------- Step 1370000 ----- CPU = 13079.7775 (sec) ---------------- +TotEng = -3309.4477 KinEng = 658.7214 Temp = 305.2312 +PotEng = -3968.1691 E_bond = 0.3233 E_angle = 1.8518 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.1102 +E_coul = 26975.3479 E_long = -31738.8024 Press = 848.6397 +Volume = 11032.9057 SHAKE stats (type/ave/delta) on step 1375000 - 2 0.957038 5.11262e-06 - 2 104.52 0.00055952 ----------------- Step 1375000 ----- CPU = 21023.0178 (sec) ---------------- -TotEng = -3324.6149 KinEng = 666.5801 Temp = 308.8727 -PotEng = -3991.1950 E_bond = 0.4685 E_angle = 3.9966 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1790 -E_coul = 27005.3620 E_long = -31754.2012 Press = -69.2651 -Volume = 10956.7564 + 2 0.956989 7.11901e-06 + 2 104.52 0.000499433 +---------------- Step 1375000 ----- CPU = 13127.2863 (sec) ---------------- +TotEng = -3344.4045 KinEng = 632.2360 Temp = 292.9587 +PotEng = -3976.6406 E_bond = 0.2109 E_angle = 1.2120 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.6334 +E_coul = 27019.9048 E_long = -31738.6016 Press = -82.3428 +Volume = 10846.9960 SHAKE stats (type/ave/delta) on step 1380000 - 2 0.95699 7.39479e-06 - 2 104.52 0.000736214 ----------------- Step 1380000 ----- CPU = 21088.1912 (sec) ---------------- -TotEng = -3280.8406 KinEng = 675.8348 Temp = 313.1610 -PotEng = -3956.6753 E_bond = 0.6437 E_angle = 1.2730 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.6481 -E_coul = 27043.5746 E_long = -31752.8148 Press = 6.0108 -Volume = 11075.9009 + 2 0.956968 4.38697e-06 + 2 104.52 0.000458355 +---------------- Step 1380000 ----- CPU = 13172.2314 (sec) ---------------- +TotEng = -3296.4793 KinEng = 657.6559 Temp = 304.7375 +PotEng = -3954.1352 E_bond = 0.1577 E_angle = 1.3685 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.9400 +E_coul = 26984.6966 E_long = -31738.2980 Press = 953.6416 +Volume = 11018.1428 SHAKE stats (type/ave/delta) on step 1385000 - 2 0.957013 5.09841e-06 - 2 104.52 0.000417195 ----------------- Step 1385000 ----- CPU = 21168.1037 (sec) ---------------- -TotEng = -3256.8729 KinEng = 652.0513 Temp = 302.1405 -PotEng = -3908.9242 E_bond = 1.4912 E_angle = 1.5023 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.1036 -E_coul = 27118.0927 E_long = -31756.1140 Press = -94.9945 -Volume = 11030.4126 + 2 0.957003 9.66672e-06 + 2 104.52 0.000478762 +---------------- Step 1385000 ----- CPU = 13217.1854 (sec) ---------------- +TotEng = -3218.5456 KinEng = 656.9172 Temp = 304.3952 +PotEng = -3875.4629 E_bond = 0.1572 E_angle = 1.1254 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2636 +E_coul = 27168.5572 E_long = -31735.5662 Press = -96.4439 +Volume = 10812.3981 SHAKE stats (type/ave/delta) on step 1390000 - 2 0.957027 4.99921e-06 - 2 104.52 0.000367656 ----------------- Step 1390000 ----- CPU = 21252.7054 (sec) ---------------- -TotEng = -3311.8272 KinEng = 670.0777 Temp = 310.4934 -PotEng = -3981.9049 E_bond = 0.2277 E_angle = 0.3588 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.5666 -E_coul = 27078.9123 E_long = -31750.9704 Press = -1477.6819 -Volume = 11101.1676 + 2 0.957002 5.43526e-06 + 2 104.52 0.000390601 +---------------- Step 1390000 ----- CPU = 13262.2153 (sec) ---------------- +TotEng = -3313.1534 KinEng = 633.5667 Temp = 293.5753 +PotEng = -3946.7201 E_bond = 0.1850 E_angle = 0.5479 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9859 +E_coul = 27061.1065 E_long = -31737.5454 Press = -633.9647 +Volume = 11205.8296 SHAKE stats (type/ave/delta) on step 1395000 - 2 0.95701 1.86116e-05 - 2 104.52 0.0013889 ----------------- Step 1395000 ----- CPU = 21322.8661 (sec) ---------------- -TotEng = -3310.0037 KinEng = 648.7101 Temp = 300.5923 -PotEng = -3958.7139 E_bond = 1.4034 E_angle = 1.2211 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.2064 -E_coul = 27040.7273 E_long = -31756.2720 Press = 567.4171 -Volume = 10573.3032 + 2 0.957025 7.50791e-06 + 2 104.52 0.000713995 +---------------- Step 1395000 ----- CPU = 13307.5238 (sec) ---------------- +TotEng = -3311.3395 KinEng = 634.6066 Temp = 294.0571 +PotEng = -3945.9461 E_bond = 0.1681 E_angle = 0.5869 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.5119 +E_coul = 27024.4968 E_long = -31735.7096 Press = 258.4176 +Volume = 11045.7264 SHAKE stats (type/ave/delta) on step 1400000 - 2 0.957044 5.52344e-06 - 2 104.52 0.000541324 ----------------- Step 1400000 ----- CPU = 21381.1227 (sec) ---------------- -TotEng = -3308.0695 KinEng = 656.0068 Temp = 303.9733 -PotEng = -3964.0763 E_bond = 0.6848 E_angle = 1.8054 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.5517 -E_coul = 27018.4788 E_long = -31756.5970 Press = 858.2829 -Volume = 10772.6192 + 2 0.957018 9.77279e-06 + 2 104.52 0.000636464 +---------------- Step 1400000 ----- CPU = 13352.0606 (sec) ---------------- +TotEng = -3302.7137 KinEng = 667.4411 Temp = 309.2716 +PotEng = -3970.1549 E_bond = 0.2731 E_angle = 0.8342 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.6410 +E_coul = 27006.0100 E_long = -31736.9131 Press = 80.7653 +Volume = 11041.9762 SHAKE stats (type/ave/delta) on step 1405000 - 2 0.956992 1.29523e-05 - 2 104.52 0.00171102 ----------------- Step 1405000 ----- CPU = 21457.2338 (sec) ---------------- -TotEng = -3265.7866 KinEng = 680.7157 Temp = 315.4227 -PotEng = -3946.5024 E_bond = 0.0925 E_angle = 1.6211 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.3059 -E_coul = 27065.3652 E_long = -31754.8871 Press = 87.7715 -Volume = 10895.1386 + 2 0.957005 4.85648e-06 + 2 104.52 0.000418995 +---------------- Step 1405000 ----- CPU = 13398.5636 (sec) ---------------- +TotEng = -3292.1924 KinEng = 661.0606 Temp = 306.3151 +PotEng = -3953.2530 E_bond = 0.1968 E_angle = 0.6300 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6002 +E_coul = 27064.6739 E_long = -31737.3539 Press = -682.4913 +Volume = 11281.7489 SHAKE stats (type/ave/delta) on step 1410000 - 2 0.956959 1.61611e-05 - 2 104.52 0.00104171 ----------------- Step 1410000 ----- CPU = 21529.2429 (sec) ---------------- -TotEng = -3286.6296 KinEng = 605.7618 Temp = 280.6914 -PotEng = -3892.3914 E_bond = 1.4074 E_angle = 0.9334 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1582 -E_coul = 27130.1503 E_long = -31753.0407 Press = -248.4827 -Volume = 11122.4455 + 2 0.956992 1.14012e-05 + 2 104.52 0.000740056 +---------------- Step 1410000 ----- CPU = 13445.5554 (sec) ---------------- +TotEng = -3233.2021 KinEng = 658.4274 Temp = 305.0949 +PotEng = -3891.6294 E_bond = 0.8599 E_angle = 1.1473 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 651.6595 +E_coul = 27191.9812 E_long = -31737.2773 Press = -1061.4164 +Volume = 11039.2891 SHAKE stats (type/ave/delta) on step 1415000 - 2 0.956962 9.67178e-06 - 2 104.52 0.000560617 ----------------- Step 1415000 ----- CPU = 21600.6497 (sec) ---------------- -TotEng = -3268.4502 KinEng = 650.8452 Temp = 301.5816 -PotEng = -3919.2953 E_bond = 1.2752 E_angle = 0.8939 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.2935 -E_coul = 27074.8075 E_long = -31753.5656 Press = 678.4507 -Volume = 11037.4099 + 2 0.957047 5.36912e-06 + 2 104.52 0.000483205 +---------------- Step 1415000 ----- CPU = 13493.3521 (sec) ---------------- +TotEng = -3313.6756 KinEng = 650.3953 Temp = 301.3731 +PotEng = -3964.0709 E_bond = 0.3633 E_angle = 0.8596 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.6524 +E_coul = 27045.3041 E_long = -31739.2503 Press = -331.8779 +Volume = 11030.3637 SHAKE stats (type/ave/delta) on step 1420000 - 2 0.956964 9.01472e-06 - 2 104.52 0.000528824 ----------------- Step 1420000 ----- CPU = 21671.4716 (sec) ---------------- -TotEng = -3265.0428 KinEng = 644.4780 Temp = 298.6312 -PotEng = -3909.5208 E_bond = 1.1018 E_angle = 1.7776 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.9316 -E_coul = 27085.8644 E_long = -31753.1963 Press = 577.1056 -Volume = 10898.9469 + 2 0.957015 5.63142e-06 + 2 104.52 0.000473091 +---------------- Step 1420000 ----- CPU = 13541.6223 (sec) ---------------- +TotEng = -3326.6484 KinEng = 636.0661 Temp = 294.7334 +PotEng = -3962.7144 E_bond = 0.2477 E_angle = 0.3668 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.4679 +E_coul = 26964.1630 E_long = -31735.9598 Press = 1066.6678 +Volume = 10908.9714 SHAKE stats (type/ave/delta) on step 1425000 - 2 0.956978 8.02944e-06 - 2 104.52 0.000756432 ----------------- Step 1425000 ----- CPU = 21743.1919 (sec) ---------------- -TotEng = -3261.2158 KinEng = 652.3683 Temp = 302.2873 -PotEng = -3913.5841 E_bond = 0.4789 E_angle = 0.9522 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.0895 -E_coul = 27156.2981 E_long = -31751.4028 Press = -1157.3812 -Volume = 11185.4957 + 2 0.957003 9.15187e-06 + 2 104.52 0.000690114 +---------------- Step 1425000 ----- CPU = 13590.0504 (sec) ---------------- +TotEng = -3303.6217 KinEng = 623.1803 Temp = 288.7625 +PotEng = -3926.8020 E_bond = 0.0742 E_angle = 0.9278 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8917 +E_coul = 27048.6325 E_long = -31735.3281 Press = 361.0007 +Volume = 11009.6731 SHAKE stats (type/ave/delta) on step 1430000 - 2 0.95702 9.41022e-06 - 2 104.52 0.000637517 ----------------- Step 1430000 ----- CPU = 21821.6488 (sec) ---------------- -TotEng = -3299.0400 KinEng = 638.8119 Temp = 296.0058 -PotEng = -3937.8520 E_bond = 0.3273 E_angle = 0.5644 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4626 -E_coul = 27067.6247 E_long = -31758.8309 Press = 408.5648 -Volume = 10994.6554 + 2 0.956994 1.66992e-05 + 2 104.52 0.00151708 +---------------- Step 1430000 ----- CPU = 13638.9314 (sec) ---------------- +TotEng = -3238.9994 KinEng = 652.6628 Temp = 302.4238 +PotEng = -3891.6622 E_bond = 0.0588 E_angle = 0.8187 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.8114 +E_coul = 27121.8820 E_long = -31734.2331 Press = 165.1523 +Volume = 10940.1839 SHAKE stats (type/ave/delta) on step 1435000 - 2 0.957004 1.0978e-05 - 2 104.52 0.000678426 ----------------- Step 1435000 ----- CPU = 21909.0370 (sec) ---------------- -TotEng = -3281.9345 KinEng = 658.5416 Temp = 305.1479 -PotEng = -3940.4760 E_bond = 0.5321 E_angle = 0.8930 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.2585 -E_coul = 27088.2358 E_long = -31756.3954 Press = -389.6955 -Volume = 11025.5934 + 2 0.956991 5.23626e-06 + 2 104.52 0.000453108 +---------------- Step 1435000 ----- CPU = 13688.0529 (sec) ---------------- +TotEng = -3250.2357 KinEng = 658.5306 Temp = 305.1428 +PotEng = -3908.7664 E_bond = 0.5187 E_angle = 0.4490 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.6453 +E_coul = 27119.6614 E_long = -31739.0407 Press = -306.7791 +Volume = 11001.2438 SHAKE stats (type/ave/delta) on step 1440000 - 2 0.956965 5.24168e-06 - 2 104.52 0.000420114 ----------------- Step 1440000 ----- CPU = 21984.1909 (sec) ---------------- -TotEng = -3268.7741 KinEng = 662.6549 Temp = 307.0538 -PotEng = -3931.4290 E_bond = 0.0638 E_angle = 1.0056 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.3673 -E_coul = 27049.2756 E_long = -31753.1414 Press = 1164.7258 -Volume = 10768.3676 + 2 0.956978 1.30459e-05 + 2 104.52 0.000946905 +---------------- Step 1440000 ----- CPU = 13736.7194 (sec) ---------------- +TotEng = -3281.3915 KinEng = 675.5688 Temp = 313.0378 +PotEng = -3956.9603 E_bond = 0.0845 E_angle = 1.1540 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.6577 +E_coul = 27053.2852 E_long = -31737.1418 Press = -4.2625 +Volume = 10879.2632 SHAKE stats (type/ave/delta) on step 1445000 - 2 0.956998 4.7187e-06 - 2 104.52 0.000375504 ----------------- Step 1445000 ----- CPU = 22065.0656 (sec) ---------------- -TotEng = -3262.6685 KinEng = 665.7773 Temp = 308.5007 -PotEng = -3928.4458 E_bond = 0.1096 E_angle = 1.1820 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7135 -E_coul = 27109.1159 E_long = -31755.5668 Press = -70.3937 -Volume = 10921.9228 + 2 0.956977 8.38314e-06 + 2 104.52 0.000620907 +---------------- Step 1445000 ----- CPU = 13786.1259 (sec) ---------------- +TotEng = -3344.5059 KinEng = 657.4369 Temp = 304.6360 +PotEng = -4001.9427 E_bond = 0.2696 E_angle = 0.8423 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.6231 +E_coul = 26952.1485 E_long = -31735.8263 Press = 497.0324 +Volume = 10884.0260 SHAKE stats (type/ave/delta) on step 1450000 - 2 0.95701 5.27998e-06 - 2 104.52 0.000422518 ----------------- Step 1450000 ----- CPU = 22137.2481 (sec) ---------------- -TotEng = -3326.0673 KinEng = 622.1171 Temp = 288.2699 -PotEng = -3948.1843 E_bond = 0.6193 E_angle = 0.9881 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.9251 -E_coul = 27029.6770 E_long = -31754.3938 Press = 872.6034 -Volume = 11034.7807 + 2 0.956978 1.56448e-05 + 2 104.52 0.00165559 +---------------- Step 1450000 ----- CPU = 13835.1056 (sec) ---------------- +TotEng = -3262.0858 KinEng = 659.0849 Temp = 305.3996 +PotEng = -3921.1707 E_bond = 0.4343 E_angle = 0.5333 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3453 +E_coul = 27068.6977 E_long = -31735.1813 Press = 140.6861 +Volume = 11107.8722 SHAKE stats (type/ave/delta) on step 1455000 - 2 0.957012 5.6901e-06 - 2 104.52 0.000439984 ----------------- Step 1455000 ----- CPU = 22203.5655 (sec) ---------------- -TotEng = -3292.7015 KinEng = 681.0847 Temp = 315.5936 -PotEng = -3973.7862 E_bond = 0.8228 E_angle = 1.2691 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.0131 -E_coul = 27052.1145 E_long = -31753.0057 Press = -362.5164 -Volume = 10926.7470 + 2 0.956954 7.56904e-06 + 2 104.52 0.000430862 +---------------- Step 1455000 ----- CPU = 13883.5079 (sec) ---------------- +TotEng = -3244.4078 KinEng = 657.8620 Temp = 304.8330 +PotEng = -3902.2699 E_bond = 0.2706 E_angle = 2.2282 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.2970 +E_coul = 27098.5763 E_long = -31737.6420 Press = 308.4406 +Volume = 10934.3812 SHAKE stats (type/ave/delta) on step 1460000 - 2 0.957083 7.24041e-06 - 2 104.52 0.000616276 ----------------- Step 1460000 ----- CPU = 22269.9820 (sec) ---------------- -TotEng = -3272.2260 KinEng = 634.9521 Temp = 294.2172 -PotEng = -3907.1780 E_bond = 0.2219 E_angle = 1.5503 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.7960 -E_coul = 27124.3712 E_long = -31755.1174 Press = 58.8402 -Volume = 10914.1551 + 2 0.957067 6.95348e-06 + 2 104.52 0.000449485 +---------------- Step 1460000 ----- CPU = 13931.6727 (sec) ---------------- +TotEng = -3276.5457 KinEng = 664.9279 Temp = 308.1071 +PotEng = -3941.4736 E_bond = 1.7731 E_angle = 2.5560 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.6263 +E_coul = 26979.7734 E_long = -31736.2024 Press = 839.2719 +Volume = 11140.1905 SHAKE stats (type/ave/delta) on step 1465000 - 2 0.957016 1.08047e-05 - 2 104.52 0.000858727 ----------------- Step 1465000 ----- CPU = 22340.8573 (sec) ---------------- -TotEng = -3292.7563 KinEng = 637.8382 Temp = 295.5546 -PotEng = -3930.5945 E_bond = 0.5471 E_angle = 3.5609 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4176 -E_coul = 27053.4528 E_long = -31753.5729 Press = 881.9631 -Volume = 10824.6407 + 2 0.956944 8.66511e-06 + 2 104.52 0.000789584 +---------------- Step 1465000 ----- CPU = 13979.6560 (sec) ---------------- +TotEng = -3276.8810 KinEng = 678.4614 Temp = 314.3781 +PotEng = -3955.3424 E_bond = 0.8181 E_angle = 2.3730 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.0840 +E_coul = 27061.3906 E_long = -31736.0081 Press = -363.7728 +Volume = 10926.1715 SHAKE stats (type/ave/delta) on step 1470000 - 2 0.956936 1.13178e-05 - 2 104.52 0.000687669 ----------------- Step 1470000 ----- CPU = 22404.9741 (sec) ---------------- -TotEng = -3355.4786 KinEng = 601.5023 Temp = 278.7176 -PotEng = -3956.9809 E_bond = 0.1793 E_angle = 2.9031 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.9041 -E_coul = 27021.2396 E_long = -31754.2069 Press = 985.5057 -Volume = 10652.0673 + 2 0.956962 8.08353e-06 + 2 104.52 0.000529044 +---------------- Step 1470000 ----- CPU = 14027.9788 (sec) ---------------- +TotEng = -3355.4384 KinEng = 623.6510 Temp = 288.9806 +PotEng = -3979.0894 E_bond = 0.0715 E_angle = 1.5256 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.7624 +E_coul = 26980.9738 E_long = -31737.4227 Press = 1001.0570 +Volume = 10622.5121 SHAKE stats (type/ave/delta) on step 1475000 - 2 0.956981 6.44874e-06 - 2 104.52 0.000542146 ----------------- Step 1475000 ----- CPU = 22470.5030 (sec) ---------------- -TotEng = -3306.3756 KinEng = 658.3451 Temp = 305.0568 -PotEng = -3964.7207 E_bond = 0.8303 E_angle = 0.4605 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.4853 -E_coul = 27032.6878 E_long = -31756.1847 Press = 586.3108 -Volume = 10817.9962 + 2 0.957063 6.53615e-06 + 2 104.52 0.000428598 +---------------- Step 1475000 ----- CPU = 14076.2820 (sec) ---------------- +TotEng = -3290.1415 KinEng = 634.6356 Temp = 294.0706 +PotEng = -3924.7771 E_bond = 0.3768 E_angle = 0.9459 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.8138 +E_coul = 27065.5858 E_long = -31736.4995 Press = -98.4177 +Volume = 11167.8904 SHAKE stats (type/ave/delta) on step 1480000 - 2 0.956965 5.68114e-06 - 2 104.52 0.00054818 ----------------- Step 1480000 ----- CPU = 22548.9160 (sec) ---------------- -TotEng = -3207.2700 KinEng = 642.1573 Temp = 297.5559 -PotEng = -3849.4273 E_bond = 0.2293 E_angle = 1.4907 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.6149 -E_coul = 27182.7937 E_long = -31753.5559 Press = 475.4266 -Volume = 10992.3109 + 2 0.957047 6.04613e-06 + 2 104.52 0.00049924 +---------------- Step 1480000 ----- CPU = 14124.9657 (sec) ---------------- +TotEng = -3354.7501 KinEng = 617.5678 Temp = 286.1619 +PotEng = -3972.3180 E_bond = 1.3282 E_angle = 1.2778 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4366 +E_coul = 27018.8571 E_long = -31737.2177 Press = -288.6305 +Volume = 11089.4850 SHAKE stats (type/ave/delta) on step 1485000 - 2 0.957075 5.10077e-06 - 2 104.52 0.000421445 ----------------- Step 1485000 ----- CPU = 22605.9144 (sec) ---------------- -TotEng = -3280.9348 KinEng = 672.0060 Temp = 311.3868 -PotEng = -3952.9408 E_bond = 0.3485 E_angle = 0.4376 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8896 -E_coul = 27074.0786 E_long = -31755.6951 Press = -143.7865 -Volume = 11053.9223 + 2 0.957056 9.43791e-06 + 2 104.52 0.000861878 +---------------- Step 1485000 ----- CPU = 14173.6323 (sec) ---------------- +TotEng = -3259.4198 KinEng = 685.6959 Temp = 317.7303 +PotEng = -3945.1157 E_bond = 0.0427 E_angle = 1.2590 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0988 +E_coul = 27035.9992 E_long = -31738.5155 Press = 49.8824 +Volume = 11147.4149 SHAKE stats (type/ave/delta) on step 1490000 - 2 0.956998 1.06734e-05 - 2 104.52 0.000760618 ----------------- Step 1490000 ----- CPU = 22665.0136 (sec) ---------------- -TotEng = -3297.3672 KinEng = 637.9070 Temp = 295.5865 -PotEng = -3935.2742 E_bond = 0.3209 E_angle = 1.4288 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.9062 -E_coul = 27060.3072 E_long = -31756.2373 Press = 465.4797 -Volume = 11034.4651 + 2 0.957 1.32093e-05 + 2 104.52 0.000948274 +---------------- Step 1490000 ----- CPU = 14221.6115 (sec) ---------------- +TotEng = -3216.0892 KinEng = 684.1865 Temp = 317.0309 +PotEng = -3900.2757 E_bond = 0.0219 E_angle = 0.6400 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.4616 +E_coul = 27120.4714 E_long = -31735.8705 Press = 106.3556 +Volume = 10936.5110 SHAKE stats (type/ave/delta) on step 1495000 - 2 0.957024 4.72348e-06 - 2 104.52 0.000495228 ----------------- Step 1495000 ----- CPU = 22746.8851 (sec) ---------------- -TotEng = -3302.7964 KinEng = 627.8521 Temp = 290.9273 -PotEng = -3930.6484 E_bond = 0.3247 E_angle = 0.7753 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 827.1965 -E_coul = 26994.3654 E_long = -31753.3104 Press = 2098.7769 -Volume = 10835.9609 + 2 0.957029 4.57632e-06 + 2 104.52 0.000493848 +---------------- Step 1495000 ----- CPU = 14269.6624 (sec) ---------------- +TotEng = -3347.8270 KinEng = 660.0742 Temp = 305.8580 +PotEng = -4007.9013 E_bond = 0.3055 E_angle = 2.4395 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.7329 +E_coul = 27013.2940 E_long = -31738.6731 Press = -1098.3589 +Volume = 11144.3477 SHAKE stats (type/ave/delta) on step 1500000 - 2 0.957018 1.20501e-05 - 2 104.52 0.00102319 ----------------- Step 1500000 ----- CPU = 22822.3678 (sec) ---------------- -TotEng = -3291.1561 KinEng = 649.0494 Temp = 300.7495 -PotEng = -3940.2055 E_bond = 0.2321 E_angle = 0.6212 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.3836 -E_coul = 27091.3153 E_long = -31755.7577 Press = 112.1684 -Volume = 10803.1117 + 2 0.957003 5.15996e-06 + 2 104.52 0.00041284 +---------------- Step 1500000 ----- CPU = 14317.5232 (sec) ---------------- +TotEng = -3332.0196 KinEng = 651.9249 Temp = 302.0819 +PotEng = -3983.9446 E_bond = 0.3678 E_angle = 1.1966 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.2871 +E_coul = 26969.3403 E_long = -31735.1364 Press = 883.5411 +Volume = 10797.8785 SHAKE stats (type/ave/delta) on step 1505000 - 2 0.957018 7.39814e-06 - 2 104.52 0.000538692 ----------------- Step 1505000 ----- CPU = 22885.0016 (sec) ---------------- -TotEng = -3251.1280 KinEng = 655.5248 Temp = 303.7500 -PotEng = -3906.6528 E_bond = 0.4348 E_angle = 1.5062 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.1104 -E_coul = 27160.5668 E_long = -31755.2710 Press = -172.9503 -Volume = 10823.1475 + 2 0.957036 6.42507e-06 + 2 104.52 0.000544076 +---------------- Step 1505000 ----- CPU = 14363.0084 (sec) ---------------- +TotEng = -3297.8152 KinEng = 626.8610 Temp = 290.4680 +PotEng = -3924.6762 E_bond = 0.2248 E_angle = 2.3727 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.8395 +E_coul = 27065.9004 E_long = -31735.0136 Press = -108.8672 +Volume = 11257.2874 SHAKE stats (type/ave/delta) on step 1510000 - 2 0.956972 4.87941e-06 - 2 104.52 0.000460752 ----------------- Step 1510000 ----- CPU = 22946.4115 (sec) ---------------- -TotEng = -3270.6243 KinEng = 643.3392 Temp = 298.1036 -PotEng = -3913.9635 E_bond = 0.5364 E_angle = 1.5315 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7209 -E_coul = 27096.3778 E_long = -31755.1301 Press = 51.4149 -Volume = 11074.2440 + 2 0.956979 1.04601e-05 + 2 104.52 0.00096112 +---------------- Step 1510000 ----- CPU = 14409.9112 (sec) ---------------- +TotEng = -3288.1342 KinEng = 655.7745 Temp = 303.8657 +PotEng = -3943.9087 E_bond = 0.9886 E_angle = 1.2301 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.3033 +E_coul = 27084.1785 E_long = -31738.6092 Press = -561.9853 +Volume = 10941.7039 SHAKE stats (type/ave/delta) on step 1515000 - 2 0.956981 5.0516e-06 - 2 104.52 0.000423005 ----------------- Step 1515000 ----- CPU = 23004.8282 (sec) ---------------- -TotEng = -3325.5399 KinEng = 602.5529 Temp = 279.2044 -PotEng = -3928.0927 E_bond = 0.5146 E_angle = 2.6197 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.5635 -E_coul = 27140.7322 E_long = -31755.5228 Press = -1105.7445 -Volume = 10855.2598 + 2 0.95704 4.91128e-06 + 2 104.52 0.000483904 +---------------- Step 1515000 ----- CPU = 14456.2332 (sec) ---------------- +TotEng = -3311.4102 KinEng = 639.5723 Temp = 296.3581 +PotEng = -3950.9825 E_bond = 0.1845 E_angle = 1.8949 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.5179 +E_coul = 27045.7798 E_long = -31737.3595 Press = -276.1184 +Volume = 11175.2646 SHAKE stats (type/ave/delta) on step 1520000 - 2 0.956952 7.3328e-06 - 2 104.52 0.000498905 ----------------- Step 1520000 ----- CPU = 23063.8769 (sec) ---------------- -TotEng = -3292.6015 KinEng = 646.6877 Temp = 299.6551 -PotEng = -3939.2892 E_bond = 0.4389 E_angle = 1.8742 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.2536 -E_coul = 27078.0643 E_long = -31756.9202 Press = 267.4218 -Volume = 11016.5836 + 2 0.95696 9.30526e-06 + 2 104.52 0.000758192 +---------------- Step 1520000 ----- CPU = 14503.4296 (sec) ---------------- +TotEng = -3306.4094 KinEng = 636.8786 Temp = 295.1099 +PotEng = -3943.2881 E_bond = 0.0636 E_angle = 2.9096 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.8819 +E_coul = 27086.0304 E_long = -31737.1735 Press = -620.9091 +Volume = 10960.2307 SHAKE stats (type/ave/delta) on step 1525000 - 2 0.956964 7.80119e-06 - 2 104.52 0.00071854 ----------------- Step 1525000 ----- CPU = 23125.6311 (sec) ---------------- -TotEng = -3288.6573 KinEng = 653.2896 Temp = 302.7143 -PotEng = -3941.9470 E_bond = 0.3067 E_angle = 0.7793 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.2504 -E_coul = 27075.7733 E_long = -31753.0566 Press = 286.3020 -Volume = 10862.6148 + 2 0.957019 4.51423e-06 + 2 104.52 0.000425206 +---------------- Step 1525000 ----- CPU = 14549.5159 (sec) ---------------- +TotEng = -3262.5733 KinEng = 681.7496 Temp = 315.9017 +PotEng = -3944.3228 E_bond = 0.7487 E_angle = 2.9774 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.8184 +E_coul = 27067.5281 E_long = -31739.3953 Press = -187.4467 +Volume = 10919.3370 SHAKE stats (type/ave/delta) on step 1530000 - 2 0.95696 5.4556e-06 - 2 104.52 0.000587889 ----------------- Step 1530000 ----- CPU = 23201.9316 (sec) ---------------- -TotEng = -3314.8585 KinEng = 645.5493 Temp = 299.1276 -PotEng = -3960.4078 E_bond = 0.4455 E_angle = 1.8973 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.8086 -E_coul = 27096.4929 E_long = -31754.0521 Press = -1118.7287 -Volume = 11014.6276 + 2 0.95701 6.27054e-06 + 2 104.52 0.000517073 +---------------- Step 1530000 ----- CPU = 14596.6209 (sec) ---------------- +TotEng = -3238.1076 KinEng = 668.9729 Temp = 309.9814 +PotEng = -3907.0804 E_bond = 1.7258 E_angle = 1.4754 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9607 +E_coul = 27124.9309 E_long = -31735.1732 Press = -453.3267 +Volume = 10982.8301 SHAKE stats (type/ave/delta) on step 1535000 - 2 0.957035 7.83019e-06 - 2 104.52 0.000762732 ----------------- Step 1535000 ----- CPU = 23277.3432 (sec) ---------------- -TotEng = -3310.0054 KinEng = 634.5715 Temp = 294.0409 -PotEng = -3944.5769 E_bond = 0.5584 E_angle = 2.8965 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.9994 -E_coul = 27050.7780 E_long = -31754.8092 Press = 372.9289 -Volume = 11114.7856 + 2 0.957003 7.03012e-06 + 2 104.52 0.000579283 +---------------- Step 1535000 ----- CPU = 14644.4397 (sec) ---------------- +TotEng = -3370.9415 KinEng = 601.4332 Temp = 278.6856 +PotEng = -3972.3747 E_bond = 0.5022 E_angle = 5.1483 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.2954 +E_coul = 27009.8583 E_long = -31737.1788 Press = -69.0476 +Volume = 10845.9989 SHAKE stats (type/ave/delta) on step 1540000 - 2 0.956978 5.29569e-06 - 2 104.52 0.00048081 ----------------- Step 1540000 ----- CPU = 23364.9326 (sec) ---------------- -TotEng = -3350.0121 KinEng = 663.4264 Temp = 307.4113 -PotEng = -4013.4384 E_bond = 0.2856 E_angle = 2.2604 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.4803 -E_coul = 26963.1892 E_long = -31757.6539 Press = -152.7669 -Volume = 11172.8915 + 2 0.957006 1.28218e-05 + 2 104.52 0.000987519 +---------------- Step 1540000 ----- CPU = 14693.0617 (sec) ---------------- +TotEng = -3272.9019 KinEng = 664.6055 Temp = 307.9577 +PotEng = -3937.5074 E_bond = 2.8821 E_angle = 3.3268 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.4613 +E_coul = 27098.3655 E_long = -31735.5431 Press = -844.4310 +Volume = 11126.4584 SHAKE stats (type/ave/delta) on step 1545000 - 2 0.956954 1.5384e-05 - 2 104.52 0.00123306 ----------------- Step 1545000 ----- CPU = 23445.4169 (sec) ---------------- -TotEng = -3328.0424 KinEng = 661.5675 Temp = 306.5500 -PotEng = -3989.6099 E_bond = 0.7441 E_angle = 2.8071 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7132 -E_coul = 27015.3511 E_long = -31756.2253 Press = -223.2994 -Volume = 10911.8893 + 2 0.957036 4.61444e-06 + 2 104.52 0.000365539 +---------------- Step 1545000 ----- CPU = 14741.2404 (sec) ---------------- +TotEng = -3210.0512 KinEng = 660.2462 Temp = 305.9377 +PotEng = -3870.2974 E_bond = 0.2511 E_angle = 3.2246 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.1569 +E_coul = 27185.0406 E_long = -31735.9707 Press = -794.2839 +Volume = 11129.4600 SHAKE stats (type/ave/delta) on step 1550000 - 2 0.957001 8.96497e-06 - 2 104.52 0.00067968 ----------------- Step 1550000 ----- CPU = 23504.8052 (sec) ---------------- -TotEng = -3291.3696 KinEng = 650.9055 Temp = 301.6095 -PotEng = -3942.2751 E_bond = 1.7341 E_angle = 0.6024 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.9261 -E_coul = 27103.2544 E_long = -31750.7923 Press = -559.2026 -Volume = 11069.8258 + 2 0.956987 5.44024e-06 + 2 104.52 0.000439955 +---------------- Step 1550000 ----- CPU = 14789.4370 (sec) ---------------- +TotEng = -3327.9315 KinEng = 648.3330 Temp = 300.4175 +PotEng = -3976.2645 E_bond = 0.6730 E_angle = 1.6676 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8314 +E_coul = 27005.3308 E_long = -31736.7674 Press = 245.9373 +Volume = 10789.6600 SHAKE stats (type/ave/delta) on step 1555000 - 2 0.957043 1.03048e-05 - 2 104.52 0.000630831 ----------------- Step 1555000 ----- CPU = 23594.3796 (sec) ---------------- -TotEng = -3304.3908 KinEng = 608.6920 Temp = 282.0491 -PotEng = -3913.0829 E_bond = 0.1564 E_angle = 2.0851 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.9981 -E_coul = 27093.7090 E_long = -31754.0315 Press = 536.4230 -Volume = 10868.9492 + 2 0.957016 7.15724e-06 + 2 104.52 0.000484941 +---------------- Step 1555000 ----- CPU = 14837.7165 (sec) ---------------- +TotEng = -3311.9871 KinEng = 660.5891 Temp = 306.0966 +PotEng = -3972.5761 E_bond = 0.7228 E_angle = 4.9183 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.2436 +E_coul = 27038.2337 E_long = -31736.6946 Press = -1029.4436 +Volume = 11092.7818 SHAKE stats (type/ave/delta) on step 1560000 - 2 0.957016 4.00242e-06 - 2 104.52 0.000408219 ----------------- Step 1560000 ----- CPU = 23682.7091 (sec) ---------------- -TotEng = -3314.3594 KinEng = 640.3392 Temp = 296.7134 -PotEng = -3954.6986 E_bond = 0.1976 E_angle = 0.7465 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.1028 -E_coul = 27077.0694 E_long = -31755.8150 Press = -407.7406 -Volume = 10874.6497 + 2 0.956903 9.43674e-06 + 2 104.52 0.00144853 +---------------- Step 1560000 ----- CPU = 14885.8670 (sec) ---------------- +TotEng = -3258.7214 KinEng = 630.1454 Temp = 291.9899 +PotEng = -3888.8668 E_bond = 1.7853 E_angle = 2.6046 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2706 +E_coul = 27101.2651 E_long = -31732.7924 Press = 615.4499 +Volume = 10871.3895 SHAKE stats (type/ave/delta) on step 1565000 - 2 0.956964 4.65471e-06 - 2 104.52 0.000428806 ----------------- Step 1565000 ----- CPU = 23763.7226 (sec) ---------------- -TotEng = -3337.3438 KinEng = 627.8458 Temp = 290.9244 -PotEng = -3965.1896 E_bond = 0.0688 E_angle = 0.7257 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.8451 -E_coul = 27072.2926 E_long = -31753.1219 Press = -581.3810 -Volume = 10915.1736 + 2 0.95697 6.23404e-06 + 2 104.52 0.00048253 +---------------- Step 1565000 ----- CPU = 14934.6832 (sec) ---------------- +TotEng = -3273.5599 KinEng = 644.8659 Temp = 298.8110 +PotEng = -3918.4257 E_bond = 1.7031 E_angle = 1.0506 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7764 +E_coul = 27100.3944 E_long = -31737.3502 Press = -7.2033 +Volume = 10910.3340 SHAKE stats (type/ave/delta) on step 1570000 - 2 0.956996 7.09814e-06 - 2 104.52 0.00072435 ----------------- Step 1570000 ----- CPU = 23838.3645 (sec) ---------------- -TotEng = -3292.4810 KinEng = 653.0455 Temp = 302.6012 -PotEng = -3945.5265 E_bond = 0.2257 E_angle = 0.5277 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.0044 -E_coul = 27072.5626 E_long = -31749.8468 Press = 48.1305 -Volume = 10763.4913 + 2 0.956976 9.47243e-06 + 2 104.52 0.000631488 +---------------- Step 1570000 ----- CPU = 14982.8279 (sec) ---------------- +TotEng = -3367.3257 KinEng = 608.9357 Temp = 282.1620 +PotEng = -3976.2614 E_bond = 1.6731 E_angle = 2.0397 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6627 +E_coul = 27001.0723 E_long = -31739.7093 Press = 441.3890 +Volume = 11038.8801 SHAKE stats (type/ave/delta) on step 1575000 - 2 0.956949 9.92235e-06 - 2 104.52 0.00106392 ----------------- Step 1575000 ----- CPU = 23922.4871 (sec) ---------------- -TotEng = -3301.9395 KinEng = 635.1993 Temp = 294.3318 -PotEng = -3937.1388 E_bond = 0.0457 E_angle = 0.9173 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6619 -E_coul = 27061.6703 E_long = -31757.4341 Press = 621.3126 -Volume = 10873.8494 + 2 0.956997 6.90949e-06 + 2 104.52 0.000604998 +---------------- Step 1575000 ----- CPU = 15030.3153 (sec) ---------------- +TotEng = -3357.3085 KinEng = 625.0602 Temp = 289.6336 +PotEng = -3982.3687 E_bond = 0.9787 E_angle = 3.9286 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.9821 +E_coul = 26945.0418 E_long = -31737.2999 Press = 1530.5181 +Volume = 10634.0819 SHAKE stats (type/ave/delta) on step 1580000 - 2 0.957052 4.46532e-06 - 2 104.52 0.000415451 ----------------- Step 1580000 ----- CPU = 24008.5983 (sec) ---------------- -TotEng = -3308.4345 KinEng = 643.9304 Temp = 298.3775 -PotEng = -3952.3649 E_bond = 0.5243 E_angle = 0.6986 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.5048 -E_coul = 27064.0500 E_long = -31756.1426 Press = -207.2066 -Volume = 11041.5104 + 2 0.957025 5.63713e-06 + 2 104.52 0.000481769 +---------------- Step 1580000 ----- CPU = 15078.1802 (sec) ---------------- +TotEng = -3265.1869 KinEng = 652.5947 Temp = 302.3923 +PotEng = -3917.7816 E_bond = 0.5940 E_angle = 1.7917 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.0152 +E_coul = 27099.3484 E_long = -31735.5309 Press = -590.6812 +Volume = 11223.1426 SHAKE stats (type/ave/delta) on step 1585000 - 2 0.956955 7.96307e-06 - 2 104.52 0.000680506 ----------------- Step 1585000 ----- CPU = 24091.9100 (sec) ---------------- -TotEng = -3297.7178 KinEng = 688.9767 Temp = 319.2506 -PotEng = -3986.6945 E_bond = 0.5082 E_angle = 1.1361 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.7404 -E_coul = 27040.7087 E_long = -31754.7879 Press = -439.9435 -Volume = 11059.1774 + 2 0.956976 1.89102e-05 + 2 104.52 0.00258353 +---------------- Step 1585000 ----- CPU = 15125.6506 (sec) ---------------- +TotEng = -3329.6589 KinEng = 633.4112 Temp = 293.5032 +PotEng = -3963.0701 E_bond = 0.9646 E_angle = 0.8059 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.5742 +E_coul = 26988.1044 E_long = -31732.5193 Press = 781.2038 +Volume = 10774.0860 SHAKE stats (type/ave/delta) on step 1590000 - 2 0.957046 5.85228e-06 - 2 104.52 0.00042804 ----------------- Step 1590000 ----- CPU = 24166.5702 (sec) ---------------- -TotEng = -3279.7867 KinEng = 684.6423 Temp = 317.2421 -PotEng = -3964.4290 E_bond = 0.3344 E_angle = 0.8482 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.8379 -E_coul = 27076.6694 E_long = -31755.1190 Press = -319.0471 -Volume = 10752.5064 + 2 0.956993 5.95557e-06 + 2 104.52 0.000589636 +---------------- Step 1590000 ----- CPU = 15173.9140 (sec) ---------------- +TotEng = -3276.9579 KinEng = 626.5242 Temp = 290.3120 +PotEng = -3903.4821 E_bond = 0.7490 E_angle = 1.6998 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9726 +E_coul = 27094.9215 E_long = -31736.8251 Press = -6.2058 +Volume = 10954.2033 SHAKE stats (type/ave/delta) on step 1595000 - 2 0.956991 1.32843e-05 - 2 104.52 0.00072875 ----------------- Step 1595000 ----- CPU = 24241.2489 (sec) ---------------- -TotEng = -3287.5754 KinEng = 627.3798 Temp = 290.7084 -PotEng = -3914.9552 E_bond = 0.2265 E_angle = 0.4826 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.2291 -E_coul = 27139.7008 E_long = -31754.5942 Press = -303.9800 -Volume = 10829.5437 + 2 0.956964 5.73787e-06 + 2 104.52 0.000523415 +---------------- Step 1595000 ----- CPU = 15222.2444 (sec) ---------------- +TotEng = -3316.5940 KinEng = 617.6906 Temp = 286.2188 +PotEng = -3934.2845 E_bond = 1.8206 E_angle = 2.2101 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1255 +E_coul = 27047.6460 E_long = -31735.0867 Press = -306.7136 +Volume = 11153.6541 SHAKE stats (type/ave/delta) on step 1600000 - 2 0.956957 5.5662e-06 - 2 104.52 0.000455961 ----------------- Step 1600000 ----- CPU = 24323.4599 (sec) ---------------- -TotEng = -3329.4840 KinEng = 628.1882 Temp = 291.0830 -PotEng = -3957.6722 E_bond = 0.1829 E_angle = 1.2100 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.5396 -E_coul = 27087.7710 E_long = -31756.3757 Press = -736.7826 -Volume = 10874.1760 + 2 0.956967 1.0783e-05 + 2 104.52 0.0011872 +---------------- Step 1600000 ----- CPU = 15270.7417 (sec) ---------------- +TotEng = -3321.8974 KinEng = 635.8317 Temp = 294.6248 +PotEng = -3957.7291 E_bond = 1.1984 E_angle = 1.5388 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.7244 +E_coul = 27040.3585 E_long = -31737.5492 Press = -367.9571 +Volume = 11072.0449 SHAKE stats (type/ave/delta) on step 1605000 - 2 0.957002 5.10603e-06 - 2 104.52 0.000484336 ----------------- Step 1605000 ----- CPU = 24404.5613 (sec) ---------------- -TotEng = -3356.1750 KinEng = 625.9524 Temp = 290.0470 -PotEng = -3982.1274 E_bond = 0.1138 E_angle = 1.7408 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.2881 -E_coul = 26988.6072 E_long = -31755.8773 Press = 426.5631 -Volume = 11116.9617 + 2 0.957027 1.10982e-05 + 2 104.52 0.000635358 +---------------- Step 1605000 ----- CPU = 15319.2050 (sec) ---------------- +TotEng = -3289.2950 KinEng = 632.7880 Temp = 293.2145 +PotEng = -3922.0831 E_bond = 0.9189 E_angle = 3.1540 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.9247 +E_coul = 27099.8588 E_long = -31734.9394 Press = -499.4994 +Volume = 10974.1569 SHAKE stats (type/ave/delta) on step 1610000 - 2 0.956976 6.71553e-06 - 2 104.52 0.000688769 ----------------- Step 1610000 ----- CPU = 24498.6549 (sec) ---------------- -TotEng = -3320.5486 KinEng = 643.1272 Temp = 298.0053 -PotEng = -3963.6758 E_bond = 0.1660 E_angle = 2.2788 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.7457 -E_coul = 27034.4967 E_long = -31752.3631 Press = 302.4128 -Volume = 10840.7765 + 2 0.957002 1.35969e-05 + 2 104.52 0.000885895 +---------------- Step 1610000 ----- CPU = 15367.3015 (sec) ---------------- +TotEng = -3299.5506 KinEng = 645.4559 Temp = 299.0844 +PotEng = -3945.0065 E_bond = 0.1080 E_angle = 1.1688 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.9613 +E_coul = 27045.4209 E_long = -31734.6655 Press = 109.2473 +Volume = 11062.0040 SHAKE stats (type/ave/delta) on step 1615000 - 2 0.956958 9.36642e-06 - 2 104.52 0.00114612 ----------------- Step 1615000 ----- CPU = 24572.5596 (sec) ---------------- -TotEng = -3278.4740 KinEng = 649.6589 Temp = 301.0319 -PotEng = -3928.1330 E_bond = 1.0573 E_angle = 1.1569 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6674 -E_coul = 27067.1034 E_long = -31755.1180 Press = 938.1005 -Volume = 10759.2826 + 2 0.956964 4.7381e-06 + 2 104.52 0.000432508 +---------------- Step 1615000 ----- CPU = 15415.4674 (sec) ---------------- +TotEng = -3337.9463 KinEng = 648.5613 Temp = 300.5233 +PotEng = -3986.5075 E_bond = 2.7840 E_angle = 2.8494 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.1166 +E_coul = 26984.1563 E_long = -31736.4139 Press = 127.3283 +Volume = 11008.8862 SHAKE stats (type/ave/delta) on step 1620000 - 2 0.957023 6.24747e-06 - 2 104.52 0.000648242 ----------------- Step 1620000 ----- CPU = 24640.1228 (sec) ---------------- -TotEng = -3335.8934 KinEng = 649.6524 Temp = 301.0289 -PotEng = -3985.5458 E_bond = 1.1986 E_angle = 1.5698 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.6531 -E_coul = 27058.3093 E_long = -31753.2766 Press = -1191.8984 -Volume = 11042.3926 + 2 0.957013 6.79509e-06 + 2 104.52 0.000604846 +---------------- Step 1620000 ----- CPU = 15463.8733 (sec) ---------------- +TotEng = -3329.2974 KinEng = 631.0739 Temp = 292.4202 +PotEng = -3960.3712 E_bond = 0.7552 E_angle = 3.1276 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.1551 +E_coul = 26978.2596 E_long = -31737.6688 Press = 649.1432 +Volume = 11049.3855 SHAKE stats (type/ave/delta) on step 1625000 - 2 0.95701 5.25545e-06 - 2 104.52 0.000407702 ----------------- Step 1625000 ----- CPU = 24712.8732 (sec) ---------------- -TotEng = -3358.4690 KinEng = 645.6467 Temp = 299.1728 -PotEng = -4004.1157 E_bond = 0.5588 E_angle = 1.9101 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2980 -E_coul = 26984.0920 E_long = -31756.9745 Press = -283.6955 -Volume = 11050.8275 + 2 0.957043 4.90652e-06 + 2 104.52 0.000406735 +---------------- Step 1625000 ----- CPU = 15511.8948 (sec) ---------------- +TotEng = -3281.3302 KinEng = 648.1112 Temp = 300.3148 +PotEng = -3929.4415 E_bond = 1.3094 E_angle = 1.1514 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.4018 +E_coul = 27068.5422 E_long = -31738.8464 Press = 258.9615 +Volume = 10950.6677 SHAKE stats (type/ave/delta) on step 1630000 - 2 0.957031 7.93271e-06 - 2 104.52 0.000559804 ----------------- Step 1630000 ----- CPU = 24793.8435 (sec) ---------------- -TotEng = -3277.2315 KinEng = 666.6132 Temp = 308.8880 -PotEng = -3943.8447 E_bond = 0.2104 E_angle = 1.5074 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7486 -E_coul = 27093.0285 E_long = -31754.3396 Press = -718.8283 -Volume = 11134.7867 + 2 0.956967 4.55965e-06 + 2 104.52 0.000419589 +---------------- Step 1630000 ----- CPU = 15557.3580 (sec) ---------------- +TotEng = -3304.0042 KinEng = 640.0843 Temp = 296.5953 +PotEng = -3944.0885 E_bond = 1.5850 E_angle = 0.5161 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.7611 +E_coul = 27062.6683 E_long = -31736.6189 Press = 443.6710 +Volume = 10639.1043 SHAKE stats (type/ave/delta) on step 1635000 - 2 0.95702 1.03229e-05 - 2 104.52 0.00117036 ----------------- Step 1635000 ----- CPU = 24867.0785 (sec) ---------------- -TotEng = -3286.1931 KinEng = 633.0385 Temp = 293.3305 -PotEng = -3919.2316 E_bond = 1.1639 E_angle = 1.5301 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.3863 -E_coul = 27127.2116 E_long = -31752.5235 Press = -528.5842 -Volume = 11071.4007 + 2 0.956945 6.73778e-06 + 2 104.52 0.000429679 +---------------- Step 1635000 ----- CPU = 15603.1656 (sec) ---------------- +TotEng = -3316.9423 KinEng = 656.2882 Temp = 304.1037 +PotEng = -3973.2306 E_bond = 1.2560 E_angle = 0.6905 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.1395 +E_coul = 26967.2473 E_long = -31738.5639 Press = 1051.5869 +Volume = 10993.0348 SHAKE stats (type/ave/delta) on step 1640000 - 2 0.956995 4.53847e-06 - 2 104.52 0.000475803 ----------------- Step 1640000 ----- CPU = 24934.6089 (sec) ---------------- -TotEng = -3301.8866 KinEng = 628.2168 Temp = 291.0963 -PotEng = -3930.1033 E_bond = 0.5397 E_angle = 3.1221 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.5194 -E_coul = 27073.5929 E_long = -31753.8774 Press = 98.4221 -Volume = 11121.0344 + 2 0.957022 5.07272e-06 + 2 104.52 0.000418465 +---------------- Step 1640000 ----- CPU = 15649.5037 (sec) ---------------- +TotEng = -3292.6049 KinEng = 650.1881 Temp = 301.2771 +PotEng = -3942.7930 E_bond = 0.0565 E_angle = 1.0175 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.9880 +E_coul = 27023.6828 E_long = -31736.5378 Press = 600.9702 +Volume = 11003.1796 SHAKE stats (type/ave/delta) on step 1645000 - 2 0.957039 7.32812e-06 - 2 104.52 0.000644801 ----------------- Step 1645000 ----- CPU = 25006.0204 (sec) ---------------- -TotEng = -3286.1754 KinEng = 661.6955 Temp = 306.6093 -PotEng = -3947.8709 E_bond = 0.4333 E_angle = 1.9635 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.9828 -E_coul = 27078.5805 E_long = -31753.8310 Press = -524.2695 -Volume = 11119.6321 + 2 0.957015 6.27645e-06 + 2 104.52 0.000476858 +---------------- Step 1645000 ----- CPU = 15695.0967 (sec) ---------------- +TotEng = -3341.9343 KinEng = 612.1498 Temp = 283.6514 +PotEng = -3954.0842 E_bond = 1.8106 E_angle = 1.5146 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 652.3848 +E_coul = 27128.3112 E_long = -31738.1053 Press = -1984.8401 +Volume = 10956.8496 SHAKE stats (type/ave/delta) on step 1650000 - 2 0.957002 5.93205e-06 - 2 104.52 0.000393385 ----------------- Step 1650000 ----- CPU = 25068.2608 (sec) ---------------- -TotEng = -3301.5191 KinEng = 644.5568 Temp = 298.6677 -PotEng = -3946.0758 E_bond = 0.7329 E_angle = 2.0544 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.8514 -E_coul = 27021.6495 E_long = -31755.3640 Press = 921.0325 -Volume = 10833.7416 + 2 0.956937 7.33041e-06 + 2 104.52 0.000561999 +---------------- Step 1650000 ----- CPU = 15740.8029 (sec) ---------------- +TotEng = -3338.2772 KinEng = 614.9612 Temp = 284.9540 +PotEng = -3953.2383 E_bond = 2.8766 E_angle = 0.8925 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.0554 +E_coul = 27044.2653 E_long = -31737.3281 Press = -234.7392 +Volume = 11132.1294 SHAKE stats (type/ave/delta) on step 1655000 - 2 0.956983 7.26791e-06 - 2 104.52 0.000589909 ----------------- Step 1655000 ----- CPU = 25136.9250 (sec) ---------------- -TotEng = -3330.4596 KinEng = 655.7818 Temp = 303.8691 -PotEng = -3986.2414 E_bond = 0.3438 E_angle = 2.5211 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.4433 -E_coul = 27008.9376 E_long = -31755.4872 Press = 418.0865 -Volume = 10834.2277 + 2 0.956972 9.07529e-06 + 2 104.52 0.000901936 +---------------- Step 1655000 ----- CPU = 15788.9135 (sec) ---------------- +TotEng = -3336.2215 KinEng = 653.4044 Temp = 302.7675 +PotEng = -3989.6259 E_bond = 1.8312 E_angle = 1.4055 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.0759 +E_coul = 26957.0307 E_long = -31739.9691 Press = 687.7061 +Volume = 10927.7295 SHAKE stats (type/ave/delta) on step 1660000 - 2 0.957031 6.45014e-06 - 2 104.52 0.000698173 ----------------- Step 1660000 ----- CPU = 25202.0364 (sec) ---------------- -TotEng = -3337.3968 KinEng = 631.5772 Temp = 292.6534 -PotEng = -3968.9741 E_bond = 0.2031 E_angle = 2.3249 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 665.0326 -E_coul = 27117.5917 E_long = -31754.1264 Press = -1785.7393 -Volume = 10967.1086 + 2 0.956997 5.61722e-06 + 2 104.52 0.000781822 +---------------- Step 1660000 ----- CPU = 15837.0728 (sec) ---------------- +TotEng = -3251.9392 KinEng = 680.7976 Temp = 315.4606 +PotEng = -3932.7368 E_bond = 0.9250 E_angle = 1.9368 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.4234 +E_coul = 27099.7427 E_long = -31738.7647 Press = -810.8406 +Volume = 11132.3104 SHAKE stats (type/ave/delta) on step 1665000 - 2 0.957027 7.70631e-06 - 2 104.52 0.000554184 ----------------- Step 1665000 ----- CPU = 25263.2263 (sec) ---------------- -TotEng = -3291.1550 KinEng = 650.2399 Temp = 301.3011 -PotEng = -3941.3949 E_bond = 0.1775 E_angle = 1.4665 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.5064 -E_coul = 27081.2433 E_long = -31755.7886 Press = 38.0465 -Volume = 10880.9288 + 2 0.956928 5.08238e-06 + 2 104.52 0.000447197 +---------------- Step 1665000 ----- CPU = 15886.0733 (sec) ---------------- +TotEng = -3385.8965 KinEng = 635.5609 Temp = 294.4993 +PotEng = -4021.4574 E_bond = 0.5458 E_angle = 0.8047 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.6214 +E_coul = 26910.5339 E_long = -31737.9633 Press = 602.9725 +Volume = 10912.2110 SHAKE stats (type/ave/delta) on step 1670000 - 2 0.956956 5.25853e-06 - 2 104.52 0.000550763 ----------------- Step 1670000 ----- CPU = 25326.8301 (sec) ---------------- -TotEng = -3308.8917 KinEng = 660.2547 Temp = 305.9417 -PotEng = -3969.1464 E_bond = 0.4147 E_angle = 1.0526 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3218 -E_coul = 27021.2219 E_long = -31758.1574 Press = 540.2782 -Volume = 10827.1643 + 2 0.956984 7.01846e-06 + 2 104.52 0.000556973 +---------------- Step 1670000 ----- CPU = 15934.2754 (sec) ---------------- +TotEng = -3249.6990 KinEng = 682.3737 Temp = 316.1909 +PotEng = -3932.0727 E_bond = 2.7122 E_angle = 1.5444 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.1459 +E_coul = 27037.4277 E_long = -31737.9030 Press = 559.9555 +Volume = 10998.7222 SHAKE stats (type/ave/delta) on step 1675000 - 2 0.956972 4.92041e-06 - 2 104.52 0.000443535 ----------------- Step 1675000 ----- CPU = 25369.1102 (sec) ---------------- -TotEng = -3249.9286 KinEng = 673.8706 Temp = 312.2509 -PotEng = -3923.7992 E_bond = 0.1867 E_angle = 0.7864 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.2996 -E_coul = 27100.2385 E_long = -31756.3105 Press = -251.2583 -Volume = 11135.7871 + 2 0.957006 7.97234e-06 + 2 104.52 0.000474158 +---------------- Step 1675000 ----- CPU = 15982.2346 (sec) ---------------- +TotEng = -3228.8709 KinEng = 684.3227 Temp = 317.0940 +PotEng = -3913.1935 E_bond = 1.7010 E_angle = 0.6562 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.0991 +E_coul = 27109.6415 E_long = -31739.2912 Press = 215.3868 +Volume = 10784.1166 SHAKE stats (type/ave/delta) on step 1680000 - 2 0.957003 4.88212e-06 - 2 104.52 0.00045058 ----------------- Step 1680000 ----- CPU = 25437.2830 (sec) ---------------- -TotEng = -3329.3215 KinEng = 655.9426 Temp = 303.9436 -PotEng = -3985.2641 E_bond = 0.0478 E_angle = 0.9055 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.2071 -E_coul = 27009.4570 E_long = -31756.8813 Press = 377.6722 -Volume = 10841.1231 + 2 0.956938 4.75917e-06 + 2 104.52 0.000380895 +---------------- Step 1680000 ----- CPU = 16030.2905 (sec) ---------------- +TotEng = -3348.5725 KinEng = 667.0860 Temp = 309.1071 +PotEng = -4015.6585 E_bond = 2.0552 E_angle = 0.7593 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.2126 +E_coul = 27009.7874 E_long = -31737.4731 Press = -1509.6655 +Volume = 11197.9938 SHAKE stats (type/ave/delta) on step 1685000 - 2 0.956988 6.29893e-06 - 2 104.52 0.000648366 ----------------- Step 1685000 ----- CPU = 25509.1386 (sec) ---------------- -TotEng = -3253.7446 KinEng = 655.6439 Temp = 303.8052 -PotEng = -3909.3885 E_bond = 0.3103 E_angle = 1.1559 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.8130 -E_coul = 27104.6377 E_long = -31753.3055 Press = -307.3429 -Volume = 11320.4415 + 2 0.957032 5.25333e-06 + 2 104.52 0.000558172 +---------------- Step 1685000 ----- CPU = 16078.9989 (sec) ---------------- +TotEng = -3293.0291 KinEng = 642.0060 Temp = 297.4858 +PotEng = -3935.0350 E_bond = 2.2406 E_angle = 1.1382 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6864 +E_coul = 27068.3073 E_long = -31736.4075 Press = -264.2205 +Volume = 11013.0715 SHAKE stats (type/ave/delta) on step 1690000 - 2 0.957026 9.52153e-06 - 2 104.52 0.000708456 ----------------- Step 1690000 ----- CPU = 25577.3773 (sec) ---------------- -TotEng = -3274.4389 KinEng = 654.5621 Temp = 303.3039 -PotEng = -3929.0010 E_bond = 0.0974 E_angle = 1.6410 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.8354 -E_coul = 27039.3013 E_long = -31753.8761 Press = 786.0451 -Volume = 11245.6249 + 2 0.956973 1.38786e-05 + 2 104.52 0.00154613 +---------------- Step 1690000 ----- CPU = 16126.7687 (sec) ---------------- +TotEng = -3316.6187 KinEng = 657.0205 Temp = 304.4430 +PotEng = -3973.6392 E_bond = 1.2391 E_angle = 1.9291 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5764 +E_coul = 27019.7104 E_long = -31737.0942 Press = -442.5312 +Volume = 11048.6834 SHAKE stats (type/ave/delta) on step 1695000 - 2 0.956948 9.59837e-06 - 2 104.52 0.00108736 ----------------- Step 1695000 ----- CPU = 25662.9659 (sec) ---------------- -TotEng = -3277.4355 KinEng = 687.7242 Temp = 318.6702 -PotEng = -3965.1596 E_bond = 0.3200 E_angle = 1.4812 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1781 -E_coul = 27028.8583 E_long = -31754.9973 Press = 494.2556 -Volume = 10895.4221 + 2 0.956977 4.75239e-06 + 2 104.52 0.000364964 +---------------- Step 1695000 ----- CPU = 16174.7344 (sec) ---------------- +TotEng = -3282.6196 KinEng = 647.3000 Temp = 299.9389 +PotEng = -3929.9195 E_bond = 2.9260 E_angle = 3.6763 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2422 +E_coul = 27035.5967 E_long = -31735.3607 Press = 641.5610 +Volume = 11004.9708 SHAKE stats (type/ave/delta) on step 1700000 - 2 0.956965 1.55491e-05 - 2 104.52 0.000798952 ----------------- Step 1700000 ----- CPU = 25749.0143 (sec) ---------------- -TotEng = -3303.3853 KinEng = 665.4463 Temp = 308.3473 -PotEng = -3968.8316 E_bond = 0.2234 E_angle = 1.5721 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.1670 -E_coul = 26995.9416 E_long = -31753.7357 Press = 501.3814 -Volume = 11080.3502 + 2 0.95703 8.29275e-06 + 2 104.52 0.000736529 +---------------- Step 1700000 ----- CPU = 16223.1488 (sec) ---------------- +TotEng = -3315.3869 KinEng = 621.7152 Temp = 288.0836 +PotEng = -3937.1021 E_bond = 3.8213 E_angle = 0.4495 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1035 +E_coul = 27036.0348 E_long = -31736.5112 Press = -32.8495 +Volume = 11140.9287 SHAKE stats (type/ave/delta) on step 1705000 - 2 0.956975 1.23966e-05 - 2 104.52 0.00114641 ----------------- Step 1705000 ----- CPU = 25829.1715 (sec) ---------------- -TotEng = -3334.3612 KinEng = 646.9741 Temp = 299.7879 -PotEng = -3981.3353 E_bond = 1.8766 E_angle = 1.3104 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.3999 -E_coul = 27039.3007 E_long = -31756.2230 Press = -911.4557 -Volume = 11145.3370 + 2 0.957023 1.03742e-05 + 2 104.52 0.000485554 +---------------- Step 1705000 ----- CPU = 16270.7531 (sec) ---------------- +TotEng = -3303.7282 KinEng = 630.9309 Temp = 292.3539 +PotEng = -3934.6592 E_bond = 3.4588 E_angle = 1.3098 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.3277 +E_coul = 27099.8165 E_long = -31737.5720 Press = -576.4473 +Volume = 11065.5577 SHAKE stats (type/ave/delta) on step 1710000 - 2 0.956998 4.53918e-06 - 2 104.52 0.000442192 ----------------- Step 1710000 ----- CPU = 25900.3515 (sec) ---------------- -TotEng = -3300.4154 KinEng = 643.5120 Temp = 298.1836 -PotEng = -3943.9274 E_bond = 0.4227 E_angle = 2.4965 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5205 -E_coul = 27032.8147 E_long = -31754.1820 Press = 905.0583 -Volume = 10765.0000 + 2 0.956984 5.32703e-06 + 2 104.52 0.000412609 +---------------- Step 1710000 ----- CPU = 16318.8291 (sec) ---------------- +TotEng = -3294.8852 KinEng = 637.0964 Temp = 295.2108 +PotEng = -3931.9816 E_bond = 2.0283 E_angle = 1.3787 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.1215 +E_coul = 27086.4407 E_long = -31735.9508 Press = -231.6832 +Volume = 10866.9458 SHAKE stats (type/ave/delta) on step 1715000 - 2 0.956986 5.24984e-06 - 2 104.52 0.000467267 ----------------- Step 1715000 ----- CPU = 25983.0073 (sec) ---------------- -TotEng = -3326.0455 KinEng = 630.2573 Temp = 292.0418 -PotEng = -3956.3028 E_bond = 0.0535 E_angle = 2.2516 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.7148 -E_coul = 27059.9235 E_long = -31757.2462 Press = -274.7558 -Volume = 11134.9137 + 2 0.956937 4.87183e-06 + 2 104.52 0.000428602 +---------------- Step 1715000 ----- CPU = 16366.6964 (sec) ---------------- +TotEng = -3251.0116 KinEng = 665.9908 Temp = 308.5996 +PotEng = -3917.0023 E_bond = 0.4554 E_angle = 1.4649 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.0604 +E_coul = 27096.4490 E_long = -31737.4320 Press = -39.0768 +Volume = 10984.6306 SHAKE stats (type/ave/delta) on step 1720000 - 2 0.957016 5.816e-06 - 2 104.52 0.000444185 ----------------- Step 1720000 ----- CPU = 26059.8299 (sec) ---------------- -TotEng = -3244.7166 KinEng = 677.0639 Temp = 313.7305 -PotEng = -3921.7804 E_bond = 0.5730 E_angle = 2.4308 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3364 -E_coul = 27113.2251 E_long = -31755.3456 Press = -223.9794 -Volume = 11051.3507 + 2 0.957007 5.33972e-06 + 2 104.52 0.00047366 +---------------- Step 1720000 ----- CPU = 16413.9824 (sec) ---------------- +TotEng = -3328.9486 KinEng = 655.4154 Temp = 303.6993 +PotEng = -3984.3640 E_bond = 0.4776 E_angle = 0.2960 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.6093 +E_coul = 27032.0240 E_long = -31739.7710 Press = -562.8203 +Volume = 10896.1122 SHAKE stats (type/ave/delta) on step 1725000 - 2 0.957022 6.25255e-06 - 2 104.52 0.000506927 ----------------- Step 1725000 ----- CPU = 26140.2353 (sec) ---------------- -TotEng = -3278.4376 KinEng = 650.0512 Temp = 301.2137 -PotEng = -3928.4887 E_bond = 0.0482 E_angle = 2.5897 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.1619 -E_coul = 27090.1564 E_long = -31757.4450 Press = 530.7932 -Volume = 10662.1975 + 2 0.957016 8.51658e-06 + 2 104.52 0.000542227 +---------------- Step 1725000 ----- CPU = 16462.1796 (sec) ---------------- +TotEng = -3249.0950 KinEng = 647.1339 Temp = 299.8619 +PotEng = -3896.2289 E_bond = 1.1878 E_angle = 0.4523 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.3706 +E_coul = 27125.9050 E_long = -31739.1446 Press = -175.0795 +Volume = 10980.7116 SHAKE stats (type/ave/delta) on step 1730000 - 2 0.956957 8.92797e-06 - 2 104.52 0.000693321 ----------------- Step 1730000 ----- CPU = 26216.4010 (sec) ---------------- -TotEng = -3366.3758 KinEng = 637.4476 Temp = 295.3736 -PotEng = -4003.8234 E_bond = 1.1163 E_angle = 2.0643 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.0498 -E_coul = 26952.0020 E_long = -31757.0557 Press = 1006.3820 -Volume = 10851.9975 + 2 0.956961 9.1399e-06 + 2 104.52 0.000670912 +---------------- Step 1730000 ----- CPU = 16510.4095 (sec) ---------------- +TotEng = -3333.1816 KinEng = 637.4127 Temp = 295.3574 +PotEng = -3970.5943 E_bond = 0.7201 E_angle = 0.8543 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6603 +E_coul = 27006.9373 E_long = -31736.7662 Press = 53.2362 +Volume = 10966.1398 SHAKE stats (type/ave/delta) on step 1735000 - 2 0.957005 1.44372e-05 - 2 104.52 0.00109217 ----------------- Step 1735000 ----- CPU = 26306.6417 (sec) ---------------- -TotEng = -3368.4812 KinEng = 648.5225 Temp = 300.5053 -PotEng = -4017.0037 E_bond = 0.4262 E_angle = 0.9261 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.6490 -E_coul = 26955.4649 E_long = -31754.4699 Press = 221.5872 -Volume = 10908.3175 + 2 0.956999 5.62492e-06 + 2 104.52 0.000444988 +---------------- Step 1735000 ----- CPU = 16559.9227 (sec) ---------------- +TotEng = -3248.0887 KinEng = 657.8599 Temp = 304.8320 +PotEng = -3905.9486 E_bond = 0.5788 E_angle = 0.5189 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.1426 +E_coul = 27152.1055 E_long = -31737.2943 Press = -861.7507 +Volume = 10932.0429 SHAKE stats (type/ave/delta) on step 1740000 - 2 0.956938 5.82406e-06 - 2 104.52 0.000664926 ----------------- Step 1740000 ----- CPU = 26390.3175 (sec) ---------------- -TotEng = -3287.7317 KinEng = 651.3538 Temp = 301.8173 -PotEng = -3939.0855 E_bond = 1.6066 E_angle = 0.5104 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.3145 -E_coul = 27040.9985 E_long = -31755.5155 Press = 208.4326 -Volume = 11070.5301 + 2 0.957037 4.84127e-06 + 2 104.52 0.000442592 +---------------- Step 1740000 ----- CPU = 16608.6604 (sec) ---------------- +TotEng = -3253.3672 KinEng = 641.5434 Temp = 297.2715 +PotEng = -3894.9106 E_bond = 1.0345 E_angle = 1.7651 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.9616 +E_coul = 27150.1108 E_long = -31738.7826 Press = -393.8146 +Volume = 10862.4407 SHAKE stats (type/ave/delta) on step 1745000 - 2 0.957054 7.99551e-06 - 2 104.52 0.000621754 ----------------- Step 1745000 ----- CPU = 26457.1416 (sec) ---------------- -TotEng = -3395.9253 KinEng = 633.1815 Temp = 293.3968 -PotEng = -4029.1068 E_bond = 0.2513 E_angle = 2.5400 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.7940 -E_coul = 26907.5590 E_long = -31756.2511 Press = 789.4514 -Volume = 11070.3871 + 2 0.957005 8.92616e-06 + 2 104.52 0.000900265 +---------------- Step 1745000 ----- CPU = 16656.6113 (sec) ---------------- +TotEng = -3324.9191 KinEng = 614.7187 Temp = 284.8417 +PotEng = -3939.6378 E_bond = 1.1104 E_angle = 2.3925 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2753 +E_coul = 27035.6964 E_long = -31738.1124 Press = 580.1652 +Volume = 10782.4719 SHAKE stats (type/ave/delta) on step 1750000 - 2 0.95702 5.2772e-06 - 2 104.52 0.000477447 ----------------- Step 1750000 ----- CPU = 26537.1551 (sec) ---------------- -TotEng = -3316.9438 KinEng = 641.4970 Temp = 297.2499 -PotEng = -3958.4408 E_bond = 0.2171 E_angle = 1.2114 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.4665 -E_coul = 27084.7536 E_long = -31753.0895 Press = -636.4336 -Volume = 11010.1651 + 2 0.957009 4.48207e-06 + 2 104.52 0.0004101 +---------------- Step 1750000 ----- CPU = 16704.8561 (sec) ---------------- +TotEng = -3294.3613 KinEng = 638.4990 Temp = 295.8608 +PotEng = -3932.8603 E_bond = 1.1601 E_angle = 4.2040 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9824 +E_coul = 27067.3863 E_long = -31734.5931 Press = -258.8826 +Volume = 11101.7524 SHAKE stats (type/ave/delta) on step 1755000 - 2 0.957018 9.12345e-06 - 2 104.52 0.000625329 ----------------- Step 1755000 ----- CPU = 26622.7739 (sec) ---------------- -TotEng = -3316.1610 KinEng = 629.7543 Temp = 291.8087 -PotEng = -3945.9154 E_bond = 0.5024 E_angle = 1.2686 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.2029 -E_coul = 27099.8849 E_long = -31756.7743 Press = -850.7965 -Volume = 11045.4352 + 2 0.957061 8.15186e-06 + 2 104.52 0.000655715 +---------------- Step 1755000 ----- CPU = 16750.4031 (sec) ---------------- +TotEng = -3208.6172 KinEng = 652.1765 Temp = 302.1985 +PotEng = -3860.7937 E_bond = 0.9047 E_angle = 2.0702 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.7521 +E_coul = 27182.9687 E_long = -31735.4894 Press = -603.7459 +Volume = 11131.7482 SHAKE stats (type/ave/delta) on step 1760000 - 2 0.956997 9.44611e-06 - 2 104.52 0.000690277 ----------------- Step 1760000 ----- CPU = 26697.8596 (sec) ---------------- -TotEng = -3222.1817 KinEng = 667.2477 Temp = 309.1820 -PotEng = -3889.4294 E_bond = 0.7780 E_angle = 2.8822 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.2084 -E_coul = 27184.6254 E_long = -31754.9234 Press = -609.6090 -Volume = 11211.1496 + 2 0.957042 5.52322e-06 + 2 104.52 0.000393878 +---------------- Step 1760000 ----- CPU = 16797.0703 (sec) ---------------- +TotEng = -3330.8147 KinEng = 623.4775 Temp = 288.9003 +PotEng = -3954.2922 E_bond = 0.6344 E_angle = 2.2195 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7195 +E_coul = 27020.4823 E_long = -31735.3478 Press = 858.5604 +Volume = 10648.2618 SHAKE stats (type/ave/delta) on step 1765000 - 2 0.956929 9.8017e-06 - 2 104.52 0.000964153 ----------------- Step 1765000 ----- CPU = 26761.3301 (sec) ---------------- -TotEng = -3319.9910 KinEng = 609.9852 Temp = 282.6483 -PotEng = -3929.9762 E_bond = 0.2753 E_angle = 0.8997 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.0327 -E_coul = 27106.9247 E_long = -31755.1087 Press = -586.4163 -Volume = 11037.5772 + 2 0.957008 5.88549e-06 + 2 104.52 0.000577457 +---------------- Step 1765000 ----- CPU = 16843.1211 (sec) ---------------- +TotEng = -3297.7730 KinEng = 641.7639 Temp = 297.3736 +PotEng = -3939.5369 E_bond = 1.3918 E_angle = 2.3098 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.0247 +E_coul = 26969.8353 E_long = -31734.0985 Press = 1300.5244 +Volume = 11139.9642 SHAKE stats (type/ave/delta) on step 1770000 - 2 0.957031 7.60625e-06 - 2 104.52 0.000839652 ----------------- Step 1770000 ----- CPU = 26830.5277 (sec) ---------------- -TotEng = -3321.7320 KinEng = 650.1599 Temp = 301.2640 -PotEng = -3971.8918 E_bond = 0.8511 E_angle = 1.4483 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.1100 -E_coul = 27053.2839 E_long = -31756.5851 Press = -117.9544 -Volume = 10927.5843 + 2 0.956997 5.63067e-06 + 2 104.52 0.000516422 +---------------- Step 1770000 ----- CPU = 16887.3766 (sec) ---------------- +TotEng = -3306.2721 KinEng = 632.7746 Temp = 293.2082 +PotEng = -3939.0466 E_bond = 0.7999 E_angle = 0.4666 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.9591 +E_coul = 27103.5901 E_long = -31737.8624 Press = -934.4849 +Volume = 11229.0782 SHAKE stats (type/ave/delta) on step 1775000 - 2 0.957005 8.14873e-06 - 2 104.52 0.000728753 ----------------- Step 1775000 ----- CPU = 26914.5644 (sec) ---------------- -TotEng = -3312.6982 KinEng = 648.7077 Temp = 300.5912 -PotEng = -3961.4059 E_bond = 0.4900 E_angle = 0.5148 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.0043 -E_coul = 27032.1816 E_long = -31757.5966 Press = 320.0898 -Volume = 10986.9999 + 2 0.957008 1.30721e-05 + 2 104.52 0.000728545 +---------------- Step 1775000 ----- CPU = 16930.8307 (sec) ---------------- +TotEng = -3299.7738 KinEng = 652.9927 Temp = 302.5767 +PotEng = -3952.7665 E_bond = 1.1442 E_angle = 1.0585 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5996 +E_coul = 27034.2469 E_long = -31737.8157 Press = 155.4287 +Volume = 10940.9096 SHAKE stats (type/ave/delta) on step 1780000 - 2 0.957029 1.19732e-05 - 2 104.52 0.000920808 ----------------- Step 1780000 ----- CPU = 26983.7463 (sec) ---------------- -TotEng = -3268.0312 KinEng = 636.1559 Temp = 294.7750 -PotEng = -3904.1871 E_bond = 0.0341 E_angle = 1.3259 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9490 -E_coul = 27111.5613 E_long = -31753.0575 Press = 359.9906 -Volume = 10869.1183 + 2 0.957052 5.12079e-06 + 2 104.52 0.000489961 +---------------- Step 1780000 ----- CPU = 16977.2833 (sec) ---------------- +TotEng = -3334.0401 KinEng = 629.0783 Temp = 291.4955 +PotEng = -3963.1184 E_bond = 1.0971 E_angle = 0.7422 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.8777 +E_coul = 26993.9302 E_long = -31739.7657 Press = 627.0998 +Volume = 11065.5922 SHAKE stats (type/ave/delta) on step 1785000 - 2 0.95696 1.10968e-05 - 2 104.52 0.000871376 ----------------- Step 1785000 ----- CPU = 27051.3256 (sec) ---------------- -TotEng = -3267.5464 KinEng = 645.9511 Temp = 299.3138 -PotEng = -3913.4974 E_bond = 0.0474 E_angle = 1.0593 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.3719 -E_coul = 27130.2254 E_long = -31757.2013 Press = -284.8651 -Volume = 10993.6673 + 2 0.95703 1.01247e-05 + 2 104.52 0.00110197 +---------------- Step 1785000 ----- CPU = 17024.2079 (sec) ---------------- +TotEng = -3268.2687 KinEng = 648.4335 Temp = 300.4641 +PotEng = -3916.7023 E_bond = 0.8788 E_angle = 0.4020 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.1145 +E_coul = 27128.3985 E_long = -31736.4961 Press = -602.2326 +Volume = 11026.5487 SHAKE stats (type/ave/delta) on step 1790000 - 2 0.957016 5.87981e-06 - 2 104.52 0.000598537 ----------------- Step 1790000 ----- CPU = 27115.4603 (sec) ---------------- -TotEng = -3210.6171 KinEng = 695.6874 Temp = 322.3601 -PotEng = -3906.3045 E_bond = 0.3155 E_angle = 0.5593 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.5430 -E_coul = 27141.0915 E_long = -31754.8137 Press = -374.6314 -Volume = 11200.7664 + 2 0.956999 1.71471e-05 + 2 104.52 0.00134014 +---------------- Step 1790000 ----- CPU = 17071.3150 (sec) ---------------- +TotEng = -3271.9441 KinEng = 649.4105 Temp = 300.9168 +PotEng = -3921.3546 E_bond = 0.6489 E_angle = 0.6422 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.5250 +E_coul = 27066.0299 E_long = -31736.2006 Press = 195.8166 +Volume = 11015.5383 SHAKE stats (type/ave/delta) on step 1795000 - 2 0.956939 7.62129e-06 - 2 104.52 0.000752175 ----------------- Step 1795000 ----- CPU = 27189.9107 (sec) ---------------- -TotEng = -3244.0928 KinEng = 642.5812 Temp = 297.7523 -PotEng = -3886.6740 E_bond = 0.4590 E_angle = 3.1441 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.7553 -E_coul = 27155.8498 E_long = -31753.8821 Press = -241.6810 -Volume = 10956.2272 + 2 0.956991 7.36077e-06 + 2 104.52 0.000858324 +---------------- Step 1795000 ----- CPU = 17119.1112 (sec) ---------------- +TotEng = -3276.5782 KinEng = 642.8745 Temp = 297.8882 +PotEng = -3919.4527 E_bond = 0.7846 E_angle = 1.2278 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.0250 +E_coul = 27126.7365 E_long = -31736.2267 Press = -419.9070 +Volume = 10814.9297 SHAKE stats (type/ave/delta) on step 1800000 - 2 0.956982 9.30525e-06 - 2 104.52 0.000543779 ----------------- Step 1800000 ----- CPU = 27254.8807 (sec) ---------------- -TotEng = -3330.4887 KinEng = 653.2384 Temp = 302.6905 -PotEng = -3983.7271 E_bond = 0.3124 E_angle = 2.0041 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.8826 -E_coul = 27023.6164 E_long = -31753.5426 Press = 20.4027 -Volume = 10852.8232 + 2 0.957013 7.83633e-06 + 2 104.52 0.000615347 +---------------- Step 1800000 ----- CPU = 17165.8301 (sec) ---------------- +TotEng = -3294.1251 KinEng = 641.5546 Temp = 297.2766 +PotEng = -3935.6797 E_bond = 1.2994 E_angle = 0.9763 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.8829 +E_coul = 27056.5657 E_long = -31736.4040 Press = 273.2838 +Volume = 10915.7875 SHAKE stats (type/ave/delta) on step 1805000 - 2 0.957007 6.69289e-06 - 2 104.52 0.000466852 ----------------- Step 1805000 ----- CPU = 27331.4149 (sec) ---------------- -TotEng = -3291.8426 KinEng = 634.6874 Temp = 294.0946 -PotEng = -3926.5301 E_bond = 0.8686 E_angle = 1.5736 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.3629 -E_coul = 27073.1290 E_long = -31753.4642 Press = 395.1757 -Volume = 11019.4170 + 2 0.957078 1.73766e-05 + 2 104.52 0.00142302 +---------------- Step 1805000 ----- CPU = 17213.0602 (sec) ---------------- +TotEng = -3245.4740 KinEng = 672.8447 Temp = 311.7755 +PotEng = -3918.3187 E_bond = 1.1446 E_angle = 1.2507 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.0414 +E_coul = 27084.5350 E_long = -31736.2904 Press = -0.5234 +Volume = 11053.9931 SHAKE stats (type/ave/delta) on step 1810000 - 2 0.95705 1.53746e-05 - 2 104.52 0.00139673 ----------------- Step 1810000 ----- CPU = 27402.6387 (sec) ---------------- -TotEng = -3345.1919 KinEng = 639.2273 Temp = 296.1982 -PotEng = -3984.4192 E_bond = 0.7243 E_angle = 2.4185 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0793 -E_coul = 27017.6595 E_long = -31752.3007 Press = -685.2435 -Volume = 11086.3905 + 2 0.957023 4.81195e-06 + 2 104.52 0.000448163 +---------------- Step 1810000 ----- CPU = 17259.8958 (sec) ---------------- +TotEng = -3293.3350 KinEng = 675.9787 Temp = 313.2277 +PotEng = -3969.3137 E_bond = 1.6329 E_angle = 1.8763 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2795 +E_coul = 27046.7499 E_long = -31736.8523 Press = -141.9181 +Volume = 10760.1549 SHAKE stats (type/ave/delta) on step 1815000 - 2 0.95699 1.13087e-05 - 2 104.52 0.00145407 ----------------- Step 1815000 ----- CPU = 27451.5791 (sec) ---------------- -TotEng = -3309.1656 KinEng = 630.5653 Temp = 292.1845 -PotEng = -3939.7309 E_bond = 0.0902 E_angle = 1.5663 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.2750 -E_coul = 27037.3388 E_long = -31756.0012 Press = 402.5290 -Volume = 11158.3701 + 2 0.956948 9.02247e-06 + 2 104.52 0.000863961 +---------------- Step 1815000 ----- CPU = 17306.5099 (sec) ---------------- +TotEng = -3333.7414 KinEng = 637.1420 Temp = 295.2319 +PotEng = -3970.8834 E_bond = 0.3092 E_angle = 4.6374 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.7623 +E_coul = 27075.2320 E_long = -31736.8242 Press = -1317.7367 +Volume = 10840.0922 SHAKE stats (type/ave/delta) on step 1820000 - 2 0.956995 6.76677e-06 - 2 104.52 0.000524668 ----------------- Step 1820000 ----- CPU = 27533.4894 (sec) ---------------- -TotEng = -3264.5466 KinEng = 670.6433 Temp = 310.7554 -PotEng = -3935.1899 E_bond = 0.5693 E_angle = 0.9803 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.4402 -E_coul = 27080.7546 E_long = -31753.9343 Press = 148.5392 -Volume = 10990.0018 + 2 0.95696 7.16269e-06 + 2 104.52 0.000788439 +---------------- Step 1820000 ----- CPU = 17353.5675 (sec) ---------------- +TotEng = -3336.9215 KinEng = 644.9584 Temp = 298.8538 +PotEng = -3981.8799 E_bond = 2.6366 E_angle = 1.1463 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5328 +E_coul = 27004.2849 E_long = -31738.4805 Press = 308.2947 +Volume = 10815.3377 SHAKE stats (type/ave/delta) on step 1825000 - 2 0.957032 6.96079e-06 - 2 104.52 0.000486036 ----------------- Step 1825000 ----- CPU = 27612.8793 (sec) ---------------- -TotEng = -3275.0068 KinEng = 640.4218 Temp = 296.7517 -PotEng = -3915.4286 E_bond = 1.3549 E_angle = 2.7751 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.7272 -E_coul = 27090.9346 E_long = -31754.2203 Press = 43.6708 -Volume = 11270.9338 + 2 0.957 5.48962e-06 + 2 104.52 0.000404879 +---------------- Step 1825000 ----- CPU = 17402.3460 (sec) ---------------- +TotEng = -3303.5278 KinEng = 628.0178 Temp = 291.0041 +PotEng = -3931.5456 E_bond = 0.9585 E_angle = 4.0375 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3253 +E_coul = 27083.1149 E_long = -31738.9818 Press = -428.7272 +Volume = 10895.7381 SHAKE stats (type/ave/delta) on step 1830000 - 2 0.956971 5.59389e-06 - 2 104.52 0.000452625 ----------------- Step 1830000 ----- CPU = 27680.8299 (sec) ---------------- -TotEng = -3296.8774 KinEng = 644.6319 Temp = 298.7025 -PotEng = -3941.5093 E_bond = 0.2194 E_angle = 2.1992 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5597 -E_coul = 27039.0508 E_long = -31755.5384 Press = 594.4294 -Volume = 11015.8735 + 2 0.957009 7.99228e-06 + 2 104.52 0.000503309 +---------------- Step 1830000 ----- CPU = 17450.7504 (sec) ---------------- +TotEng = -3287.1961 KinEng = 633.5809 Temp = 293.5818 +PotEng = -3920.7770 E_bond = 1.5339 E_angle = 3.4434 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 652.2019 +E_coul = 27156.7959 E_long = -31734.7521 Press = -1475.7429 +Volume = 10849.9248 SHAKE stats (type/ave/delta) on step 1835000 - 2 0.957 5.88482e-06 - 2 104.52 0.000463851 ----------------- Step 1835000 ----- CPU = 27742.5423 (sec) ---------------- -TotEng = -3249.0334 KinEng = 639.7787 Temp = 296.4537 -PotEng = -3888.8121 E_bond = 0.2792 E_angle = 2.7131 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.4733 -E_coul = 27130.1373 E_long = -31755.4150 Press = -38.0041 -Volume = 11238.0689 + 2 0.957042 5.88317e-06 + 2 104.52 0.000508966 +---------------- Step 1835000 ----- CPU = 17498.9376 (sec) ---------------- +TotEng = -3274.4192 KinEng = 691.1193 Temp = 320.2434 +PotEng = -3965.5385 E_bond = 0.9019 E_angle = 1.6179 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.0811 +E_coul = 26999.7360 E_long = -31737.8753 Press = 438.2655 +Volume = 11020.3809 SHAKE stats (type/ave/delta) on step 1840000 - 2 0.956976 1.04797e-05 - 2 104.52 0.000687523 ----------------- Step 1840000 ----- CPU = 27819.2110 (sec) ---------------- -TotEng = -3274.8677 KinEng = 631.6885 Temp = 292.7050 -PotEng = -3906.5562 E_bond = 2.4244 E_angle = 1.8557 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.3693 -E_coul = 27102.9145 E_long = -31754.1202 Press = 473.6008 -Volume = 11001.0061 + 2 0.956974 8.643e-06 + 2 104.52 0.000531554 +---------------- Step 1840000 ----- CPU = 17546.5030 (sec) ---------------- +TotEng = -3307.5453 KinEng = 635.9209 Temp = 294.6661 +PotEng = -3943.4662 E_bond = 2.4841 E_angle = 2.2271 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6697 +E_coul = 27030.2576 E_long = -31737.1047 Press = 612.1552 +Volume = 10833.4780 SHAKE stats (type/ave/delta) on step 1845000 - 2 0.957013 4.84677e-06 - 2 104.52 0.000357606 ----------------- Step 1845000 ----- CPU = 27896.0504 (sec) ---------------- -TotEng = -3319.6420 KinEng = 651.5521 Temp = 301.9092 -PotEng = -3971.1941 E_bond = 0.3747 E_angle = 1.5598 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3987 -E_coul = 27026.7735 E_long = -31755.3008 Press = 79.8126 -Volume = 10869.3783 + 2 0.956948 5.17103e-06 + 2 104.52 0.000408615 +---------------- Step 1845000 ----- CPU = 17594.6604 (sec) ---------------- +TotEng = -3246.3617 KinEng = 653.7057 Temp = 302.9071 +PotEng = -3900.0675 E_bond = 1.4313 E_angle = 4.5167 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 656.7115 +E_coul = 27175.9251 E_long = -31738.6520 Press = -1427.1110 +Volume = 11135.8353 SHAKE stats (type/ave/delta) on step 1850000 - 2 0.957019 1.18601e-05 - 2 104.52 0.000803444 ----------------- Step 1850000 ----- CPU = 27965.9284 (sec) ---------------- -TotEng = -3198.7131 KinEng = 672.8224 Temp = 311.7652 -PotEng = -3871.5355 E_bond = 0.4189 E_angle = 0.4030 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.5789 -E_coul = 27201.3859 E_long = -31753.3222 Press = -765.9119 -Volume = 11109.5252 + 2 0.956963 1.0239e-05 + 2 104.52 0.000685449 +---------------- Step 1850000 ----- CPU = 17642.7636 (sec) ---------------- +TotEng = -3329.8404 KinEng = 655.6435 Temp = 303.8050 +PotEng = -3985.4839 E_bond = 1.8494 E_angle = 1.3418 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.5444 +E_coul = 26967.7191 E_long = -31737.9386 Press = 417.1159 +Volume = 11085.6671 SHAKE stats (type/ave/delta) on step 1855000 - 2 0.95704 7.66556e-06 - 2 104.52 0.000615605 ----------------- Step 1855000 ----- CPU = 28038.3789 (sec) ---------------- -TotEng = -3290.7388 KinEng = 623.2793 Temp = 288.8084 -PotEng = -3914.0181 E_bond = 0.1170 E_angle = 0.8877 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7158 -E_coul = 27123.2989 E_long = -31755.0376 Press = -345.8591 -Volume = 11117.3086 + 2 0.956979 1.42221e-05 + 2 104.52 0.000948358 +---------------- Step 1855000 ----- CPU = 17690.7763 (sec) ---------------- +TotEng = -3323.2342 KinEng = 650.9825 Temp = 301.6452 +PotEng = -3974.2167 E_bond = 3.3286 E_angle = 0.6137 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.1923 +E_coul = 26994.2040 E_long = -31734.5553 Press = -257.3238 +Volume = 11211.6839 SHAKE stats (type/ave/delta) on step 1860000 - 2 0.956977 5.97034e-06 - 2 104.52 0.000651121 ----------------- Step 1860000 ----- CPU = 28126.3383 (sec) ---------------- -TotEng = -3328.8683 KinEng = 640.9391 Temp = 296.9914 -PotEng = -3969.8074 E_bond = 0.8188 E_angle = 0.9250 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.9418 -E_coul = 27043.0512 E_long = -31756.5442 Press = -581.3758 -Volume = 11072.0615 + 2 0.957029 6.68623e-06 + 2 104.52 0.000456937 +---------------- Step 1860000 ----- CPU = 17739.9150 (sec) ---------------- +TotEng = -3303.9390 KinEng = 664.4305 Temp = 307.8766 +PotEng = -3968.3695 E_bond = 0.7278 E_angle = 0.8487 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.6166 +E_coul = 26988.0245 E_long = -31735.5870 Press = 499.6088 +Volume = 11056.7880 SHAKE stats (type/ave/delta) on step 1865000 - 2 0.956984 7.48569e-06 - 2 104.52 0.000486435 ----------------- Step 1865000 ----- CPU = 28195.9186 (sec) ---------------- -TotEng = -3281.7842 KinEng = 654.6748 Temp = 303.3561 -PotEng = -3936.4590 E_bond = 0.1784 E_angle = 2.1611 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.5381 -E_coul = 27107.4515 E_long = -31754.7881 Press = -629.3624 -Volume = 11031.9695 + 2 0.95699 5.25444e-06 + 2 104.52 0.000516341 +---------------- Step 1865000 ----- CPU = 17788.0477 (sec) ---------------- +TotEng = -3257.5787 KinEng = 660.1926 Temp = 305.9129 +PotEng = -3917.7713 E_bond = 1.5893 E_angle = 0.3071 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1260 +E_coul = 27080.4087 E_long = -31735.2024 Press = 205.0816 +Volume = 11068.0230 SHAKE stats (type/ave/delta) on step 1870000 - 2 0.956994 4.83943e-06 - 2 104.52 0.000431083 ----------------- Step 1870000 ----- CPU = 28260.8289 (sec) ---------------- -TotEng = -3298.6625 KinEng = 644.0867 Temp = 298.4499 -PotEng = -3942.7492 E_bond = 0.5130 E_angle = 0.9629 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.9130 -E_coul = 27070.2558 E_long = -31756.3940 Press = 128.9703 -Volume = 10940.2209 + 2 0.956993 4.42897e-06 + 2 104.52 0.000432226 +---------------- Step 1870000 ----- CPU = 17836.2293 (sec) ---------------- +TotEng = -3316.5068 KinEng = 653.2475 Temp = 302.6947 +PotEng = -3969.7543 E_bond = 1.7120 E_angle = 2.6960 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8528 +E_coul = 27012.0650 E_long = -31737.0800 Press = 219.9920 +Volume = 10874.1728 SHAKE stats (type/ave/delta) on step 1875000 - 2 0.957008 4.46698e-06 - 2 104.52 0.00044493 ----------------- Step 1875000 ----- CPU = 28331.3619 (sec) ---------------- -TotEng = -3307.7694 KinEng = 647.1483 Temp = 299.8686 -PotEng = -3954.9177 E_bond = 1.4188 E_angle = 2.1791 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.8586 -E_coul = 27060.4611 E_long = -31754.8353 Press = -238.4263 -Volume = 10849.9488 + 2 0.957034 7.57984e-06 + 2 104.52 0.000579246 +---------------- Step 1875000 ----- CPU = 17883.9462 (sec) ---------------- +TotEng = -3300.7782 KinEng = 641.9893 Temp = 297.4780 +PotEng = -3942.7674 E_bond = 1.0898 E_angle = 1.1916 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4294 +E_coul = 27040.2929 E_long = -31736.7712 Press = -13.7910 +Volume = 11058.9377 SHAKE stats (type/ave/delta) on step 1880000 - 2 0.956997 1.64757e-05 - 2 104.52 0.0012384 ----------------- Step 1880000 ----- CPU = 28385.5927 (sec) ---------------- -TotEng = -3285.7743 KinEng = 686.6814 Temp = 318.1870 -PotEng = -3972.4557 E_bond = 0.0765 E_angle = 2.9689 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.0982 -E_coul = 27001.0822 E_long = -31754.6815 Press = 447.7796 -Volume = 11045.5164 + 2 0.956947 8.79465e-06 + 2 104.52 0.000800969 +---------------- Step 1880000 ----- CPU = 17928.8938 (sec) ---------------- +TotEng = -3327.7515 KinEng = 649.2890 Temp = 300.8605 +PotEng = -3977.0405 E_bond = 1.1565 E_angle = 2.2769 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.8438 +E_coul = 26956.7691 E_long = -31739.0868 Press = 1282.5198 +Volume = 10784.6532 SHAKE stats (type/ave/delta) on step 1885000 - 2 0.957048 6.71329e-06 - 2 104.52 0.00060144 ----------------- Step 1885000 ----- CPU = 28453.6777 (sec) ---------------- -TotEng = -3284.4731 KinEng = 648.6610 Temp = 300.5695 -PotEng = -3933.1341 E_bond = 0.8740 E_angle = 0.7706 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.3751 -E_coul = 27085.8015 E_long = -31752.9554 Press = 189.7169 -Volume = 10773.3722 + 2 0.957029 5.58641e-06 + 2 104.52 0.000488078 +---------------- Step 1885000 ----- CPU = 17974.6844 (sec) ---------------- +TotEng = -3350.8283 KinEng = 603.3595 Temp = 279.5782 +PotEng = -3954.1878 E_bond = 1.9558 E_angle = 2.2053 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.3332 +E_coul = 27032.1533 E_long = -31737.8354 Press = 38.9917 +Volume = 10809.1722 SHAKE stats (type/ave/delta) on step 1890000 - 2 0.957037 1.07983e-05 - 2 104.52 0.000861084 ----------------- Step 1890000 ----- CPU = 28529.1629 (sec) ---------------- -TotEng = -3250.4471 KinEng = 690.2106 Temp = 319.8223 -PotEng = -3940.6576 E_bond = 0.5399 E_angle = 2.7270 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9472 -E_coul = 27075.0799 E_long = -31754.9516 Press = 214.3553 -Volume = 11053.1800 + 2 0.95698 5.78715e-06 + 2 104.52 0.000497769 +---------------- Step 1890000 ----- CPU = 18021.1274 (sec) ---------------- +TotEng = -3295.4616 KinEng = 666.9202 Temp = 309.0303 +PotEng = -3962.3819 E_bond = 1.9518 E_angle = 1.5052 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.7196 +E_coul = 26968.5778 E_long = -31737.1363 Press = 1234.1435 +Volume = 10908.3814 SHAKE stats (type/ave/delta) on step 1895000 - 2 0.956967 7.93085e-06 - 2 104.52 0.000646256 ----------------- Step 1895000 ----- CPU = 28600.5034 (sec) ---------------- -TotEng = -3332.7688 KinEng = 672.2248 Temp = 311.4882 -PotEng = -4004.9936 E_bond = 0.8685 E_angle = 6.0736 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 823.2234 -E_coul = 26920.9621 E_long = -31756.1212 Press = 1149.9107 -Volume = 10948.6895 + 2 0.956997 1.08629e-05 + 2 104.52 0.000810739 +---------------- Step 1895000 ----- CPU = 18065.5895 (sec) ---------------- +TotEng = -3330.7965 KinEng = 612.1902 Temp = 283.6700 +PotEng = -3942.9867 E_bond = 0.8763 E_angle = 1.4053 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.6997 +E_coul = 27086.5161 E_long = -31737.4842 Press = -298.1072 +Volume = 10783.9115 SHAKE stats (type/ave/delta) on step 1900000 - 2 0.956994 9.47871e-06 - 2 104.52 0.000624046 ----------------- Step 1900000 ----- CPU = 28668.2986 (sec) ---------------- -TotEng = -3279.0303 KinEng = 651.2325 Temp = 301.7611 -PotEng = -3930.2628 E_bond = 1.1441 E_angle = 2.3914 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.1237 -E_coul = 27091.1420 E_long = -31755.0641 Press = -124.6208 -Volume = 10955.4003 + 2 0.956963 4.97044e-06 + 2 104.52 0.000485627 +---------------- Step 1900000 ----- CPU = 18110.7668 (sec) ---------------- +TotEng = -3307.9336 KinEng = 651.4661 Temp = 301.8693 +PotEng = -3959.3996 E_bond = 0.5939 E_angle = 0.5695 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.8999 +E_coul = 27013.6812 E_long = -31740.1443 Press = 676.9874 +Volume = 10889.1152 SHAKE stats (type/ave/delta) on step 1905000 - 2 0.957013 7.68998e-06 - 2 104.52 0.000603995 ----------------- Step 1905000 ----- CPU = 28731.8225 (sec) ---------------- -TotEng = -3322.8069 KinEng = 653.6984 Temp = 302.9037 -PotEng = -3976.5053 E_bond = 0.6626 E_angle = 1.6956 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.6440 -E_coul = 27054.3170 E_long = -31752.8245 Press = -541.9976 -Volume = 10912.0413 + 2 0.957027 1.29693e-05 + 2 104.52 0.00113969 +---------------- Step 1905000 ----- CPU = 18158.5080 (sec) ---------------- +TotEng = -3311.4547 KinEng = 620.7947 Temp = 287.6571 +PotEng = -3932.2494 E_bond = 0.2361 E_angle = 1.6242 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.8819 +E_coul = 27104.2986 E_long = -31736.2902 Press = -391.0350 +Volume = 10739.4901 SHAKE stats (type/ave/delta) on step 1910000 - 2 0.957039 4.56237e-06 - 2 104.52 0.00049379 ----------------- Step 1910000 ----- CPU = 28805.4929 (sec) ---------------- -TotEng = -3257.9098 KinEng = 657.5751 Temp = 304.7000 -PotEng = -3915.4849 E_bond = 0.9375 E_angle = 1.5442 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.3321 -E_coul = 27112.6181 E_long = -31755.9168 Press = -68.3145 -Volume = 10941.5935 + 2 0.95706 8.61314e-06 + 2 104.52 0.000527818 +---------------- Step 1910000 ----- CPU = 18206.9930 (sec) ---------------- +TotEng = -3347.6901 KinEng = 612.9644 Temp = 284.0288 +PotEng = -3960.6545 E_bond = 2.6058 E_angle = 0.9025 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.8038 +E_coul = 27104.2252 E_long = -31736.1918 Press = -1642.2574 +Volume = 10947.7446 SHAKE stats (type/ave/delta) on step 1915000 - 2 0.956968 8.64283e-06 - 2 104.52 0.00113216 ----------------- Step 1915000 ----- CPU = 28866.7288 (sec) ---------------- -TotEng = -3243.9573 KinEng = 670.7618 Temp = 310.8103 -PotEng = -3914.7191 E_bond = 1.3493 E_angle = 0.8332 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7467 -E_coul = 27114.1258 E_long = -31754.7741 Press = -178.0315 -Volume = 11232.7482 + 2 0.957011 5.38254e-06 + 2 104.52 0.000493962 +---------------- Step 1915000 ----- CPU = 18255.9825 (sec) ---------------- +TotEng = -3339.9438 KinEng = 635.4252 Temp = 294.4365 +PotEng = -3975.3691 E_bond = 2.8409 E_angle = 2.4007 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.3271 +E_coul = 26951.5830 E_long = -31737.5208 Press = 546.7694 +Volume = 11046.2342 SHAKE stats (type/ave/delta) on step 1920000 - 2 0.957012 9.44075e-06 - 2 104.52 0.000503064 ----------------- Step 1920000 ----- CPU = 28930.9811 (sec) ---------------- -TotEng = -3349.2938 KinEng = 647.2399 Temp = 299.9110 -PotEng = -3996.5338 E_bond = 2.0207 E_angle = 0.9930 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.2840 -E_coul = 26999.5337 E_long = -31753.3652 Press = 45.7202 -Volume = 10903.1166 + 2 0.957003 6.73837e-06 + 2 104.52 0.000487341 +---------------- Step 1920000 ----- CPU = 18304.9727 (sec) ---------------- +TotEng = -3269.4937 KinEng = 658.2411 Temp = 305.0086 +PotEng = -3927.7347 E_bond = 1.9845 E_angle = 2.4380 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.2565 +E_coul = 27055.0969 E_long = -31735.5106 Press = 728.5068 +Volume = 10832.7312 SHAKE stats (type/ave/delta) on step 1925000 - 2 0.956942 5.2009e-06 - 2 104.52 0.000550075 ----------------- Step 1925000 ----- CPU = 29012.5871 (sec) ---------------- -TotEng = -3226.9472 KinEng = 673.6219 Temp = 312.1356 -PotEng = -3900.5691 E_bond = 0.8358 E_angle = 2.0163 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.5284 -E_coul = 27120.7028 E_long = -31755.6525 Press = -78.6209 -Volume = 11109.3412 + 2 0.956978 6.68442e-06 + 2 104.52 0.000657959 +---------------- Step 1925000 ----- CPU = 18352.7388 (sec) ---------------- +TotEng = -3329.8488 KinEng = 621.4757 Temp = 287.9727 +PotEng = -3951.3245 E_bond = 0.5595 E_angle = 1.6438 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6665 +E_coul = 27058.9863 E_long = -31737.1805 Press = -530.2923 +Volume = 11063.1986 SHAKE stats (type/ave/delta) on step 1930000 - 2 0.956961 8.21372e-06 - 2 104.52 0.000651323 ----------------- Step 1930000 ----- CPU = 29105.8933 (sec) ---------------- -TotEng = -3249.7676 KinEng = 634.0492 Temp = 293.7988 -PotEng = -3883.8168 E_bond = 1.5074 E_angle = 0.3308 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.8382 -E_coul = 27174.3200 E_long = -31755.8132 Press = 78.9768 -Volume = 10871.2416 + 2 0.957011 4.84113e-06 + 2 104.52 0.000477614 +---------------- Step 1930000 ----- CPU = 18399.4244 (sec) ---------------- +TotEng = -3371.5053 KinEng = 650.9721 Temp = 301.6404 +PotEng = -4022.4774 E_bond = 0.6302 E_angle = 2.2228 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.0510 +E_coul = 26930.3554 E_long = -31735.7369 Press = -17.6381 +Volume = 11040.9196 SHAKE stats (type/ave/delta) on step 1935000 - 2 0.956989 6.90837e-06 - 2 104.52 0.000607843 ----------------- Step 1935000 ----- CPU = 29170.8181 (sec) ---------------- -TotEng = -3256.8487 KinEng = 642.0550 Temp = 297.5085 -PotEng = -3898.9037 E_bond = 0.4486 E_angle = 1.8225 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.7264 -E_coul = 27151.8372 E_long = -31754.7384 Press = 91.1159 -Volume = 10756.6223 + 2 0.95703 7.28535e-06 + 2 104.52 0.000573541 +---------------- Step 1935000 ----- CPU = 18447.3285 (sec) ---------------- +TotEng = -3241.2551 KinEng = 666.0673 Temp = 308.6350 +PotEng = -3907.3224 E_bond = 2.7455 E_angle = 2.2689 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 656.8306 +E_coul = 27168.4006 E_long = -31737.5681 Press = -1188.2598 +Volume = 11030.5777 SHAKE stats (type/ave/delta) on step 1940000 - 2 0.957044 5.15261e-06 - 2 104.52 0.000408907 ----------------- Step 1940000 ----- CPU = 29243.3149 (sec) ---------------- -TotEng = -3260.3120 KinEng = 645.7028 Temp = 299.1988 -PotEng = -3906.0148 E_bond = 1.1628 E_angle = 1.7286 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.5105 -E_coul = 27053.6647 E_long = -31755.0815 Press = 1487.6943 -Volume = 10879.7043 + 2 0.957051 7.82625e-06 + 2 104.52 0.000507891 +---------------- Step 1940000 ----- CPU = 18496.0545 (sec) ---------------- +TotEng = -3325.7232 KinEng = 623.0256 Temp = 288.6908 +PotEng = -3948.7488 E_bond = 0.6834 E_angle = 1.2674 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6518 +E_coul = 27069.1768 E_long = -31738.5282 Press = -530.7905 +Volume = 11051.2344 SHAKE stats (type/ave/delta) on step 1945000 - 2 0.957047 1.61623e-05 - 2 104.52 0.00156599 ----------------- Step 1945000 ----- CPU = 29320.2764 (sec) ---------------- -TotEng = -3264.5131 KinEng = 667.9384 Temp = 309.5021 -PotEng = -3932.4515 E_bond = 0.9841 E_angle = 1.7011 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.3281 -E_coul = 27095.1550 E_long = -31755.6199 Press = -61.4933 -Volume = 10894.6422 + 2 0.957041 7.47425e-06 + 2 104.52 0.000414658 +---------------- Step 1945000 ----- CPU = 18543.9420 (sec) ---------------- +TotEng = -3327.9664 KinEng = 616.9613 Temp = 285.8808 +PotEng = -3944.9277 E_bond = 0.9088 E_angle = 0.5895 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.0182 +E_coul = 27055.8648 E_long = -31736.3090 Press = 604.8628 +Volume = 10616.5594 SHAKE stats (type/ave/delta) on step 1950000 - 2 0.957016 2.72562e-05 - 2 104.52 0.00166511 ----------------- Step 1950000 ----- CPU = 29408.2506 (sec) ---------------- -TotEng = -3281.7730 KinEng = 654.6728 Temp = 303.3552 -PotEng = -3936.4458 E_bond = 0.5163 E_angle = 0.7763 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.9786 -E_coul = 27080.2528 E_long = -31754.9698 Press = -192.2659 -Volume = 11025.3772 + 2 0.956999 7.69569e-06 + 2 104.52 0.000579507 +---------------- Step 1950000 ----- CPU = 18591.8830 (sec) ---------------- +TotEng = -3320.3166 KinEng = 657.1211 Temp = 304.4897 +PotEng = -3977.4377 E_bond = 0.2219 E_angle = 2.9230 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5904 +E_coul = 26997.4777 E_long = -31737.6507 Press = -54.7152 +Volume = 11049.6384 SHAKE stats (type/ave/delta) on step 1955000 - 2 0.957022 4.84137e-06 - 2 104.52 0.000412614 ----------------- Step 1955000 ----- CPU = 29487.0728 (sec) ---------------- -TotEng = -3234.5337 KinEng = 666.6734 Temp = 308.9159 -PotEng = -3901.2071 E_bond = 0.6751 E_angle = 1.2599 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9073 -E_coul = 27110.9381 E_long = -31752.9875 Press = 511.8861 -Volume = 11010.6780 + 2 0.956976 1.216e-05 + 2 104.52 0.00153349 +---------------- Step 1955000 ----- CPU = 18639.9106 (sec) ---------------- +TotEng = -3264.6311 KinEng = 675.7439 Temp = 313.1189 +PotEng = -3940.3751 E_bond = 2.0334 E_angle = 3.0291 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.2091 +E_coul = 27031.6567 E_long = -31734.3033 Press = 764.6312 +Volume = 10851.9400 SHAKE stats (type/ave/delta) on step 1960000 - 2 0.95693 4.83428e-06 - 2 104.52 0.000419643 ----------------- Step 1960000 ----- CPU = 29575.5677 (sec) ---------------- -TotEng = -3283.9693 KinEng = 618.4969 Temp = 286.5924 -PotEng = -3902.4662 E_bond = 1.0120 E_angle = 0.8067 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.2938 -E_coul = 27117.0943 E_long = -31754.6731 Press = 426.5881 -Volume = 10870.3662 + 2 0.95699 8.48691e-06 + 2 104.52 0.00061512 +---------------- Step 1960000 ----- CPU = 18687.9245 (sec) ---------------- +TotEng = -3308.5195 KinEng = 631.8878 Temp = 292.7973 +PotEng = -3940.4073 E_bond = 3.5486 E_angle = 1.6922 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3123 +E_coul = 27055.0216 E_long = -31735.9821 Press = -283.2373 +Volume = 10947.6073 SHAKE stats (type/ave/delta) on step 1965000 - 2 0.957074 4.85468e-06 - 2 104.52 0.000553693 ----------------- Step 1965000 ----- CPU = 29660.6274 (sec) ---------------- -TotEng = -3307.0727 KinEng = 658.2989 Temp = 305.0354 -PotEng = -3965.3716 E_bond = 0.4931 E_angle = 1.8962 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.5185 -E_coul = 27036.4482 E_long = -31755.7277 Press = 17.6807 -Volume = 11071.2021 + 2 0.956978 6.27681e-06 + 2 104.52 0.000480132 +---------------- Step 1965000 ----- CPU = 18735.5859 (sec) ---------------- +TotEng = -3268.1285 KinEng = 663.9854 Temp = 307.6704 +PotEng = -3932.1140 E_bond = 1.6907 E_angle = 1.1645 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.1699 +E_coul = 27022.3486 E_long = -31738.4876 Press = 1009.0134 +Volume = 11057.8622 SHAKE stats (type/ave/delta) on step 1970000 - 2 0.957021 1.33769e-05 - 2 104.52 0.000728621 ----------------- Step 1970000 ----- CPU = 29737.3947 (sec) ---------------- -TotEng = -3294.1738 KinEng = 642.2971 Temp = 297.6207 -PotEng = -3936.4709 E_bond = 1.1545 E_angle = 0.8349 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.2517 -E_coul = 27050.4265 E_long = -31753.1386 Press = 447.5191 -Volume = 10941.6757 + 2 0.956956 5.40465e-06 + 2 104.52 0.000462651 +---------------- Step 1970000 ----- CPU = 18784.1087 (sec) ---------------- +TotEng = -3338.3301 KinEng = 634.6335 Temp = 294.0696 +PotEng = -3972.9636 E_bond = 0.4771 E_angle = 1.9628 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.7876 +E_coul = 26979.6877 E_long = -31736.8788 Press = 485.1180 +Volume = 11037.6740 SHAKE stats (type/ave/delta) on step 1975000 - 2 0.957019 9.76477e-06 - 2 104.52 0.000675492 ----------------- Step 1975000 ----- CPU = 29807.0291 (sec) ---------------- -TotEng = -3231.3101 KinEng = 673.3607 Temp = 312.0146 -PotEng = -3904.6709 E_bond = 0.6560 E_angle = 0.8101 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.1986 -E_coul = 27132.2359 E_long = -31749.5714 Press = -275.3654 -Volume = 11119.6174 + 2 0.956982 7.50841e-06 + 2 104.52 0.000512176 +---------------- Step 1975000 ----- CPU = 18831.7384 (sec) ---------------- +TotEng = -3341.9239 KinEng = 633.8873 Temp = 293.7238 +PotEng = -3975.8111 E_bond = 1.3391 E_angle = 1.6183 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.0370 +E_coul = 27015.0547 E_long = -31736.8602 Press = -513.8174 +Volume = 11185.9876 SHAKE stats (type/ave/delta) on step 1980000 - 2 0.957119 6.21425e-06 - 2 104.52 0.000460122 ----------------- Step 1980000 ----- CPU = 29874.9213 (sec) ---------------- -TotEng = -3339.7428 KinEng = 644.0560 Temp = 298.4357 -PotEng = -3983.7988 E_bond = 0.9123 E_angle = 0.9178 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3271 -E_coul = 27040.7042 E_long = -31755.6603 Press = -138.4657 -Volume = 10692.9318 + 2 0.956966 5.44033e-06 + 2 104.52 0.000572872 +---------------- Step 1980000 ----- CPU = 18880.1463 (sec) ---------------- +TotEng = -3237.5420 KinEng = 671.5949 Temp = 311.1964 +PotEng = -3909.1369 E_bond = 0.6658 E_angle = 1.8762 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3851 +E_coul = 27104.5916 E_long = -31735.6555 Press = -332.6153 +Volume = 10948.0469 SHAKE stats (type/ave/delta) on step 1985000 - 2 0.95701 4.42432e-06 - 2 104.52 0.00064259 ----------------- Step 1985000 ----- CPU = 29940.5978 (sec) ---------------- -TotEng = -3328.3566 KinEng = 660.4884 Temp = 306.0499 -PotEng = -3988.8450 E_bond = 0.6222 E_angle = 1.6299 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.7403 -E_coul = 26988.6022 E_long = -31755.4395 Press = 674.1836 -Volume = 10929.8704 + 2 0.957027 6.15912e-06 + 2 104.52 0.000853542 +---------------- Step 1985000 ----- CPU = 18929.4453 (sec) ---------------- +TotEng = -3286.1743 KinEng = 641.4920 Temp = 297.2476 +PotEng = -3927.6663 E_bond = 0.4656 E_angle = 3.8239 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.7371 +E_coul = 27066.3519 E_long = -31734.0448 Press = -140.7352 +Volume = 11078.3293 SHAKE stats (type/ave/delta) on step 1990000 - 2 0.957016 8.22314e-06 - 2 104.52 0.000737377 ----------------- Step 1990000 ----- CPU = 30003.0836 (sec) ---------------- -TotEng = -3213.3261 KinEng = 683.1425 Temp = 316.5472 -PotEng = -3896.4686 E_bond = 0.8871 E_angle = 0.9828 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.0308 -E_coul = 27133.2924 E_long = -31749.6615 Press = -244.1562 -Volume = 11101.0239 + 2 0.957034 6.57687e-06 + 2 104.52 0.000489643 +---------------- Step 1990000 ----- CPU = 18977.3309 (sec) ---------------- +TotEng = -3317.0576 KinEng = 657.8739 Temp = 304.8385 +PotEng = -3974.9316 E_bond = 1.1331 E_angle = 1.3301 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.9295 +E_coul = 27001.5772 E_long = -31737.9014 Press = 91.4296 +Volume = 11088.3398 SHAKE stats (type/ave/delta) on step 1995000 - 2 0.957059 6.86068e-06 - 2 104.52 0.000451512 ----------------- Step 1995000 ----- CPU = 30082.0254 (sec) ---------------- -TotEng = -3339.2407 KinEng = 633.4968 Temp = 293.5429 -PotEng = -3972.7375 E_bond = 1.0498 E_angle = 3.2637 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8756 -E_coul = 27018.1348 E_long = -31754.0615 Press = 124.3294 -Volume = 10922.1502 + 2 0.95701 4.7425e-06 + 2 104.52 0.000433122 +---------------- Step 1995000 ----- CPU = 19024.1304 (sec) ---------------- +TotEng = -3309.0458 KinEng = 648.9564 Temp = 300.7064 +PotEng = -3958.0022 E_bond = 0.7988 E_angle = 1.5072 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.4452 +E_coul = 26985.5850 E_long = -31738.3385 Press = 992.1787 +Volume = 11022.3168 SHAKE stats (type/ave/delta) on step 2000000 - 2 0.956965 5.03495e-06 - 2 104.52 0.000389178 ----------------- Step 2000000 ----- CPU = 30169.6468 (sec) ---------------- -TotEng = -3277.1666 KinEng = 648.6847 Temp = 300.5805 -PotEng = -3925.8513 E_bond = 1.4257 E_angle = 2.8657 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.7480 -E_coul = 27080.4366 E_long = -31756.3273 Press = 395.9891 -Volume = 10795.2144 + 2 0.957033 1.14314e-05 + 2 104.52 0.00119721 +---------------- Step 2000000 ----- CPU = 19073.1388 (sec) ---------------- +TotEng = -3338.8039 KinEng = 651.6728 Temp = 301.9651 +PotEng = -3990.4767 E_bond = 0.1786 E_angle = 2.6130 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5196 +E_coul = 27031.4670 E_long = -31738.2549 Press = -826.9246 +Volume = 10865.5761 SHAKE stats (type/ave/delta) on step 2005000 - 2 0.956971 1.49185e-05 - 2 104.52 0.00173833 ----------------- Step 2005000 ----- CPU = 30245.2926 (sec) ---------------- -TotEng = -3308.1058 KinEng = 648.0004 Temp = 300.2634 -PotEng = -3956.1062 E_bond = 1.5090 E_angle = 1.3970 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7524 -E_coul = 27040.6253 E_long = -31754.3899 Press = 451.6206 -Volume = 10794.6850 + 2 0.956986 9.92551e-06 + 2 104.52 0.000898676 +---------------- Step 2005000 ----- CPU = 19119.0893 (sec) ---------------- +TotEng = -3276.5089 KinEng = 663.3352 Temp = 307.3691 +PotEng = -3939.8441 E_bond = 0.6140 E_angle = 1.5074 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.1739 +E_coul = 26992.3377 E_long = -31738.4772 Press = 1236.5333 +Volume = 11126.2839 SHAKE stats (type/ave/delta) on step 2010000 - 2 0.957013 4.8996e-06 - 2 104.52 0.000419492 ----------------- Step 2010000 ----- CPU = 30325.6747 (sec) ---------------- -TotEng = -3399.3446 KinEng = 620.0530 Temp = 287.3135 -PotEng = -4019.3976 E_bond = 1.9679 E_angle = 2.6014 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.2267 -E_coul = 26927.9026 E_long = -31755.0961 Press = 467.0488 -Volume = 10888.6635 + 2 0.956981 5.60134e-06 + 2 104.52 0.000505603 +---------------- Step 2010000 ----- CPU = 19165.1649 (sec) ---------------- +TotEng = -3275.8646 KinEng = 649.1820 Temp = 300.8109 +PotEng = -3925.0466 E_bond = 0.5735 E_angle = 1.5014 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.1899 +E_coul = 27042.9860 E_long = -31739.2974 Press = 948.7912 +Volume = 10880.4769 SHAKE stats (type/ave/delta) on step 2015000 - 2 0.957007 8.19958e-06 - 2 104.52 0.000526565 ----------------- Step 2015000 ----- CPU = 30387.8529 (sec) ---------------- -TotEng = -3330.1436 KinEng = 648.5410 Temp = 300.5139 -PotEng = -3978.6846 E_bond = 0.9274 E_angle = 1.8520 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.2100 -E_coul = 27020.3811 E_long = -31756.0552 Press = -257.5962 -Volume = 11129.5273 + 2 0.956975 8.4519e-06 + 2 104.52 0.000597865 +---------------- Step 2015000 ----- CPU = 19211.2591 (sec) ---------------- +TotEng = -3376.4282 KinEng = 606.9883 Temp = 281.2597 +PotEng = -3983.4166 E_bond = 0.2913 E_angle = 1.5534 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.6653 +E_coul = 26971.5780 E_long = -31737.5046 Press = 279.2555 +Volume = 11072.4414 SHAKE stats (type/ave/delta) on step 2020000 - 2 0.956994 5.44757e-06 - 2 104.52 0.00046204 ----------------- Step 2020000 ----- CPU = 30469.7161 (sec) ---------------- -TotEng = -3305.9316 KinEng = 669.2228 Temp = 310.0972 -PotEng = -3975.1544 E_bond = 1.8811 E_angle = 2.7622 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.7073 -E_coul = 26989.1031 E_long = -31755.6081 Press = 361.1375 -Volume = 11116.3357 + 2 0.957002 4.63307e-06 + 2 104.52 0.000452049 +---------------- Step 2020000 ----- CPU = 19258.4315 (sec) ---------------- +TotEng = -3320.2395 KinEng = 639.3293 Temp = 296.2455 +PotEng = -3959.5688 E_bond = 0.8911 E_angle = 1.5694 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.9325 +E_coul = 27042.6631 E_long = -31738.6250 Press = -235.2539 +Volume = 10950.7492 SHAKE stats (type/ave/delta) on step 2025000 - 2 0.957105 1.10726e-05 - 2 104.52 0.000599559 ----------------- Step 2025000 ----- CPU = 30551.8022 (sec) ---------------- -TotEng = -3309.4435 KinEng = 659.4141 Temp = 305.5522 -PotEng = -3968.8577 E_bond = 0.4213 E_angle = 3.0228 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.6844 -E_coul = 27029.6485 E_long = -31757.6345 Press = 248.7064 -Volume = 10861.1406 + 2 0.956987 1.35275e-05 + 2 104.52 0.0011688 +---------------- Step 2025000 ----- CPU = 19305.2265 (sec) ---------------- +TotEng = -3277.1020 KinEng = 634.0404 Temp = 293.7948 +PotEng = -3911.1424 E_bond = 2.2569 E_angle = 1.4463 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.9536 +E_coul = 27080.0650 E_long = -31739.8642 Press = 1116.5121 +Volume = 10807.1391 SHAKE stats (type/ave/delta) on step 2030000 - 2 0.956968 1.0912e-05 - 2 104.52 0.00103996 ----------------- Step 2030000 ----- CPU = 30627.8606 (sec) ---------------- -TotEng = -3269.8263 KinEng = 640.3664 Temp = 296.7260 -PotEng = -3910.1927 E_bond = 0.2536 E_angle = 1.2897 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.6504 -E_coul = 27113.1128 E_long = -31757.4992 Press = 101.2168 -Volume = 11033.9784 + 2 0.956976 5.22908e-06 + 2 104.52 0.000378366 +---------------- Step 2030000 ----- CPU = 19353.9682 (sec) ---------------- +TotEng = -3333.0836 KinEng = 654.2407 Temp = 303.1550 +PotEng = -3987.3243 E_bond = 1.1288 E_angle = 1.2261 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9868 +E_coul = 26998.5037 E_long = -31734.1696 Press = -624.6502 +Volume = 11164.3265 SHAKE stats (type/ave/delta) on step 2035000 - 2 0.956967 7.47521e-06 - 2 104.52 0.000496122 ----------------- Step 2035000 ----- CPU = 30708.0616 (sec) ---------------- -TotEng = -3252.1072 KinEng = 678.7677 Temp = 314.5200 -PotEng = -3930.8749 E_bond = 0.0400 E_angle = 1.2246 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.7155 -E_coul = 27067.2516 E_long = -31755.1066 Press = 232.7170 -Volume = 11043.6859 + 2 0.956996 7.66432e-06 + 2 104.52 0.00050343 +---------------- Step 2035000 ----- CPU = 19402.5992 (sec) ---------------- +TotEng = -3297.8287 KinEng = 641.4121 Temp = 297.2106 +PotEng = -3939.2408 E_bond = 1.2095 E_angle = 1.3809 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.7264 +E_coul = 26998.5150 E_long = -31737.0726 Press = 1245.8494 +Volume = 10992.9062 SHAKE stats (type/ave/delta) on step 2040000 - 2 0.956991 1.04218e-05 - 2 104.52 0.00077097 ----------------- Step 2040000 ----- CPU = 30790.4283 (sec) ---------------- -TotEng = -3296.4380 KinEng = 674.8366 Temp = 312.6985 -PotEng = -3971.2746 E_bond = 0.1723 E_angle = 1.5116 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.3817 -E_coul = 26976.1769 E_long = -31753.5170 Press = 1352.8616 -Volume = 10885.0245 + 2 0.956994 6.35607e-06 + 2 104.52 0.000570012 +---------------- Step 2040000 ----- CPU = 19451.0663 (sec) ---------------- +TotEng = -3233.6381 KinEng = 699.5078 Temp = 324.1303 +PotEng = -3933.1459 E_bond = 1.3633 E_angle = 1.3288 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3490 +E_coul = 27071.2297 E_long = -31736.4167 Press = 344.2476 +Volume = 10953.3475 SHAKE stats (type/ave/delta) on step 2045000 - 2 0.956994 5.6155e-06 - 2 104.52 0.000392626 ----------------- Step 2045000 ----- CPU = 30866.1809 (sec) ---------------- -TotEng = -3228.3532 KinEng = 667.6895 Temp = 309.3867 -PotEng = -3896.0427 E_bond = 0.7438 E_angle = 0.4056 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 639.8249 -E_coul = 27217.4956 E_long = -31754.5126 Press = -1680.0099 -Volume = 11076.1455 + 2 0.957025 5.74219e-06 + 2 104.52 0.000416179 +---------------- Step 2045000 ----- CPU = 19500.0833 (sec) ---------------- +TotEng = -3272.4951 KinEng = 645.4685 Temp = 299.0902 +PotEng = -3917.9637 E_bond = 0.3431 E_angle = 1.7647 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.9749 +E_coul = 27111.1138 E_long = -31738.1602 Press = -540.5494 +Volume = 10932.3781 SHAKE stats (type/ave/delta) on step 2050000 - 2 0.956986 5.21621e-06 - 2 104.52 0.000412985 ----------------- Step 2050000 ----- CPU = 30937.4430 (sec) ---------------- -TotEng = -3257.2762 KinEng = 668.3249 Temp = 309.6811 -PotEng = -3925.6010 E_bond = 0.4843 E_angle = 0.7886 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.4177 -E_coul = 27021.3060 E_long = -31753.5976 Press = 1710.5890 -Volume = 10946.9969 + 2 0.956999 5.70922e-06 + 2 104.52 0.000407692 +---------------- Step 2050000 ----- CPU = 19548.1724 (sec) ---------------- +TotEng = -3271.4469 KinEng = 636.2323 Temp = 294.8104 +PotEng = -3907.6792 E_bond = 0.7360 E_angle = 1.4134 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.2741 +E_coul = 27116.8138 E_long = -31737.9165 Press = -465.1142 +Volume = 11258.9620 SHAKE stats (type/ave/delta) on step 2055000 - 2 0.956986 4.60511e-06 - 2 104.52 0.000480322 ----------------- Step 2055000 ----- CPU = 31024.0449 (sec) ---------------- -TotEng = -3279.6427 KinEng = 662.2234 Temp = 306.8539 -PotEng = -3941.8661 E_bond = 0.7201 E_angle = 0.7503 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.8506 -E_coul = 27098.4110 E_long = -31750.5980 Press = -602.1690 -Volume = 10981.2651 + 2 0.956979 6.82178e-06 + 2 104.52 0.000508389 +---------------- Step 2055000 ----- CPU = 19596.9648 (sec) ---------------- +TotEng = -3233.6244 KinEng = 681.6684 Temp = 315.8641 +PotEng = -3915.2928 E_bond = 1.6679 E_angle = 2.0495 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.1845 +E_coul = 27141.1656 E_long = -31737.3603 Press = -214.2213 +Volume = 10668.4942 SHAKE stats (type/ave/delta) on step 2060000 - 2 0.956964 6.41402e-06 - 2 104.52 0.000541542 ----------------- Step 2060000 ----- CPU = 31106.0032 (sec) ---------------- -TotEng = -3234.1694 KinEng = 668.4016 Temp = 309.7167 -PotEng = -3902.5710 E_bond = 0.7602 E_angle = 0.9767 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4125 -E_coul = 27108.7201 E_long = -31754.4404 Press = 356.9131 -Volume = 11196.6314 + 2 0.956982 1.04228e-05 + 2 104.52 0.000911313 +---------------- Step 2060000 ----- CPU = 19645.2341 (sec) ---------------- +TotEng = -3235.5520 KinEng = 686.6353 Temp = 318.1656 +PotEng = -3922.1873 E_bond = 0.4376 E_angle = 0.4875 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.1524 +E_coul = 27086.1996 E_long = -31739.4643 Press = -162.3332 +Volume = 11101.2497 SHAKE stats (type/ave/delta) on step 2065000 - 2 0.956928 4.10307e-06 - 2 104.52 0.000393076 ----------------- Step 2065000 ----- CPU = 31189.2661 (sec) ---------------- -TotEng = -3296.8728 KinEng = 629.5232 Temp = 291.7017 -PotEng = -3926.3960 E_bond = 0.6306 E_angle = 1.9791 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.6137 -E_coul = 27062.3982 E_long = -31755.0177 Press = 327.2182 -Volume = 11063.4928 + 2 0.956948 5.17018e-06 + 2 104.52 0.00045293 +---------------- Step 2065000 ----- CPU = 19693.3321 (sec) ---------------- +TotEng = -3290.4359 KinEng = 663.6591 Temp = 307.5192 +PotEng = -3954.0950 E_bond = 1.5997 E_angle = 0.8790 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5463 +E_coul = 27028.5017 E_long = -31738.6219 Press = 154.5374 +Volume = 11099.9248 SHAKE stats (type/ave/delta) on step 2070000 - 2 0.956983 5.19998e-06 - 2 104.52 0.000411178 ----------------- Step 2070000 ----- CPU = 31271.0293 (sec) ---------------- -TotEng = -3291.6548 KinEng = 663.2538 Temp = 307.3314 -PotEng = -3954.9086 E_bond = 0.6268 E_angle = 1.7131 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.3192 -E_coul = 27059.2525 E_long = -31753.8202 Press = -223.8784 -Volume = 11041.8063 + 2 0.957011 5.38749e-06 + 2 104.52 0.000414238 +---------------- Step 2070000 ----- CPU = 19740.5550 (sec) ---------------- +TotEng = -3306.4723 KinEng = 663.2714 Temp = 307.3395 +PotEng = -3969.7437 E_bond = 0.7878 E_angle = 0.9632 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5043 +E_coul = 26991.1388 E_long = -31735.1378 Press = 432.9307 +Volume = 11004.0755 SHAKE stats (type/ave/delta) on step 2075000 - 2 0.957007 7.63562e-06 - 2 104.52 0.000431001 ----------------- Step 2075000 ----- CPU = 31358.8323 (sec) ---------------- -TotEng = -3245.8875 KinEng = 632.6836 Temp = 293.1661 -PotEng = -3878.5711 E_bond = 0.5230 E_angle = 1.8061 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0442 -E_coul = 27153.7417 E_long = -31755.6861 Press = 248.1321 -Volume = 10931.6711 + 2 0.956973 4.94026e-06 + 2 104.52 0.00040874 +---------------- Step 2075000 ----- CPU = 19788.4960 (sec) ---------------- +TotEng = -3262.1671 KinEng = 609.1078 Temp = 282.2418 +PotEng = -3871.2749 E_bond = 0.5834 E_angle = 2.2190 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.6084 +E_coul = 27162.1590 E_long = -31732.8447 Press = -314.5225 +Volume = 11030.6751 SHAKE stats (type/ave/delta) on step 2080000 - 2 0.956973 8.35979e-06 - 2 104.52 0.000494163 ----------------- Step 2080000 ----- CPU = 31433.1860 (sec) ---------------- -TotEng = -3253.1504 KinEng = 665.2594 Temp = 308.2607 -PotEng = -3918.4097 E_bond = 0.5161 E_angle = 1.2696 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7823 -E_coul = 27090.1031 E_long = -31753.0808 Press = 227.7026 -Volume = 11135.3613 + 2 0.956944 6.10331e-06 + 2 104.52 0.000514957 +---------------- Step 2080000 ----- CPU = 19836.9537 (sec) ---------------- +TotEng = -3272.7655 KinEng = 650.9092 Temp = 301.6113 +PotEng = -3923.6747 E_bond = 0.0707 E_angle = 1.1610 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.6955 +E_coul = 27049.8265 E_long = -31738.4282 Press = 768.5741 +Volume = 10927.7605 SHAKE stats (type/ave/delta) on step 2085000 - 2 0.95699 9.77228e-06 - 2 104.52 0.000880813 ----------------- Step 2085000 ----- CPU = 31518.7402 (sec) ---------------- -TotEng = -3315.7365 KinEng = 655.2108 Temp = 303.6045 -PotEng = -3970.9472 E_bond = 0.7215 E_angle = 0.7026 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.0092 -E_coul = 27099.7683 E_long = -31756.1487 Press = -1855.9923 -Volume = 11382.0878 + 2 0.957002 7.25198e-06 + 2 104.52 0.000529256 +---------------- Step 2085000 ----- CPU = 19885.8409 (sec) ---------------- +TotEng = -3281.1454 KinEng = 619.6945 Temp = 287.1473 +PotEng = -3900.8399 E_bond = 1.1070 E_angle = 2.8000 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.3546 +E_coul = 27120.4206 E_long = -31737.5221 Press = -154.0545 +Volume = 10972.7950 SHAKE stats (type/ave/delta) on step 2090000 - 2 0.956976 6.58977e-06 - 2 104.52 0.000458803 ----------------- Step 2090000 ----- CPU = 31600.4463 (sec) ---------------- -TotEng = -3251.1409 KinEng = 676.4676 Temp = 313.4542 -PotEng = -3927.6085 E_bond = 0.6104 E_angle = 1.8067 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.6538 -E_coul = 27116.4964 E_long = -31756.1757 Press = -333.9295 -Volume = 10991.2649 + 2 0.956936 1.47767e-05 + 2 104.52 0.00108554 +---------------- Step 2090000 ----- CPU = 19934.0495 (sec) ---------------- +TotEng = -3302.0930 KinEng = 642.1813 Temp = 297.5670 +PotEng = -3944.2743 E_bond = 0.6030 E_angle = 1.7903 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2160 +E_coul = 27103.8954 E_long = -31740.7790 Press = -1119.0600 +Volume = 11095.9380 SHAKE stats (type/ave/delta) on step 2095000 - 2 0.956956 5.79218e-06 - 2 104.52 0.000489861 ----------------- Step 2095000 ----- CPU = 31676.3750 (sec) ---------------- -TotEng = -3299.6577 KinEng = 632.9496 Temp = 293.2893 -PotEng = -3932.6073 E_bond = 0.1044 E_angle = 3.0590 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.3701 -E_coul = 27104.0379 E_long = -31751.1788 Press = -724.5673 -Volume = 11212.1084 + 2 0.956959 6.96884e-06 + 2 104.52 0.000622127 +---------------- Step 2095000 ----- CPU = 19980.3104 (sec) ---------------- +TotEng = -3189.3338 KinEng = 654.9500 Temp = 303.4836 +PotEng = -3844.2838 E_bond = 1.1135 E_angle = 1.7955 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.3118 +E_coul = 27204.2093 E_long = -31736.7138 Press = -514.2800 +Volume = 11083.8060 SHAKE stats (type/ave/delta) on step 2100000 - 2 0.957029 1.05574e-05 - 2 104.52 0.000885468 ----------------- Step 2100000 ----- CPU = 31763.9506 (sec) ---------------- -TotEng = -3325.7308 KinEng = 619.8845 Temp = 287.2354 -PotEng = -3945.6154 E_bond = 1.0685 E_angle = 1.2316 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.5716 -E_coul = 27013.8011 E_long = -31753.2882 Press = 852.5203 -Volume = 10940.4776 + 2 0.956979 5.07322e-06 + 2 104.52 0.000615103 +---------------- Step 2100000 ----- CPU = 20027.8549 (sec) ---------------- +TotEng = -3287.5210 KinEng = 681.8768 Temp = 315.9607 +PotEng = -3969.3979 E_bond = 0.2870 E_angle = 1.9300 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.5446 +E_coul = 27043.6286 E_long = -31735.7880 Press = -413.3333 +Volume = 11000.4286 SHAKE stats (type/ave/delta) on step 2105000 - 2 0.95703 6.51576e-06 - 2 104.52 0.000627209 ----------------- Step 2105000 ----- CPU = 31835.5997 (sec) ---------------- -TotEng = -3289.8511 KinEng = 637.3560 Temp = 295.3311 -PotEng = -3927.2071 E_bond = 1.3993 E_angle = 1.9265 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.0280 -E_coul = 27095.3967 E_long = -31753.9576 Press = -278.4588 -Volume = 11094.1319 + 2 0.957026 9.04336e-06 + 2 104.52 0.000501992 +---------------- Step 2105000 ----- CPU = 20074.5644 (sec) ---------------- +TotEng = -3241.8813 KinEng = 667.2425 Temp = 309.1796 +PotEng = -3909.1237 E_bond = 1.7366 E_angle = 2.5910 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.8766 +E_coul = 27065.5907 E_long = -31738.9187 Press = 867.0908 +Volume = 10918.3228 SHAKE stats (type/ave/delta) on step 2110000 - 2 0.956993 4.67029e-06 - 2 104.52 0.000409414 ----------------- Step 2110000 ----- CPU = 31902.3349 (sec) ---------------- -TotEng = -3331.7607 KinEng = 654.9921 Temp = 303.5031 -PotEng = -3986.7527 E_bond = 1.3801 E_angle = 2.4487 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.4068 -E_coul = 27023.7010 E_long = -31756.6893 Press = -38.6561 -Volume = 10830.3905 + 2 0.957028 1.98762e-05 + 2 104.52 0.00142427 +---------------- Step 2110000 ----- CPU = 20124.0278 (sec) ---------------- +TotEng = -3268.8078 KinEng = 665.5042 Temp = 308.3741 +PotEng = -3934.3120 E_bond = 1.9327 E_angle = 1.2948 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7268 +E_coul = 27044.2345 E_long = -31736.5008 Press = 567.4897 +Volume = 10788.4492 SHAKE stats (type/ave/delta) on step 2115000 - 2 0.956982 6.20433e-06 - 2 104.52 0.000774047 ----------------- Step 2115000 ----- CPU = 31967.7830 (sec) ---------------- -TotEng = -3289.0281 KinEng = 638.8168 Temp = 296.0080 -PotEng = -3927.8449 E_bond = 1.0463 E_angle = 2.9873 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.7756 -E_coul = 27025.4151 E_long = -31753.0693 Press = 1144.5012 -Volume = 11045.4308 + 2 0.956982 7.21593e-06 + 2 104.52 0.000710691 +---------------- Step 2115000 ----- CPU = 20173.0245 (sec) ---------------- +TotEng = -3252.0067 KinEng = 667.7603 Temp = 309.4195 +PotEng = -3919.7670 E_bond = 0.6100 E_angle = 2.0363 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.9924 +E_coul = 27142.0436 E_long = -31735.4493 Press = -1040.2239 +Volume = 11060.5154 SHAKE stats (type/ave/delta) on step 2120000 - 2 0.957056 6.64277e-06 - 2 104.52 0.000553405 ----------------- Step 2120000 ----- CPU = 32033.0182 (sec) ---------------- -TotEng = -3312.4665 KinEng = 638.9839 Temp = 296.0854 -PotEng = -3951.4504 E_bond = 1.4262 E_angle = 1.6062 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.0967 -E_coul = 27042.7451 E_long = -31754.3246 Press = 147.3722 -Volume = 11145.9547 + 2 0.95702 6.05763e-06 + 2 104.52 0.000493375 +---------------- Step 2120000 ----- CPU = 20221.3832 (sec) ---------------- +TotEng = -3251.5119 KinEng = 676.6157 Temp = 313.5229 +PotEng = -3928.1276 E_bond = 1.1879 E_angle = 1.1231 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.6958 +E_coul = 27038.4768 E_long = -31732.6113 Press = 458.1767 +Volume = 11134.4462 SHAKE stats (type/ave/delta) on step 2125000 - 2 0.957003 5.77804e-06 - 2 104.52 0.000478871 ----------------- Step 2125000 ----- CPU = 32113.1677 (sec) ---------------- -TotEng = -3355.8516 KinEng = 637.9361 Temp = 295.5999 -PotEng = -3993.7877 E_bond = 1.1743 E_angle = 0.6362 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.7129 -E_coul = 26944.3453 E_long = -31751.6564 Press = 771.2933 -Volume = 11008.2922 + 2 0.956966 8.13861e-06 + 2 104.52 0.000748499 +---------------- Step 2125000 ----- CPU = 20269.9940 (sec) ---------------- +TotEng = -3303.5851 KinEng = 677.2868 Temp = 313.8338 +PotEng = -3980.8719 E_bond = 0.6385 E_angle = 2.2926 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.4964 +E_coul = 26964.0786 E_long = -31736.3780 Press = 611.6923 +Volume = 11050.8254 SHAKE stats (type/ave/delta) on step 2130000 - 2 0.957013 4.30406e-06 - 2 104.52 0.000440909 ----------------- Step 2130000 ----- CPU = 32172.6924 (sec) ---------------- -TotEng = -3280.4111 KinEng = 649.0582 Temp = 300.7536 -PotEng = -3929.4693 E_bond = 0.5398 E_angle = 1.1084 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.4161 -E_coul = 27123.5364 E_long = -31755.0700 Press = -366.0329 -Volume = 10767.5965 + 2 0.957029 1.2768e-05 + 2 104.52 0.00112209 +---------------- Step 2130000 ----- CPU = 20315.7423 (sec) ---------------- +TotEng = -3197.9831 KinEng = 698.1501 Temp = 323.5012 +PotEng = -3896.1332 E_bond = 0.6354 E_angle = 2.4860 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.5102 +E_coul = 27089.3573 E_long = -31736.1221 Press = 556.0986 +Volume = 11102.4422 SHAKE stats (type/ave/delta) on step 2135000 - 2 0.957058 7.4066e-06 - 2 104.52 0.000619743 ----------------- Step 2135000 ----- CPU = 32257.5763 (sec) ---------------- -TotEng = -3339.0690 KinEng = 640.0487 Temp = 296.5788 -PotEng = -3979.1177 E_bond = 0.4579 E_angle = 2.4359 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.4915 -E_coul = 27039.4362 E_long = -31756.9392 Press = -128.1865 -Volume = 10905.1400 + 2 0.95696 6.05079e-06 + 2 104.52 0.000488414 +---------------- Step 2135000 ----- CPU = 20361.8381 (sec) ---------------- +TotEng = -3293.6827 KinEng = 621.1522 Temp = 287.8228 +PotEng = -3914.8349 E_bond = 0.3172 E_angle = 1.4180 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.2547 +E_coul = 27049.0227 E_long = -31734.8476 Press = 1012.9126 +Volume = 10813.5303 SHAKE stats (type/ave/delta) on step 2140000 - 2 0.95699 1.03554e-05 - 2 104.52 0.00062245 ----------------- Step 2140000 ----- CPU = 32330.4004 (sec) ---------------- -TotEng = -3360.5271 KinEng = 624.3220 Temp = 289.2916 -PotEng = -3984.8491 E_bond = 0.2640 E_angle = 1.5714 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.3075 -E_coul = 26971.4894 E_long = -31752.4813 Press = 841.7278 -Volume = 10952.6475 + 2 0.956966 4.76881e-06 + 2 104.52 0.000432965 +---------------- Step 2140000 ----- CPU = 20407.2655 (sec) ---------------- +TotEng = -3290.0084 KinEng = 638.8968 Temp = 296.0451 +PotEng = -3928.9052 E_bond = 0.9558 E_angle = 2.7360 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.2393 +E_coul = 27091.8355 E_long = -31738.6717 Press = -176.5957 +Volume = 10897.8525 SHAKE stats (type/ave/delta) on step 2145000 - 2 0.956946 5.12292e-06 - 2 104.52 0.000475067 ----------------- Step 2145000 ----- CPU = 32399.7742 (sec) ---------------- -TotEng = -3355.2514 KinEng = 629.4502 Temp = 291.6678 -PotEng = -3984.7016 E_bond = 1.0677 E_angle = 0.8577 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.3663 -E_coul = 26988.3372 E_long = -31752.3304 Press = 647.8159 -Volume = 10854.5642 + 2 0.956928 5.35552e-06 + 2 104.52 0.00054203 +---------------- Step 2145000 ----- CPU = 20452.1492 (sec) ---------------- +TotEng = -3244.5867 KinEng = 644.1071 Temp = 298.4594 +PotEng = -3888.6938 E_bond = 0.1297 E_angle = 0.7319 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.8811 +E_coul = 27136.7942 E_long = -31735.2306 Press = -227.9857 +Volume = 11092.2877 SHAKE stats (type/ave/delta) on step 2150000 - 2 0.957066 7.44063e-06 - 2 104.52 0.000607598 ----------------- Step 2150000 ----- CPU = 32473.4626 (sec) ---------------- -TotEng = -3331.6733 KinEng = 673.2115 Temp = 311.9454 -PotEng = -4004.8847 E_bond = 0.3201 E_angle = 0.9313 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.7546 -E_coul = 27011.0854 E_long = -31754.9761 Press = -405.3197 -Volume = 10878.0339 + 2 0.956965 6.24372e-06 + 2 104.52 0.000486739 +---------------- Step 2150000 ----- CPU = 20497.1540 (sec) ---------------- +TotEng = -3289.9806 KinEng = 679.6605 Temp = 314.9337 +PotEng = -3969.6411 E_bond = 0.7061 E_angle = 1.8213 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.5626 +E_coul = 27009.2020 E_long = -31735.9331 Press = 136.6924 +Volume = 11115.4344 SHAKE stats (type/ave/delta) on step 2155000 - 2 0.956953 8.38363e-06 - 2 104.52 0.000513803 ----------------- Step 2155000 ----- CPU = 32551.3643 (sec) ---------------- -TotEng = -3262.3662 KinEng = 628.7432 Temp = 291.3402 -PotEng = -3891.1094 E_bond = 1.7820 E_angle = 0.9088 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.9586 -E_coul = 27127.1324 E_long = -31751.8912 Press = 92.4387 -Volume = 10999.5381 + 2 0.957016 6.07932e-06 + 2 104.52 0.000429598 +---------------- Step 2155000 ----- CPU = 20544.8138 (sec) ---------------- +TotEng = -3272.6039 KinEng = 631.1520 Temp = 292.4564 +PotEng = -3903.7559 E_bond = 0.4308 E_angle = 1.0178 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.4066 +E_coul = 27100.4068 E_long = -31734.0178 Press = 258.9165 +Volume = 10905.5975 SHAKE stats (type/ave/delta) on step 2160000 - 2 0.956971 6.03098e-06 - 2 104.52 0.000660008 ----------------- Step 2160000 ----- CPU = 32628.6883 (sec) ---------------- -TotEng = -3289.2999 KinEng = 656.6329 Temp = 304.2634 -PotEng = -3945.9328 E_bond = 1.5545 E_angle = 2.1599 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7526 -E_coul = 27043.5703 E_long = -31755.9701 Press = 542.3903 -Volume = 10886.9244 + 2 0.956949 7.62147e-06 + 2 104.52 0.000504499 +---------------- Step 2160000 ----- CPU = 20593.3348 (sec) ---------------- +TotEng = -3286.1642 KinEng = 621.1290 Temp = 287.8120 +PotEng = -3907.2932 E_bond = 1.2285 E_angle = 2.2815 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.8650 +E_coul = 27069.6932 E_long = -31736.3614 Press = 514.9692 +Volume = 11099.8765 SHAKE stats (type/ave/delta) on step 2165000 - 2 0.95705 6.15134e-06 - 2 104.52 0.000576253 ----------------- Step 2165000 ----- CPU = 32705.3990 (sec) ---------------- -TotEng = -3305.8862 KinEng = 638.1353 Temp = 295.6922 -PotEng = -3944.0215 E_bond = 1.3481 E_angle = 1.7853 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.9555 -E_coul = 27020.5724 E_long = -31756.6828 Press = 999.5621 -Volume = 11000.2462 + 2 0.957038 4.44542e-06 + 2 104.52 0.000412884 +---------------- Step 2165000 ----- CPU = 20642.8155 (sec) ---------------- +TotEng = -3266.2856 KinEng = 651.2900 Temp = 301.7877 +PotEng = -3917.5756 E_bond = 0.0580 E_angle = 1.2364 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.1624 +E_coul = 27050.9956 E_long = -31734.0280 Press = 1142.3026 +Volume = 10863.9628 SHAKE stats (type/ave/delta) on step 2170000 - 2 0.95704 1.46118e-05 - 2 104.52 0.00145565 ----------------- Step 2170000 ----- CPU = 32787.0330 (sec) ---------------- -TotEng = -3324.4990 KinEng = 610.9646 Temp = 283.1022 -PotEng = -3935.4636 E_bond = 2.3992 E_angle = 2.6014 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.1013 -E_coul = 27052.8514 E_long = -31754.4169 Press = 768.2913 -Volume = 10882.9309 + 2 0.957054 5.22967e-06 + 2 104.52 0.000480017 +---------------- Step 2170000 ----- CPU = 20691.6042 (sec) ---------------- +TotEng = -3272.9273 KinEng = 675.8234 Temp = 313.1557 +PotEng = -3948.7506 E_bond = 0.8222 E_angle = 2.5224 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3045 +E_coul = 27065.0106 E_long = -31734.4103 Press = -399.8811 +Volume = 11090.4381 SHAKE stats (type/ave/delta) on step 2175000 - 2 0.957048 5.2915e-06 - 2 104.52 0.000475023 ----------------- Step 2175000 ----- CPU = 32879.6097 (sec) ---------------- -TotEng = -3319.5455 KinEng = 639.9431 Temp = 296.5299 -PotEng = -3959.4886 E_bond = 0.9807 E_angle = 0.2662 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2212 -E_coul = 27056.6503 E_long = -31755.6069 Press = -457.5575 -Volume = 11159.5720 + 2 0.956982 4.94784e-06 + 2 104.52 0.000392245 +---------------- Step 2175000 ----- CPU = 20739.3712 (sec) ---------------- +TotEng = -3266.1540 KinEng = 637.6785 Temp = 295.4805 +PotEng = -3903.8324 E_bond = 0.5856 E_angle = 1.0879 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.2844 +E_coul = 27164.9715 E_long = -31737.7619 Press = -956.2105 +Volume = 11002.4208 SHAKE stats (type/ave/delta) on step 2180000 - 2 0.957036 6.8848e-06 - 2 104.52 0.000492483 ----------------- Step 2180000 ----- CPU = 32958.1179 (sec) ---------------- -TotEng = -3355.9544 KinEng = 614.0861 Temp = 284.5486 -PotEng = -3970.0406 E_bond = 1.5864 E_angle = 1.2906 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8558 -E_coul = 27042.6739 E_long = -31756.4471 Press = -374.1309 -Volume = 10954.5426 + 2 0.956987 9.19998e-06 + 2 104.52 0.00079501 +---------------- Step 2180000 ----- CPU = 20786.8514 (sec) ---------------- +TotEng = -3317.9472 KinEng = 639.3141 Temp = 296.2384 +PotEng = -3957.2613 E_bond = 0.6007 E_angle = 1.4514 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.2271 +E_coul = 27046.8431 E_long = -31739.3837 Press = -214.9931 +Volume = 11034.7589 SHAKE stats (type/ave/delta) on step 2185000 - 2 0.957057 5.84455e-06 - 2 104.52 0.000570651 ----------------- Step 2185000 ----- CPU = 33032.5495 (sec) ---------------- -TotEng = -3306.8298 KinEng = 648.7294 Temp = 300.6012 -PotEng = -3955.5592 E_bond = 1.8529 E_angle = 1.0228 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.0277 -E_coul = 27087.9313 E_long = -31754.3939 Press = 85.3291 -Volume = 10633.1798 + 2 0.957003 5.91898e-06 + 2 104.52 0.000498249 +---------------- Step 2185000 ----- CPU = 20834.4185 (sec) ---------------- +TotEng = -3327.0166 KinEng = 635.7150 Temp = 294.5707 +PotEng = -3962.7315 E_bond = 1.7686 E_angle = 1.8819 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.4634 +E_coul = 27034.7576 E_long = -31738.6031 Press = -268.1233 +Volume = 11044.5061 SHAKE stats (type/ave/delta) on step 2190000 - 2 0.956978 4.34326e-06 - 2 104.52 0.000404813 ----------------- Step 2190000 ----- CPU = 33086.6231 (sec) ---------------- -TotEng = -3289.4547 KinEng = 664.9104 Temp = 308.0990 -PotEng = -3954.3651 E_bond = 0.6515 E_angle = 1.1374 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.4527 -E_coul = 27102.6876 E_long = -31752.2942 Press = -469.9278 -Volume = 10775.4059 + 2 0.957003 1.53275e-05 + 2 104.52 0.00175724 +---------------- Step 2190000 ----- CPU = 20882.3311 (sec) ---------------- +TotEng = -3320.4345 KinEng = 671.3130 Temp = 311.0658 +PotEng = -3991.7475 E_bond = 2.6866 E_angle = 0.4724 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.9522 +E_coul = 26973.5280 E_long = -31737.3867 Press = 532.8270 +Volume = 10817.5013 SHAKE stats (type/ave/delta) on step 2195000 - 2 0.95699 1.06403e-05 - 2 104.52 0.000557986 ----------------- Step 2195000 ----- CPU = 33151.7623 (sec) ---------------- -TotEng = -3264.9434 KinEng = 664.2585 Temp = 307.7969 -PotEng = -3929.2020 E_bond = 1.0352 E_angle = 0.8257 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.7611 -E_coul = 27130.2612 E_long = -31755.0852 Press = -860.9898 -Volume = 11061.7801 + 2 0.956958 7.19369e-06 + 2 104.52 0.000731135 +---------------- Step 2195000 ----- CPU = 20929.5619 (sec) ---------------- +TotEng = -3294.8474 KinEng = 657.1361 Temp = 304.4966 +PotEng = -3951.9835 E_bond = 0.4338 E_angle = 1.2635 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3162 +E_coul = 27044.6057 E_long = -31734.6028 Press = -628.9591 +Volume = 11347.6522 SHAKE stats (type/ave/delta) on step 2200000 - 2 0.956992 4.6984e-06 - 2 104.52 0.000381586 ----------------- Step 2200000 ----- CPU = 33243.2045 (sec) ---------------- -TotEng = -3307.2353 KinEng = 637.4334 Temp = 295.3670 -PotEng = -3944.6687 E_bond = 0.5280 E_angle = 1.1215 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.3163 -E_coul = 27067.3737 E_long = -31752.0082 Press = 186.0611 -Volume = 10855.6598 + 2 0.957036 4.53987e-06 + 2 104.52 0.000380317 +---------------- Step 2200000 ----- CPU = 20977.4012 (sec) ---------------- +TotEng = -3314.6488 KinEng = 632.8135 Temp = 293.2263 +PotEng = -3947.4623 E_bond = 1.0934 E_angle = 1.8395 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.2157 +E_coul = 27015.0773 E_long = -31737.6882 Press = 608.4468 +Volume = 11019.8283 SHAKE stats (type/ave/delta) on step 2205000 - 2 0.957001 6.24766e-06 - 2 104.52 0.000416375 ----------------- Step 2205000 ----- CPU = 33330.8341 (sec) ---------------- -TotEng = -3266.4511 KinEng = 645.9537 Temp = 299.3150 -PotEng = -3912.4048 E_bond = 0.2879 E_angle = 1.4656 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.0611 -E_coul = 27111.0654 E_long = -31753.2847 Press = 136.8855 -Volume = 11011.0948 + 2 0.957005 6.15414e-06 + 2 104.52 0.000479957 +---------------- Step 2205000 ----- CPU = 21026.0229 (sec) ---------------- +TotEng = -3239.6451 KinEng = 675.7127 Temp = 313.1044 +PotEng = -3915.3578 E_bond = 2.6551 E_angle = 1.1257 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.6816 +E_coul = 27122.4983 E_long = -31737.3185 Press = -662.9655 +Volume = 10948.1892 SHAKE stats (type/ave/delta) on step 2210000 - 2 0.95696 1.43046e-05 - 2 104.52 0.00139301 ----------------- Step 2210000 ----- CPU = 33411.7047 (sec) ---------------- -TotEng = -3327.0762 KinEng = 658.6577 Temp = 305.2017 -PotEng = -3985.7339 E_bond = 0.3402 E_angle = 1.1682 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.3499 -E_coul = 27018.7303 E_long = -31752.3225 Press = 281.9891 -Volume = 10815.1871 + 2 0.957039 9.45652e-06 + 2 104.52 0.000830135 +---------------- Step 2210000 ----- CPU = 21074.8764 (sec) ---------------- +TotEng = -3280.3908 KinEng = 652.7087 Temp = 302.4451 +PotEng = -3933.0995 E_bond = 3.7132 E_angle = 0.9099 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.1792 +E_coul = 27086.4879 E_long = -31734.3897 Press = -782.5441 +Volume = 11051.2318 SHAKE stats (type/ave/delta) on step 2215000 - 2 0.957018 4.47691e-06 - 2 104.52 0.000404693 ----------------- Step 2215000 ----- CPU = 33500.4409 (sec) ---------------- -TotEng = -3421.6793 KinEng = 600.7655 Temp = 278.3762 -PotEng = -4022.4448 E_bond = 1.6675 E_angle = 2.1326 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.6656 -E_coul = 27015.8634 E_long = -31756.7739 Press = -1609.1790 -Volume = 11086.3811 + 2 0.956987 7.15381e-06 + 2 104.52 0.000736267 +---------------- Step 2215000 ----- CPU = 21123.6034 (sec) ---------------- +TotEng = -3270.8423 KinEng = 632.7816 Temp = 293.2115 +PotEng = -3903.6239 E_bond = 1.1865 E_angle = 0.6571 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.1570 +E_coul = 27054.8842 E_long = -31736.5087 Press = 1407.9303 +Volume = 10822.9341 SHAKE stats (type/ave/delta) on step 2220000 - 2 0.957039 7.12495e-06 - 2 104.52 0.000698839 ----------------- Step 2220000 ----- CPU = 33566.3510 (sec) ---------------- -TotEng = -3306.7579 KinEng = 668.4451 Temp = 309.7368 -PotEng = -3975.2030 E_bond = 0.4688 E_angle = 2.7539 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.4796 -E_coul = 27000.1880 E_long = -31758.0932 Press = 539.9109 -Volume = 11078.1584 + 2 0.956947 5.19294e-06 + 2 104.52 0.000443711 +---------------- Step 2220000 ----- CPU = 21172.1535 (sec) ---------------- +TotEng = -3273.8395 KinEng = 618.8056 Temp = 286.7354 +PotEng = -3892.6451 E_bond = 1.3302 E_angle = 1.8402 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.3363 +E_coul = 27121.3066 E_long = -31733.4584 Press = 185.5441 +Volume = 10937.0451 SHAKE stats (type/ave/delta) on step 2225000 - 2 0.95699 7.60397e-06 - 2 104.52 0.000416013 ----------------- Step 2225000 ----- CPU = 33647.7538 (sec) ---------------- -TotEng = -3280.7074 KinEng = 637.2335 Temp = 295.2744 -PotEng = -3917.9409 E_bond = 0.7936 E_angle = 0.9686 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.4378 -E_coul = 27086.8155 E_long = -31752.9564 Press = 198.2035 -Volume = 11159.0111 + 2 0.957015 8.88246e-06 + 2 104.52 0.000814162 +---------------- Step 2225000 ----- CPU = 21220.3490 (sec) ---------------- +TotEng = -3355.7500 KinEng = 622.2403 Temp = 288.3270 +PotEng = -3977.9904 E_bond = 0.8435 E_angle = 0.5897 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.4522 +E_coul = 26988.7628 E_long = -31736.6385 Press = -88.1458 +Volume = 11197.6972 SHAKE stats (type/ave/delta) on step 2230000 - 2 0.956989 1.05624e-05 - 2 104.52 0.000706948 ----------------- Step 2230000 ----- CPU = 33731.4527 (sec) ---------------- -TotEng = -3345.2483 KinEng = 639.1874 Temp = 296.1797 -PotEng = -3984.4357 E_bond = 0.6067 E_angle = 0.3323 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.6592 -E_coul = 27000.7771 E_long = -31757.8110 Press = 43.8107 -Volume = 11073.6424 + 2 0.956966 4.2675e-06 + 2 104.52 0.000374729 +---------------- Step 2230000 ----- CPU = 21268.8942 (sec) ---------------- +TotEng = -3340.9118 KinEng = 629.4039 Temp = 291.6463 +PotEng = -3970.3157 E_bond = 0.5177 E_angle = 2.1909 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.2565 +E_coul = 27055.2136 E_long = -31736.4945 Press = -713.0786 +Volume = 10846.5685 SHAKE stats (type/ave/delta) on step 2235000 - 2 0.957012 5.87613e-06 - 2 104.52 0.000510733 ----------------- Step 2235000 ----- CPU = 33819.6258 (sec) ---------------- -TotEng = -3287.1087 KinEng = 651.8145 Temp = 302.0307 -PotEng = -3938.9232 E_bond = 1.1692 E_angle = 0.8271 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.5198 -E_coul = 27048.3514 E_long = -31751.7907 Press = 231.7414 -Volume = 11075.6844 + 2 0.957022 8.81386e-06 + 2 104.52 0.00058838 +---------------- Step 2235000 ----- CPU = 21317.6841 (sec) ---------------- +TotEng = -3312.1637 KinEng = 668.4165 Temp = 309.7236 +PotEng = -3980.5802 E_bond = 0.2461 E_angle = 1.2266 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1102 +E_coul = 26983.1306 E_long = -31736.2938 Press = 665.8778 +Volume = 10814.5630 SHAKE stats (type/ave/delta) on step 2240000 - 2 0.956961 7.65789e-06 - 2 104.52 0.000512357 ----------------- Step 2240000 ----- CPU = 33892.1637 (sec) ---------------- -TotEng = -3317.5408 KinEng = 631.7053 Temp = 292.7128 -PotEng = -3949.2461 E_bond = 1.1027 E_angle = 3.1935 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.0180 -E_coul = 27052.6186 E_long = -31756.1789 Press = 537.6823 -Volume = 10878.6603 + 2 0.95704 1.06728e-05 + 2 104.52 0.000678074 +---------------- Step 2240000 ----- CPU = 21365.9022 (sec) ---------------- +TotEng = -3293.5311 KinEng = 651.4771 Temp = 301.8744 +PotEng = -3945.0082 E_bond = 2.0080 E_angle = 1.9256 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.6706 +E_coul = 27071.1065 E_long = -31739.7188 Press = -491.1946 +Volume = 11045.1366 SHAKE stats (type/ave/delta) on step 2245000 - 2 0.957018 6.15992e-06 - 2 104.52 0.000727762 ----------------- Step 2245000 ----- CPU = 33967.9157 (sec) ---------------- -TotEng = -3313.2136 KinEng = 632.1515 Temp = 292.9195 -PotEng = -3945.3650 E_bond = 0.6353 E_angle = 2.3137 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.2792 -E_coul = 27007.7333 E_long = -31757.3265 Press = 1294.5069 -Volume = 10918.3102 + 2 0.956987 5.29612e-06 + 2 104.52 0.00043066 +---------------- Step 2245000 ----- CPU = 21413.4275 (sec) ---------------- +TotEng = -3238.2400 KinEng = 640.6319 Temp = 296.8491 +PotEng = -3878.8719 E_bond = 1.4058 E_angle = 2.9383 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.5683 +E_coul = 27175.3988 E_long = -31733.1830 Press = -1089.1387 +Volume = 11226.9158 SHAKE stats (type/ave/delta) on step 2250000 - 2 0.956935 4.95861e-06 - 2 104.52 0.00041818 ----------------- Step 2250000 ----- CPU = 34057.3266 (sec) ---------------- -TotEng = -3267.5049 KinEng = 660.3597 Temp = 305.9903 -PotEng = -3927.8646 E_bond = 0.5408 E_angle = 1.3137 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.0078 -E_coul = 27113.1954 E_long = -31755.9222 Press = -310.0723 -Volume = 11066.4048 + 2 0.956973 4.59917e-06 + 2 104.52 0.000375651 +---------------- Step 2250000 ----- CPU = 21460.9390 (sec) ---------------- +TotEng = -3255.8854 KinEng = 630.5709 Temp = 292.1871 +PotEng = -3886.4563 E_bond = 1.6758 E_angle = 1.0710 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.5268 +E_coul = 27147.0518 E_long = -31735.7818 Press = -945.5488 +Volume = 11275.1501 SHAKE stats (type/ave/delta) on step 2255000 - 2 0.95698 7.13919e-06 - 2 104.52 0.000525365 ----------------- Step 2255000 ----- CPU = 34137.2772 (sec) ---------------- -TotEng = -3254.0032 KinEng = 667.3321 Temp = 309.2211 -PotEng = -3921.3352 E_bond = 1.4110 E_angle = 1.6678 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.1290 -E_coul = 27135.4941 E_long = -31757.0371 Press = -702.3071 -Volume = 11191.9444 + 2 0.956939 9.67457e-06 + 2 104.52 0.000872883 +---------------- Step 2255000 ----- CPU = 21506.3398 (sec) ---------------- +TotEng = -3240.1982 KinEng = 664.5739 Temp = 307.9431 +PotEng = -3904.7721 E_bond = 0.4312 E_angle = 1.0194 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 630.8492 +E_coul = 27200.1352 E_long = -31737.2072 Press = -1687.2300 +Volume = 11021.2675 SHAKE stats (type/ave/delta) on step 2260000 - 2 0.957025 1.39617e-05 - 2 104.52 0.00112678 ----------------- Step 2260000 ----- CPU = 34217.2395 (sec) ---------------- -TotEng = -3232.3698 KinEng = 653.9303 Temp = 303.0111 -PotEng = -3886.3001 E_bond = 1.3397 E_angle = 0.6513 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.0147 -E_coul = 27111.5900 E_long = -31753.8958 Press = 455.6929 -Volume = 11146.8586 + 2 0.95703 1.29798e-05 + 2 104.52 0.000648982 +---------------- Step 2260000 ----- CPU = 21551.8527 (sec) ---------------- +TotEng = -3282.9730 KinEng = 631.7931 Temp = 292.7534 +PotEng = -3914.7661 E_bond = 0.2268 E_angle = 2.7072 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2744 +E_coul = 27078.1758 E_long = -31734.1503 Press = 54.1039 +Volume = 10922.9634 SHAKE stats (type/ave/delta) on step 2265000 - 2 0.957016 7.7442e-06 - 2 104.52 0.000703867 ----------------- Step 2265000 ----- CPU = 34285.4082 (sec) ---------------- -TotEng = -3309.0372 KinEng = 678.1316 Temp = 314.2253 -PotEng = -3987.1688 E_bond = 1.0984 E_angle = 2.4887 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.5191 -E_coul = 26978.4221 E_long = -31754.6971 Press = 758.7342 -Volume = 10934.9039 + 2 0.957035 7.42468e-06 + 2 104.52 0.000545054 +---------------- Step 2265000 ----- CPU = 21597.5178 (sec) ---------------- +TotEng = -3301.7104 KinEng = 653.1486 Temp = 302.6489 +PotEng = -3954.8591 E_bond = 0.2881 E_angle = 2.9493 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.6599 +E_coul = 27087.7145 E_long = -31736.4709 Press = -1186.7152 +Volume = 11170.4930 SHAKE stats (type/ave/delta) on step 2270000 - 2 0.957015 6.24316e-06 - 2 104.52 0.000451279 ----------------- Step 2270000 ----- CPU = 34362.4087 (sec) ---------------- -TotEng = -3359.9518 KinEng = 631.3406 Temp = 292.5438 -PotEng = -3991.2924 E_bond = 1.3630 E_angle = 1.9848 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.2885 -E_coul = 26965.2533 E_long = -31754.1820 Press = 1011.7723 -Volume = 10797.0769 + 2 0.957024 5.52326e-06 + 2 104.52 0.000443451 +---------------- Step 2270000 ----- CPU = 21642.8167 (sec) ---------------- +TotEng = -3276.3431 KinEng = 655.3466 Temp = 303.6674 +PotEng = -3931.6897 E_bond = 0.9047 E_angle = 1.3519 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.4984 +E_coul = 27024.4585 E_long = -31736.9032 Press = 1610.4770 +Volume = 10609.9167 SHAKE stats (type/ave/delta) on step 2275000 - 2 0.956985 7.07993e-06 - 2 104.52 0.000646094 ----------------- Step 2275000 ----- CPU = 34444.9463 (sec) ---------------- -TotEng = -3247.7795 KinEng = 654.1189 Temp = 303.0985 -PotEng = -3901.8983 E_bond = 1.2409 E_angle = 1.0028 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.0054 -E_coul = 27141.6950 E_long = -31754.8424 Press = -243.6310 -Volume = 11001.3159 + 2 0.956992 6.51295e-06 + 2 104.52 0.00078878 +---------------- Step 2275000 ----- CPU = 21688.2070 (sec) ---------------- +TotEng = -3291.9280 KinEng = 656.6596 Temp = 304.2758 +PotEng = -3948.5875 E_bond = 0.3875 E_angle = 1.3777 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.5863 +E_coul = 27067.6736 E_long = -31737.6127 Press = -224.7311 +Volume = 10948.0592 SHAKE stats (type/ave/delta) on step 2280000 - 2 0.95695 6.4273e-06 - 2 104.52 0.000653 ----------------- Step 2280000 ----- CPU = 34515.4110 (sec) ---------------- -TotEng = -3318.6150 KinEng = 628.2914 Temp = 291.1308 -PotEng = -3946.9064 E_bond = 1.7676 E_angle = 1.1444 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0228 -E_coul = 27069.1202 E_long = -31753.9614 Press = -558.8779 -Volume = 11225.6178 + 2 0.956976 1.00514e-05 + 2 104.52 0.000610357 +---------------- Step 2280000 ----- CPU = 21736.8912 (sec) ---------------- +TotEng = -3316.6588 KinEng = 666.2796 Temp = 308.7334 +PotEng = -3982.9384 E_bond = 0.8079 E_angle = 0.5722 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.4979 +E_coul = 27013.4251 E_long = -31738.2415 Press = -698.5822 +Volume = 11131.2260 SHAKE stats (type/ave/delta) on step 2285000 - 2 0.956964 5.13006e-06 - 2 104.52 0.000586929 ----------------- Step 2285000 ----- CPU = 34576.1378 (sec) ---------------- -TotEng = -3355.4872 KinEng = 649.2747 Temp = 300.8539 -PotEng = -4004.7619 E_bond = 2.1013 E_angle = 3.5081 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1525 -E_coul = 26977.8721 E_long = -31759.3958 Press = 586.4222 -Volume = 10820.1741 + 2 0.956969 5.29663e-06 + 2 104.52 0.000496851 +---------------- Step 2285000 ----- CPU = 21784.9936 (sec) ---------------- +TotEng = -3277.8060 KinEng = 651.2660 Temp = 301.7766 +PotEng = -3929.0719 E_bond = 0.5906 E_angle = 1.7032 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.1332 +E_coul = 27055.2896 E_long = -31733.7885 Press = 58.8377 +Volume = 11168.5988 SHAKE stats (type/ave/delta) on step 2290000 - 2 0.956978 5.97301e-06 - 2 104.52 0.000802053 ----------------- Step 2290000 ----- CPU = 34650.9026 (sec) ---------------- -TotEng = -3305.4522 KinEng = 646.4512 Temp = 299.5456 -PotEng = -3951.9034 E_bond = 2.0783 E_angle = 0.9279 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.0199 -E_coul = 27053.5626 E_long = -31756.4921 Press = -115.3278 -Volume = 11015.7085 + 2 0.956987 1.54635e-05 + 2 104.52 0.00140327 +---------------- Step 2290000 ----- CPU = 21832.8303 (sec) ---------------- +TotEng = -3267.9925 KinEng = 649.9538 Temp = 301.1685 +PotEng = -3917.9463 E_bond = 0.9597 E_angle = 1.3229 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.6025 +E_coul = 27105.0128 E_long = -31736.8441 Press = -84.0372 +Volume = 10847.6606 SHAKE stats (type/ave/delta) on step 2295000 - 2 0.957004 1.57563e-05 - 2 104.52 0.00182076 ----------------- Step 2295000 ----- CPU = 34739.3784 (sec) ---------------- -TotEng = -3323.0740 KinEng = 664.7265 Temp = 308.0138 -PotEng = -3987.8006 E_bond = 1.2692 E_angle = 1.1906 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.5633 -E_coul = 27056.0080 E_long = -31754.8317 Press = -1058.1709 -Volume = 11185.8764 + 2 0.957012 9.78794e-06 + 2 104.52 0.00083845 +---------------- Step 2295000 ----- CPU = 21880.4850 (sec) ---------------- +TotEng = -3257.6843 KinEng = 630.7442 Temp = 292.2674 +PotEng = -3888.4285 E_bond = 0.6379 E_angle = 1.3116 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.0510 +E_coul = 27153.2627 E_long = -31738.6917 Press = -155.5156 +Volume = 10913.0700 SHAKE stats (type/ave/delta) on step 2300000 - 2 0.956949 9.80361e-06 - 2 104.52 0.000886959 ----------------- Step 2300000 ----- CPU = 34807.3497 (sec) ---------------- -TotEng = -3366.2365 KinEng = 627.3095 Temp = 290.6759 -PotEng = -3993.5460 E_bond = 1.7865 E_angle = 0.9817 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 839.6803 -E_coul = 26919.0367 E_long = -31755.0312 Press = 1730.3297 -Volume = 10869.1012 + 2 0.956953 4.976e-06 + 2 104.52 0.0005661 +---------------- Step 2300000 ----- CPU = 21928.6777 (sec) ---------------- +TotEng = -3290.0187 KinEng = 656.3824 Temp = 304.1474 +PotEng = -3946.4011 E_bond = 0.1122 E_angle = 2.6029 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.8571 +E_coul = 27092.0043 E_long = -31735.9775 Press = -987.7793 +Volume = 10967.0908 SHAKE stats (type/ave/delta) on step 2305000 - 2 0.95701 9.335e-06 - 2 104.52 0.000688484 ----------------- Step 2305000 ----- CPU = 34871.0985 (sec) ---------------- -TotEng = -3246.2489 KinEng = 654.3444 Temp = 303.2030 -PotEng = -3900.5933 E_bond = 1.4339 E_angle = 5.3904 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.3615 -E_coul = 27086.8811 E_long = -31752.6601 Press = 699.6405 -Volume = 10974.0753 + 2 0.956934 8.14907e-06 + 2 104.52 0.000871308 +---------------- Step 2305000 ----- CPU = 21976.6654 (sec) ---------------- +TotEng = -3224.3595 KinEng = 661.4308 Temp = 306.4867 +PotEng = -3885.7903 E_bond = 0.2302 E_angle = 2.4210 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 642.5722 +E_coul = 27205.2238 E_long = -31736.2375 Press = -1501.8498 +Volume = 11108.9386 SHAKE stats (type/ave/delta) on step 2310000 - 2 0.956957 9.93648e-06 - 2 104.52 0.000953413 ----------------- Step 2310000 ----- CPU = 34951.2974 (sec) ---------------- -TotEng = -3367.4279 KinEng = 660.3143 Temp = 305.9693 -PotEng = -4027.7422 E_bond = 1.5650 E_angle = 3.0926 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.2649 -E_coul = 26948.0348 E_long = -31756.6995 Press = -87.6661 -Volume = 10931.9811 + 2 0.957031 7.64921e-06 + 2 104.52 0.000755676 +---------------- Step 2310000 ----- CPU = 22024.2214 (sec) ---------------- +TotEng = -3357.6972 KinEng = 610.4385 Temp = 282.8584 +PotEng = -3968.1357 E_bond = 0.8202 E_angle = 0.7568 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.6377 +E_coul = 27041.2717 E_long = -31738.6221 Press = -538.1882 +Volume = 11094.5928 SHAKE stats (type/ave/delta) on step 2315000 - 2 0.957043 6.53865e-06 - 2 104.52 0.000518591 ----------------- Step 2315000 ----- CPU = 35026.2613 (sec) ---------------- -TotEng = -3269.1038 KinEng = 649.4456 Temp = 300.9330 -PotEng = -3918.5493 E_bond = 0.0468 E_angle = 1.1868 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.4394 -E_coul = 27086.3335 E_long = -31751.5558 Press = 51.0650 -Volume = 11221.3551 + 2 0.95692 6.27253e-06 + 2 104.52 0.000453879 +---------------- Step 2315000 ----- CPU = 22072.6273 (sec) ---------------- +TotEng = -3341.3473 KinEng = 640.4876 Temp = 296.7822 +PotEng = -3981.8349 E_bond = 0.0952 E_angle = 1.1038 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.2288 +E_coul = 26996.7984 E_long = -31735.0611 Press = -109.7200 +Volume = 11072.4413 SHAKE stats (type/ave/delta) on step 2320000 - 2 0.957019 5.44922e-06 - 2 104.52 0.000438822 ----------------- Step 2320000 ----- CPU = 35097.4993 (sec) ---------------- -TotEng = -3267.0210 KinEng = 671.0233 Temp = 310.9315 -PotEng = -3938.0443 E_bond = 0.6039 E_angle = 2.8275 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.9556 -E_coul = 27106.5750 E_long = -31757.0062 Press = -452.7964 -Volume = 11024.1166 + 2 0.957083 8.13305e-06 + 2 104.52 0.000781041 +---------------- Step 2320000 ----- CPU = 22120.7469 (sec) ---------------- +TotEng = -3256.3365 KinEng = 682.7237 Temp = 316.3531 +PotEng = -3939.0603 E_bond = 0.6076 E_angle = 0.9394 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.0266 +E_coul = 27084.1947 E_long = -31732.8285 Press = -694.4769 +Volume = 11143.2988 SHAKE stats (type/ave/delta) on step 2325000 - 2 0.956971 7.15163e-06 - 2 104.52 0.000583737 ----------------- Step 2325000 ----- CPU = 35178.0648 (sec) ---------------- -TotEng = -3300.0417 KinEng = 641.6074 Temp = 297.3011 -PotEng = -3941.6491 E_bond = 0.4798 E_angle = 1.3295 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.1704 -E_coul = 27101.9993 E_long = -31755.6280 Press = -647.3657 -Volume = 11120.9525 + 2 0.957039 5.90568e-06 + 2 104.52 0.000460353 +---------------- Step 2325000 ----- CPU = 22168.3529 (sec) ---------------- +TotEng = -3265.9504 KinEng = 688.0735 Temp = 318.8321 +PotEng = -3954.0239 E_bond = 0.5792 E_angle = 1.3432 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.0357 +E_coul = 27040.2447 E_long = -31736.2267 Press = 157.0943 +Volume = 10865.7861 SHAKE stats (type/ave/delta) on step 2330000 - 2 0.957018 7.25683e-06 - 2 104.52 0.000541511 ----------------- Step 2330000 ----- CPU = 35260.7964 (sec) ---------------- -TotEng = -3297.6348 KinEng = 654.0949 Temp = 303.0874 -PotEng = -3951.7297 E_bond = 0.9322 E_angle = 1.5075 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.7829 -E_coul = 26992.1884 E_long = -31755.1409 Press = 1341.3034 -Volume = 10901.0517 + 2 0.956974 7.36079e-06 + 2 104.52 0.000704208 +---------------- Step 2330000 ----- CPU = 22217.0161 (sec) ---------------- +TotEng = -3310.4298 KinEng = 640.3671 Temp = 296.7264 +PotEng = -3950.7968 E_bond = 0.3421 E_angle = 0.3403 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.5687 +E_coul = 27031.8932 E_long = -31737.9412 Press = 62.4059 +Volume = 11092.6754 SHAKE stats (type/ave/delta) on step 2335000 - 2 0.957032 5.81499e-06 - 2 104.52 0.000496703 ----------------- Step 2335000 ----- CPU = 35330.8377 (sec) ---------------- -TotEng = -3284.1019 KinEng = 687.7898 Temp = 318.7006 -PotEng = -3971.8917 E_bond = 1.2600 E_angle = 0.6549 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.3369 -E_coul = 26992.7454 E_long = -31752.8889 Press = 669.4095 -Volume = 11153.6869 + 2 0.957011 1.51794e-05 + 2 104.52 0.000898295 +---------------- Step 2335000 ----- CPU = 22264.3821 (sec) ---------------- +TotEng = -3338.1237 KinEng = 638.7919 Temp = 295.9965 +PotEng = -3976.9156 E_bond = 0.2284 E_angle = 2.0150 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.0607 +E_coul = 26947.6788 E_long = -31737.8985 Press = 1257.9914 +Volume = 11012.4863 SHAKE stats (type/ave/delta) on step 2340000 - 2 0.957071 6.16209e-06 - 2 104.52 0.000388707 ----------------- Step 2340000 ----- CPU = 35392.4201 (sec) ---------------- -TotEng = -3227.5658 KinEng = 661.9791 Temp = 306.7407 -PotEng = -3889.5449 E_bond = 0.5378 E_angle = 4.1378 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.3850 -E_coul = 27092.7628 E_long = -31754.3683 Press = 1192.9370 -Volume = 10950.9414 + 2 0.956991 7.73991e-06 + 2 104.52 0.00068234 +---------------- Step 2340000 ----- CPU = 22312.0430 (sec) ---------------- +TotEng = -3323.6928 KinEng = 651.1610 Temp = 301.7279 +PotEng = -3974.8539 E_bond = 0.4296 E_angle = 0.6769 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.2428 +E_coul = 27047.3574 E_long = -31739.5605 Press = -703.6167 +Volume = 11067.8711 SHAKE stats (type/ave/delta) on step 2345000 - 2 0.956971 7.41062e-06 - 2 104.52 0.000895912 ----------------- Step 2345000 ----- CPU = 35460.2922 (sec) ---------------- -TotEng = -3216.1448 KinEng = 715.2018 Temp = 331.4025 -PotEng = -3931.3466 E_bond = 1.8694 E_angle = 1.7221 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.5928 -E_coul = 27094.2216 E_long = -31755.7526 Press = 487.8116 -Volume = 10950.3068 + 2 0.956998 1.061e-05 + 2 104.52 0.00097183 +---------------- Step 2345000 ----- CPU = 22360.0245 (sec) ---------------- +TotEng = -3260.1623 KinEng = 662.8055 Temp = 307.1236 +PotEng = -3922.9679 E_bond = 0.7603 E_angle = 0.3585 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.7727 +E_coul = 27073.0117 E_long = -31736.8711 Press = 436.6507 +Volume = 10889.4035 SHAKE stats (type/ave/delta) on step 2350000 - 2 0.957003 1.13555e-05 - 2 104.52 0.00105093 ----------------- Step 2350000 ----- CPU = 35526.0272 (sec) ---------------- -TotEng = -3272.0232 KinEng = 644.7651 Temp = 298.7642 -PotEng = -3916.7882 E_bond = 1.3040 E_angle = 0.6576 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.3071 -E_coul = 27062.0442 E_long = -31753.1011 Press = 1025.4407 -Volume = 10846.4143 + 2 0.956986 5.322e-06 + 2 104.52 0.00047669 +---------------- Step 2350000 ----- CPU = 22408.3188 (sec) ---------------- +TotEng = -3292.7564 KinEng = 659.7433 Temp = 305.7047 +PotEng = -3952.4997 E_bond = 1.2559 E_angle = 1.1423 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.5067 +E_coul = 27082.1582 E_long = -31738.5629 Press = -722.0537 +Volume = 11047.0488 SHAKE stats (type/ave/delta) on step 2355000 - 2 0.956979 6.16749e-06 - 2 104.52 0.000391359 ----------------- Step 2355000 ----- CPU = 35591.6611 (sec) ---------------- -TotEng = -3278.9371 KinEng = 633.7571 Temp = 293.6635 -PotEng = -3912.6943 E_bond = 1.3682 E_angle = 0.9428 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.7683 -E_coul = 27103.3373 E_long = -31757.1108 Press = -5.0551 -Volume = 10965.8515 + 2 0.957027 1.00096e-05 + 2 104.52 0.00079093 +---------------- Step 2355000 ----- CPU = 22457.5556 (sec) ---------------- +TotEng = -3271.7967 KinEng = 626.9596 Temp = 290.5138 +PotEng = -3898.7563 E_bond = 0.4841 E_angle = 0.9237 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.6767 +E_coul = 27158.6282 E_long = -31737.4691 Press = -616.5026 +Volume = 10935.6520 SHAKE stats (type/ave/delta) on step 2360000 - 2 0.956983 5.17511e-06 - 2 104.52 0.000502859 ----------------- Step 2360000 ----- CPU = 35674.5549 (sec) ---------------- -TotEng = -3312.2819 KinEng = 634.9203 Temp = 294.2025 -PotEng = -3947.2022 E_bond = 0.6191 E_angle = 1.4829 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 668.8311 -E_coul = 27136.8517 E_long = -31754.9870 Press = -1517.0964 -Volume = 11092.9298 + 2 0.957049 6.37222e-06 + 2 104.52 0.000598784 +---------------- Step 2360000 ----- CPU = 22506.0232 (sec) ---------------- +TotEng = -3232.0727 KinEng = 652.8128 Temp = 302.4933 +PotEng = -3884.8855 E_bond = 0.3219 E_angle = 1.2355 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.3735 +E_coul = 27096.7828 E_long = -31732.5991 Press = 206.7949 +Volume = 11220.4551 SHAKE stats (type/ave/delta) on step 2365000 - 2 0.957058 1.38365e-05 - 2 104.52 0.000865518 ----------------- Step 2365000 ----- CPU = 35746.3744 (sec) ---------------- -TotEng = -3313.3363 KinEng = 628.6852 Temp = 291.3133 -PotEng = -3942.0214 E_bond = 0.9371 E_angle = 2.3912 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.2992 -E_coul = 27056.7310 E_long = -31756.3800 Press = 730.6482 -Volume = 10772.2900 + 2 0.957025 7.81676e-06 + 2 104.52 0.000802034 +---------------- Step 2365000 ----- CPU = 22554.2383 (sec) ---------------- +TotEng = -3305.9959 KinEng = 635.3891 Temp = 294.4197 +PotEng = -3941.3850 E_bond = 1.8138 E_angle = 1.7082 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.6704 +E_coul = 27081.7315 E_long = -31735.3089 Press = -655.8621 +Volume = 10889.7435 SHAKE stats (type/ave/delta) on step 2370000 - 2 0.957031 6.01569e-06 - 2 104.52 0.00049421 ----------------- Step 2370000 ----- CPU = 35810.6158 (sec) ---------------- -TotEng = -3254.9121 KinEng = 660.6933 Temp = 306.1449 -PotEng = -3915.6054 E_bond = 0.1745 E_angle = 2.3924 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.7860 -E_coul = 27056.7692 E_long = -31756.7275 Press = 769.6691 -Volume = 11175.1078 + 2 0.957031 8.42076e-06 + 2 104.52 0.00074654 +---------------- Step 2370000 ----- CPU = 22602.6845 (sec) ---------------- +TotEng = -3258.4836 KinEng = 662.9366 Temp = 307.1844 +PotEng = -3921.4202 E_bond = 1.0788 E_angle = 1.1015 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.1128 +E_coul = 27067.5799 E_long = -31737.2932 Press = 620.0008 +Volume = 10898.1046 SHAKE stats (type/ave/delta) on step 2375000 - 2 0.957064 8.33964e-06 - 2 104.52 0.000550952 ----------------- Step 2375000 ----- CPU = 35881.1366 (sec) ---------------- -TotEng = -3278.8848 KinEng = 646.1933 Temp = 299.4260 -PotEng = -3925.0781 E_bond = 2.6480 E_angle = 2.9393 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.7275 -E_coul = 27038.2029 E_long = -31753.5959 Press = 562.5028 -Volume = 11137.8237 + 2 0.957004 9.31263e-06 + 2 104.52 0.000745407 +---------------- Step 2375000 ----- CPU = 22650.3173 (sec) ---------------- +TotEng = -3291.1810 KinEng = 653.3217 Temp = 302.7291 +PotEng = -3944.5027 E_bond = 0.4784 E_angle = 0.9291 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5623 +E_coul = 27008.4684 E_long = -31736.9408 Press = 821.0804 +Volume = 11036.5725 SHAKE stats (type/ave/delta) on step 2380000 - 2 0.956959 9.2171e-06 - 2 104.52 0.000749303 ----------------- Step 2380000 ----- CPU = 35955.6704 (sec) ---------------- -TotEng = -3314.6820 KinEng = 645.3048 Temp = 299.0144 -PotEng = -3959.9868 E_bond = 1.0402 E_angle = 2.0349 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.1243 -E_coul = 27057.9688 E_long = -31757.1550 Press = 200.5042 -Volume = 10823.6612 + 2 0.957006 5.80047e-06 + 2 104.52 0.000427083 +---------------- Step 2380000 ----- CPU = 22695.0997 (sec) ---------------- +TotEng = -3312.9291 KinEng = 640.2586 Temp = 296.6761 +PotEng = -3953.1877 E_bond = 0.5018 E_angle = 0.9992 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.1945 +E_coul = 27063.3208 E_long = -31738.2041 Press = -100.4428 +Volume = 10858.0229 SHAKE stats (type/ave/delta) on step 2385000 - 2 0.957036 4.59906e-06 - 2 104.52 0.000438288 ----------------- Step 2385000 ----- CPU = 36039.6143 (sec) ---------------- -TotEng = -3287.6079 KinEng = 659.2027 Temp = 305.4542 -PotEng = -3946.8106 E_bond = 1.5011 E_angle = 0.9876 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.7296 -E_coul = 27086.4945 E_long = -31754.5234 Press = -561.6225 -Volume = 11128.9842 + 2 0.956992 6.22943e-06 + 2 104.52 0.000529974 +---------------- Step 2385000 ----- CPU = 22739.9885 (sec) ---------------- +TotEng = -3211.0516 KinEng = 654.5269 Temp = 303.2876 +PotEng = -3865.5785 E_bond = 1.1576 E_angle = 0.3608 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7400 +E_coul = 27151.3674 E_long = -31735.2043 Press = 111.7950 +Volume = 10978.4139 SHAKE stats (type/ave/delta) on step 2390000 - 2 0.957027 4.44073e-06 - 2 104.52 0.000382238 ----------------- Step 2390000 ----- CPU = 36126.4537 (sec) ---------------- -TotEng = -3329.5378 KinEng = 646.1932 Temp = 299.4260 -PotEng = -3975.7310 E_bond = 1.6375 E_angle = 2.0491 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.8690 -E_coul = 27037.5131 E_long = -31753.7997 Press = -510.9483 -Volume = 11155.8643 + 2 0.956987 8.87829e-06 + 2 104.52 0.000960968 +---------------- Step 2390000 ----- CPU = 22785.3863 (sec) ---------------- +TotEng = -3290.5629 KinEng = 637.5816 Temp = 295.4356 +PotEng = -3928.1445 E_bond = 0.8223 E_angle = 0.4640 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.8649 +E_coul = 27099.6337 E_long = -31737.9294 Press = -442.4594 +Volume = 10998.0330 SHAKE stats (type/ave/delta) on step 2395000 - 2 0.956967 5.18414e-06 - 2 104.52 0.000406089 ----------------- Step 2395000 ----- CPU = 36201.3786 (sec) ---------------- -TotEng = -3316.1886 KinEng = 634.9852 Temp = 294.2326 -PotEng = -3951.1738 E_bond = 1.6096 E_angle = 0.8421 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8114 -E_coul = 27062.2047 E_long = -31756.6415 Press = -255.7929 -Volume = 11086.3422 + 2 0.956981 5.37462e-06 + 2 104.52 0.000422199 +---------------- Step 2395000 ----- CPU = 22831.5600 (sec) ---------------- +TotEng = -3330.9780 KinEng = 642.1436 Temp = 297.5495 +PotEng = -3973.1216 E_bond = 0.3166 E_angle = 0.7222 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2425 +E_coul = 27073.6498 E_long = -31738.0526 Press = -609.1824 +Volume = 10762.8302 SHAKE stats (type/ave/delta) on step 2400000 - 2 0.957077 1.7324e-05 - 2 104.52 0.00119618 ----------------- Step 2400000 ----- CPU = 36287.3136 (sec) ---------------- -TotEng = -3336.6757 KinEng = 651.8918 Temp = 302.0665 -PotEng = -3988.5674 E_bond = 0.4849 E_angle = 3.6515 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 814.6279 -E_coul = 26949.7378 E_long = -31757.0695 Press = 1111.8412 -Volume = 11035.2939 + 2 0.957058 6.00919e-06 + 2 104.52 0.000559939 +---------------- Step 2400000 ----- CPU = 22877.7808 (sec) ---------------- +TotEng = -3283.3067 KinEng = 630.0904 Temp = 291.9645 +PotEng = -3913.3971 E_bond = 1.8366 E_angle = 0.3685 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.4341 +E_coul = 27088.6158 E_long = -31735.6523 Press = 691.2850 +Volume = 10657.9516 SHAKE stats (type/ave/delta) on step 2405000 - 2 0.956995 1.0063e-05 - 2 104.52 0.0012262 ----------------- Step 2405000 ----- CPU = 36354.8125 (sec) ---------------- -TotEng = -3291.6145 KinEng = 640.0227 Temp = 296.5668 -PotEng = -3931.6372 E_bond = 1.5124 E_angle = 3.9511 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7287 -E_coul = 27056.8211 E_long = -31756.6505 Press = 852.9643 -Volume = 10830.2260 + 2 0.957024 1.0217e-05 + 2 104.52 0.000880325 +---------------- Step 2405000 ----- CPU = 22926.2329 (sec) ---------------- +TotEng = -3313.0232 KinEng = 658.5880 Temp = 305.1694 +PotEng = -3971.6111 E_bond = 0.5531 E_angle = 1.2528 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1064 +E_coul = 26994.6667 E_long = -31739.1901 Press = 681.5777 +Volume = 10881.5470 SHAKE stats (type/ave/delta) on step 2410000 - 2 0.956967 9.68637e-06 - 2 104.52 0.000565533 ----------------- Step 2410000 ----- CPU = 36435.5863 (sec) ---------------- -TotEng = -3304.3420 KinEng = 629.9481 Temp = 291.8985 -PotEng = -3934.2901 E_bond = 1.8095 E_angle = 1.1905 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.8549 -E_coul = 27073.5135 E_long = -31755.6586 Press = 363.8164 -Volume = 11015.6063 + 2 0.956972 1.20061e-05 + 2 104.52 0.000871859 +---------------- Step 2410000 ----- CPU = 22974.2014 (sec) ---------------- +TotEng = -3250.8072 KinEng = 656.7202 Temp = 304.3039 +PotEng = -3907.5274 E_bond = 1.4756 E_angle = 2.4054 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6381 +E_coul = 27093.4890 E_long = -31738.5355 Press = 310.3525 +Volume = 11025.9670 SHAKE stats (type/ave/delta) on step 2415000 - 2 0.957013 7.18076e-06 - 2 104.52 0.000481579 ----------------- Step 2415000 ----- CPU = 36516.0260 (sec) ---------------- -TotEng = -3320.9934 KinEng = 644.0365 Temp = 298.4267 -PotEng = -3965.0299 E_bond = 1.1145 E_angle = 0.3344 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.7664 -E_coul = 27052.5948 E_long = -31755.8401 Press = 271.1774 -Volume = 10771.1104 + 2 0.957072 6.57319e-06 + 2 104.52 0.000480464 +---------------- Step 2415000 ----- CPU = 23022.7372 (sec) ---------------- +TotEng = -3281.6683 KinEng = 652.8339 Temp = 302.5031 +PotEng = -3934.5022 E_bond = 1.0796 E_angle = 0.5642 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.3112 +E_coul = 27054.6553 E_long = -31737.1125 Press = 397.2494 +Volume = 10824.4866 SHAKE stats (type/ave/delta) on step 2420000 - 2 0.957016 1.12365e-05 - 2 104.52 0.00074442 ----------------- Step 2420000 ----- CPU = 36599.2514 (sec) ---------------- -TotEng = -3269.9457 KinEng = 654.5210 Temp = 303.2849 -PotEng = -3924.4667 E_bond = 2.0133 E_angle = 1.1066 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.6172 -E_coul = 27092.9592 E_long = -31755.1630 Press = 125.4985 -Volume = 10991.5952 + 2 0.957014 9.57495e-06 + 2 104.52 0.000936738 +---------------- Step 2420000 ----- CPU = 23071.6387 (sec) ---------------- +TotEng = -3301.3862 KinEng = 637.7079 Temp = 295.4942 +PotEng = -3939.0941 E_bond = 0.7404 E_angle = 0.8948 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.6206 +E_coul = 26989.5455 E_long = -31734.8954 Press = 1143.0496 +Volume = 11283.2803 SHAKE stats (type/ave/delta) on step 2425000 - 2 0.957031 8.26098e-06 - 2 104.52 0.000960941 ----------------- Step 2425000 ----- CPU = 36670.4979 (sec) ---------------- -TotEng = -3289.8888 KinEng = 649.0706 Temp = 300.7593 -PotEng = -3938.9594 E_bond = 0.4420 E_angle = 0.9809 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.5651 -E_coul = 27082.5245 E_long = -31756.4719 Press = -127.6014 -Volume = 11001.4792 + 2 0.956948 8.48438e-06 + 2 104.52 0.000891214 +---------------- Step 2425000 ----- CPU = 23120.0483 (sec) ---------------- +TotEng = -3294.0387 KinEng = 644.7298 Temp = 298.7479 +PotEng = -3938.7685 E_bond = 2.0097 E_angle = 1.8725 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.1022 +E_coul = 27063.8039 E_long = -31736.5568 Press = -202.9443 +Volume = 10914.9118 SHAKE stats (type/ave/delta) on step 2430000 - 2 0.957069 6.54077e-06 - 2 104.52 0.000635221 ----------------- Step 2430000 ----- CPU = 36739.8945 (sec) ---------------- -TotEng = -3375.6882 KinEng = 614.2462 Temp = 284.6228 -PotEng = -3989.9345 E_bond = 1.7345 E_angle = 1.3767 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8788 -E_coul = 27010.4213 E_long = -31757.3457 Press = -317.2642 -Volume = 11182.5650 + 2 0.956974 5.27285e-06 + 2 104.52 0.000387484 +---------------- Step 2430000 ----- CPU = 23167.1373 (sec) ---------------- +TotEng = -3215.7629 KinEng = 687.6763 Temp = 318.6480 +PotEng = -3903.4392 E_bond = 4.4661 E_angle = 1.3994 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.9760 +E_coul = 27131.0483 E_long = -31736.3290 Press = -246.5748 +Volume = 11055.6696 SHAKE stats (type/ave/delta) on step 2435000 - 2 0.957036 8.29188e-06 - 2 104.52 0.000783133 ----------------- Step 2435000 ----- CPU = 36820.2477 (sec) ---------------- -TotEng = -3256.8411 KinEng = 642.3678 Temp = 297.6534 -PotEng = -3899.2090 E_bond = 2.1097 E_angle = 3.6376 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3519 -E_coul = 27100.2173 E_long = -31755.5254 Press = 757.8504 -Volume = 10960.1965 + 2 0.956947 6.6191e-06 + 2 104.52 0.000554268 +---------------- Step 2435000 ----- CPU = 23215.9837 (sec) ---------------- +TotEng = -3308.5729 KinEng = 633.9095 Temp = 293.7341 +PotEng = -3942.4825 E_bond = 3.2837 E_angle = 2.2051 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.6248 +E_coul = 27021.1130 E_long = -31736.7090 Press = 606.4568 +Volume = 11106.8656 SHAKE stats (type/ave/delta) on step 2440000 - 2 0.956955 6.66836e-06 - 2 104.52 0.000628789 ----------------- Step 2440000 ----- CPU = 36888.3887 (sec) ---------------- -TotEng = -3298.9207 KinEng = 618.6352 Temp = 286.6565 -PotEng = -3917.5559 E_bond = 1.2148 E_angle = 0.2885 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.7810 -E_coul = 27143.5021 E_long = -31758.3423 Press = -539.3120 -Volume = 10832.3824 + 2 0.956962 6.98849e-06 + 2 104.52 0.000429454 +---------------- Step 2440000 ----- CPU = 23264.3883 (sec) ---------------- +TotEng = -3318.5274 KinEng = 646.5790 Temp = 299.6048 +PotEng = -3965.1064 E_bond = 2.5543 E_angle = 1.5975 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.7592 +E_coul = 26973.2443 E_long = -31738.2616 Press = 889.2526 +Volume = 11096.2893 SHAKE stats (type/ave/delta) on step 2445000 - 2 0.956983 7.05987e-06 - 2 104.52 0.000615397 ----------------- Step 2445000 ----- CPU = 36953.9689 (sec) ---------------- -TotEng = -3302.7731 KinEng = 641.2545 Temp = 297.1376 -PotEng = -3944.0276 E_bond = 1.8376 E_angle = 2.4154 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.1987 -E_coul = 27073.1446 E_long = -31755.6238 Press = -70.0833 -Volume = 10964.6100 + 2 0.95699 1.70064e-05 + 2 104.52 0.00115672 +---------------- Step 2445000 ----- CPU = 23312.1262 (sec) ---------------- +TotEng = -3270.6260 KinEng = 662.8960 Temp = 307.1656 +PotEng = -3933.5219 E_bond = 1.3193 E_angle = 1.6240 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.9404 +E_coul = 27019.3799 E_long = -31732.7856 Press = 846.2894 +Volume = 11015.8973 SHAKE stats (type/ave/delta) on step 2450000 - 2 0.956991 6.45523e-06 - 2 104.52 0.000431349 ----------------- Step 2450000 ----- CPU = 37025.1388 (sec) ---------------- -TotEng = -3292.2046 KinEng = 663.7393 Temp = 307.5563 -PotEng = -3955.9439 E_bond = 0.1610 E_angle = 0.5535 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7179 -E_coul = 27050.7053 E_long = -31757.0816 Press = 11.1369 -Volume = 11053.5069 + 2 0.957005 4.01474e-06 + 2 104.52 0.000377848 +---------------- Step 2450000 ----- CPU = 23360.3875 (sec) ---------------- +TotEng = -3222.0469 KinEng = 658.8555 Temp = 305.2933 +PotEng = -3880.9024 E_bond = 5.0192 E_angle = 1.3392 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.4939 +E_coul = 27159.7051 E_long = -31738.4599 Press = -270.4907 +Volume = 11035.3301 SHAKE stats (type/ave/delta) on step 2455000 - 2 0.95701 4.87863e-06 - 2 104.52 0.000450445 ----------------- Step 2455000 ----- CPU = 37091.2690 (sec) ---------------- -TotEng = -3228.2635 KinEng = 656.3952 Temp = 304.1533 -PotEng = -3884.6586 E_bond = 0.7688 E_angle = 1.5207 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.0263 -E_coul = 27184.1883 E_long = -31757.1628 Press = -868.2458 -Volume = 11272.2674 + 2 0.957037 1.25674e-05 + 2 104.52 0.000952326 +---------------- Step 2455000 ----- CPU = 23408.1773 (sec) ---------------- +TotEng = -3390.5689 KinEng = 630.9475 Temp = 292.3616 +PotEng = -4021.5164 E_bond = 2.8574 E_angle = 1.7839 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.7788 +E_coul = 26925.7261 E_long = -31737.6626 Press = 197.1428 +Volume = 10996.2520 SHAKE stats (type/ave/delta) on step 2460000 - 2 0.956986 9.52038e-06 - 2 104.52 0.000628016 ----------------- Step 2460000 ----- CPU = 37163.1572 (sec) ---------------- -TotEng = -3211.9723 KinEng = 673.8889 Temp = 312.2593 -PotEng = -3885.8612 E_bond = 2.3878 E_angle = 1.8314 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.2160 -E_coul = 27138.9915 E_long = -31752.2878 Press = 267.0656 -Volume = 11133.9068 + 2 0.956998 6.37274e-06 + 2 104.52 0.00050904 +---------------- Step 2460000 ----- CPU = 23455.9645 (sec) ---------------- +TotEng = -3325.3592 KinEng = 677.7436 Temp = 314.0455 +PotEng = -4003.1029 E_bond = 0.4546 E_angle = 1.1532 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9940 +E_coul = 26995.1870 E_long = -31738.8918 Press = -399.9313 +Volume = 10952.6515 SHAKE stats (type/ave/delta) on step 2465000 - 2 0.957046 6.02766e-06 - 2 104.52 0.000563475 ----------------- Step 2465000 ----- CPU = 37241.9821 (sec) ---------------- -TotEng = -3324.9607 KinEng = 644.5420 Temp = 298.6609 -PotEng = -3969.5027 E_bond = 1.8504 E_angle = 1.0963 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.6383 -E_coul = 27111.3632 E_long = -31754.4510 Press = -1750.5410 -Volume = 11181.3388 + 2 0.957012 4.67415e-06 + 2 104.52 0.000383605 +---------------- Step 2465000 ----- CPU = 23504.7508 (sec) ---------------- +TotEng = -3232.4121 KinEng = 661.6677 Temp = 306.5964 +PotEng = -3894.0798 E_bond = 5.0292 E_angle = 1.0085 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.1479 +E_coul = 27113.7909 E_long = -31737.0563 Press = 129.1084 +Volume = 10887.3271 SHAKE stats (type/ave/delta) on step 2470000 - 2 0.956967 9.23585e-06 - 2 104.52 0.00105818 ----------------- Step 2470000 ----- CPU = 37322.7638 (sec) ---------------- -TotEng = -3205.8703 KinEng = 667.6868 Temp = 309.3855 -PotEng = -3873.5570 E_bond = 0.3508 E_angle = 2.1927 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.8219 -E_coul = 27151.9680 E_long = -31753.8904 Press = 228.0720 -Volume = 11080.5050 + 2 0.956992 6.2081e-06 + 2 104.52 0.000440472 +---------------- Step 2470000 ----- CPU = 23551.6600 (sec) ---------------- +TotEng = -3341.3691 KinEng = 626.6821 Temp = 290.3852 +PotEng = -3968.0512 E_bond = 1.0364 E_angle = 1.5383 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5976 +E_coul = 26991.9249 E_long = -31737.1484 Press = 606.4567 +Volume = 11002.3112 SHAKE stats (type/ave/delta) on step 2475000 - 2 0.956983 7.68194e-06 - 2 104.52 0.000822367 ----------------- Step 2475000 ----- CPU = 37397.5013 (sec) ---------------- -TotEng = -3247.9556 KinEng = 629.8476 Temp = 291.8520 -PotEng = -3877.8032 E_bond = 2.5179 E_angle = 0.5941 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 652.9449 -E_coul = 27221.5279 E_long = -31755.3880 Press = -651.2600 -Volume = 10898.7033 + 2 0.957002 6.71265e-06 + 2 104.52 0.000653129 +---------------- Step 2475000 ----- CPU = 23599.0365 (sec) ---------------- +TotEng = -3261.3067 KinEng = 652.1356 Temp = 302.1795 +PotEng = -3913.4424 E_bond = 2.2628 E_angle = 2.7389 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.1057 +E_coul = 27072.9833 E_long = -31737.5331 Press = 737.7716 +Volume = 10814.0567 SHAKE stats (type/ave/delta) on step 2480000 - 2 0.957015 9.10458e-06 - 2 104.52 0.000735105 ----------------- Step 2480000 ----- CPU = 37496.8921 (sec) ---------------- -TotEng = -3363.0962 KinEng = 630.2784 Temp = 292.0516 -PotEng = -3993.3746 E_bond = 0.2417 E_angle = 1.2929 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7491 -E_coul = 27009.0713 E_long = -31753.7295 Press = -371.8656 -Volume = 11123.8360 + 2 0.956942 7.10203e-06 + 2 104.52 0.000523597 +---------------- Step 2480000 ----- CPU = 23645.9160 (sec) ---------------- +TotEng = -3347.1738 KinEng = 648.4591 Temp = 300.4760 +PotEng = -3995.6330 E_bond = 1.7456 E_angle = 1.2782 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.3207 +E_coul = 26944.0738 E_long = -31738.0513 Press = 684.6647 +Volume = 11035.1005 SHAKE stats (type/ave/delta) on step 2485000 - 2 0.956994 1.17081e-05 - 2 104.52 0.00138469 ----------------- Step 2485000 ----- CPU = 37573.5607 (sec) ---------------- -TotEng = -3276.1555 KinEng = 646.5463 Temp = 299.5896 -PotEng = -3922.7018 E_bond = 2.3741 E_angle = 1.4627 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.9737 -E_coul = 27065.5787 E_long = -31752.0910 Press = 648.7328 -Volume = 10808.4761 + 2 0.957032 2.32183e-05 + 2 104.52 0.00221894 +---------------- Step 2485000 ----- CPU = 23693.4888 (sec) ---------------- +TotEng = -3335.2406 KinEng = 631.3934 Temp = 292.5682 +PotEng = -3966.6340 E_bond = 0.8727 E_angle = 0.9169 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.5871 +E_coul = 27001.5163 E_long = -31737.5269 Press = 604.4127 +Volume = 10844.8004 SHAKE stats (type/ave/delta) on step 2490000 - 2 0.957023 7.43651e-06 - 2 104.52 0.000622679 ----------------- Step 2490000 ----- CPU = 37650.2815 (sec) ---------------- -TotEng = -3269.7259 KinEng = 656.5498 Temp = 304.2249 -PotEng = -3926.2757 E_bond = 2.3467 E_angle = 0.7837 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3895 -E_coul = 27087.8405 E_long = -31752.6361 Press = -423.6451 -Volume = 11248.0782 + 2 0.957031 9.01483e-06 + 2 104.52 0.00056211 +---------------- Step 2490000 ----- CPU = 23741.6188 (sec) ---------------- +TotEng = -3182.4998 KinEng = 679.9973 Temp = 315.0898 +PotEng = -3862.4971 E_bond = 1.8181 E_angle = 1.8949 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7172 +E_coul = 27146.0785 E_long = -31729.0057 Press = 366.7564 +Volume = 11144.9440 SHAKE stats (type/ave/delta) on step 2495000 - 2 0.95701 5.69351e-06 - 2 104.52 0.000381599 ----------------- Step 2495000 ----- CPU = 37725.6149 (sec) ---------------- -TotEng = -3347.0273 KinEng = 653.2860 Temp = 302.7126 -PotEng = -4000.3133 E_bond = 2.4332 E_angle = 1.1562 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.7087 -E_coul = 26980.8534 E_long = -31756.4648 Press = -96.2390 -Volume = 11154.6346 + 2 0.957008 5.61385e-06 + 2 104.52 0.000448944 +---------------- Step 2495000 ----- CPU = 23789.4192 (sec) ---------------- +TotEng = -3334.8737 KinEng = 631.1025 Temp = 292.4334 +PotEng = -3965.9762 E_bond = 1.1228 E_angle = 0.5136 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3161 +E_coul = 27049.4572 E_long = -31734.3859 Press = -662.4177 +Volume = 10987.0137 SHAKE stats (type/ave/delta) on step 2500000 - 2 0.957071 6.74269e-06 - 2 104.52 0.000507974 ----------------- Step 2500000 ----- CPU = 37804.4360 (sec) ---------------- -TotEng = -3384.2414 KinEng = 631.7686 Temp = 292.7421 -PotEng = -4016.0099 E_bond = 0.9330 E_angle = 1.8732 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.8359 -E_coul = 26979.4349 E_long = -31755.0869 Press = -82.2684 -Volume = 10917.5853 -Loop time of 37804.4 on 8 procs for 2500000 steps with 1085 atoms + 2 0.957014 7.43193e-06 + 2 104.52 0.000522625 +---------------- Step 2500000 ----- CPU = 23836.2792 (sec) ---------------- +TotEng = -3293.3859 KinEng = 664.3974 Temp = 307.8613 +PotEng = -3957.7833 E_bond = 0.2598 E_angle = 2.1941 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.8770 +E_coul = 27031.6851 E_long = -31737.7992 Press = -84.5382 +Volume = 11136.5856 +Loop time of 23836.3 on 6 procs for 2500000 steps with 1085 atoms -Pair time (%) = 23087 (61.0696) -Bond time (%) = 3.1357 (0.00829454) -Kspce time (%) = 10778.2 (28.5105) -Neigh time (%) = 843.198 (2.23042) -Comm time (%) = 1003.36 (2.65407) -Outpt time (%) = 0.40994 (0.00108437) -Other time (%) = 2089.1 (5.52608) +Pair time (%) = 17827.8 (74.7927) +Bond time (%) = 2.80231 (0.0117565) +Kspce time (%) = 2777.91 (11.6541) +Neigh time (%) = 656.521 (2.75429) +Comm time (%) = 891.344 (3.73944) +Outpt time (%) = 0.0957923 (0.000401876) +Other time (%) = 1679.82 (7.0473) -FFT time (% of Kspce) = 355.143 (3.29501) -FFT Gflps 3d (1d only) = 3.86027 19.3611 +Nlocal: 180.833 ave 189 max 168 min +Histogram: 1 0 0 1 0 1 0 0 2 1 +Nghost: 5074.67 ave 5150 max 5007 min +Histogram: 1 1 0 1 0 0 1 1 0 1 +Neighs: 67782.8 ave 74311 max 59390 min +Histogram: 1 0 0 1 0 1 0 2 0 1 -Nlocal: 135.625 ave 146 max 123 min -Histogram: 1 0 0 1 2 1 1 0 1 1 -Nghost: 4337.88 ave 4365 max 4303 min -Histogram: 2 0 0 0 1 1 0 2 0 2 -Neighs: 51859.8 ave 55884 max 43285 min -Histogram: 1 0 0 0 2 0 1 0 0 4 - -Total # of neighbors = 414878 -Ave neighs/atom = 382.376 +Total # of neighbors = 406697 +Ave neighs/atom = 374.836 Ave special neighs/atom = 2.00922 -Neighbor list builds = 198584 -Dangerous builds = 23872 +Neighbor list builds = 198473 +Dangerous builds = 23398 # write_restart restart.*.lmp write_data data.*.lmp PPPM initialization ... - G vector (1/distance) = 0.285812 + G vector (1/distance) = 0.28529 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.0144967 - estimated relative force accuracy = 4.36564e-05 + estimated absolute RMS force accuracy = 0.0147887 + estimated relative force accuracy = 4.45358e-05 using double precision FFTs - 3d grid and FFT values/proc = 2744 512 + 3d grid and FFT values/proc = 3696 675 diff --git a/examples/USER/fep/CH4hyd/fdti10/fdti10.lmp b/examples/USER/fep/CH4hyd/fdti10/fdti10.lmp index 605a015e95..a841ef85e2 100644 --- a/examples/USER/fep/CH4hyd/fdti10/fdti10.lmp +++ b/examples/USER/fep/CH4hyd/fdti10/fdti10.lmp @@ -1,22 +1,22 @@ # Time-averaged data for fix fFEP # TimeStep c_cFEP[1] c_cFEP[2] -125000 0.00662676 0.988949 -250000 0.00577009 0.990374 -375000 0.00509787 0.991495 -500000 0.00423066 0.992943 -625000 0.00355797 0.994072 -750000 0.00300236 0.995005 -875000 0.00207026 0.996574 -1000000 0.0012208 0.998006 -1125000 0.000294349 0.999569 -1250000 -0.00048893 1.0009 -1375000 -0.00182937 1.00319 -1500000 -0.00310589 1.00538 -1625000 -0.00598809 1.01032 -1750000 -0.00952227 1.01643 -1875000 -0.0142065 1.02465 -2000000 -0.0204154 1.03549 -2125000 -0.0225356 1.03896 -2250000 -0.0203097 1.03482 -2375000 -0.0126704 1.02155 -2500000 -0.00585896 1.0099 +125000 0.00652155 0.989123 +250000 0.00572718 0.990445 +375000 0.00506788 0.991544 +500000 0.00448303 0.992522 +625000 0.00370796 0.993818 +750000 0.00277535 0.995385 +875000 0.00230833 0.996171 +1000000 0.000982551 0.998409 +1125000 0.000314678 0.99954 +1250000 -0.000839025 1.0015 +1375000 -0.00155615 1.00273 +1500000 -0.00320598 1.00553 +1625000 -0.00587133 1.01011 +1750000 -0.00867306 1.01495 +1875000 -0.0134768 1.02327 +2000000 -0.0229314 1.03995 +2125000 -0.0282333 1.04896 +2250000 -0.0202762 1.03477 +2375000 -0.0123279 1.02096 +2500000 -0.00546203 1.00923 diff --git a/examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp b/examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp index a1142f19af..b6b9583dba 100644 --- a/examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp +++ b/examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp @@ -43,7 +43,7 @@ neighbor 2.0 bin timestep 2.0 -# velocity all create ${temp} 12345 +velocity all create ${temp} 12345 thermo_style multi thermo ${nprint} diff --git a/examples/USER/fep/CH4hyd/fdti10/log.lammps b/examples/USER/fep/CH4hyd/fdti10/log.lammps index 662b3479bb..0ad967bdba 100644 --- a/examples/USER/fep/CH4hyd/fdti10/log.lammps +++ b/examples/USER/fep/CH4hyd/fdti10/log.lammps @@ -1,4 +1,4 @@ -LAMMPS (11 Nov 2013) +LAMMPS (12 Apr 2014) # created by fftool print "Methane in TIP4P water" @@ -13,12 +13,17 @@ angle_style harmonic special_bonds lj/coul 0.0 0.0 0.5 read_data data.lmp - 1 = max bonds/atom - 6 = 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 + 1 by 2 by 3 MPI processor grid + reading atoms ... 1085 atoms + scanning bonds ... + 1 = max bonds/atom + scanning angles ... + 6 = max angles/atom + reading bonds ... 724 bonds + reading angles ... 366 angles 4 = max # of 1-2 neighbors 3 = max # of 1-3 neighbors @@ -61,7 +66,8 @@ neighbor 2.0 bin timestep 2.0 -# velocity all create ${temp} 12345 +velocity all create ${temp} 12345 +velocity all create 300 12345 thermo_style multi thermo ${nprint} @@ -81,498 +87,495 @@ PPPM initialization ... estimated absolute RMS force accuracy = 0.0258727 estimated relative force accuracy = 7.7915e-05 using double precision FFTs - 3d grid and FFT values/proc = 2744 512 + 3d grid and FFT values/proc = 3696 675 SHAKE stats (type/ave/delta) on step 0 2 0.9572 1.71599e-05 2 104.52 0.00161974 -Memory usage per processor = 6.56628 Mbytes +Memory usage per processor = 5.49587 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -101.1018 KinEng = 0.0000 Temp = 0.0000 +TotEng = 546.3302 KinEng = 647.4319 Temp = 300.0000 PotEng = -101.1018 E_bond = 0.0000 E_angle = 0.1685 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -205.3630 -E_coul = 29920.6270 E_long = -29816.5343 Press = 607.9988 +E_coul = 29920.6270 E_long = -29816.5343 Press = 1374.2647 Volume = 19438.0383 SHAKE stats (type/ave/delta) on step 5000 - 2 0.957048 9.11841e-06 - 2 104.52 0.000853333 ----------------- Step 5000 ----- CPU = 32.6697 (sec) ---------------- -TotEng = -3265.1313 KinEng = 626.6173 Temp = 290.3551 -PotEng = -3891.7486 E_bond = 0.0837 E_angle = 1.1201 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.5806 -E_coul = 25451.2173 E_long = -30014.7503 Press = -772.4142 -Volume = 10933.3159 + 2 0.956977 9.2537e-06 + 2 104.52 0.000684802 +---------------- Step 5000 ----- CPU = 41.2833 (sec) ---------------- +TotEng = -3241.4316 KinEng = 650.6308 Temp = 301.4822 +PotEng = -3892.0624 E_bond = 0.3318 E_angle = 0.9741 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.9653 +E_coul = 25400.6570 E_long = -30013.9907 Press = 97.0860 +Volume = 11162.8405 SHAKE stats (type/ave/delta) on step 10000 - 2 0.95697 6.7728e-06 - 2 104.52 0.000563932 ----------------- Step 10000 ----- CPU = 68.0482 (sec) ---------------- -TotEng = -3339.0213 KinEng = 608.8828 Temp = 282.1375 -PotEng = -3947.9041 E_bond = 0.1864 E_angle = 0.4852 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.5322 -E_coul = 25375.5320 E_long = -30014.6400 Press = -1185.4244 -Volume = 11157.0876 + 2 0.957037 4.4445e-06 + 2 104.52 0.000382362 +---------------- Step 10000 ----- CPU = 85.7555 (sec) ---------------- +TotEng = -3298.5094 KinEng = 670.5728 Temp = 310.7227 +PotEng = -3969.0821 E_bond = 0.6579 E_angle = 2.0270 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.8033 +E_coul = 25279.7506 E_long = -30015.3209 Press = 571.4757 +Volume = 10869.8122 SHAKE stats (type/ave/delta) on step 15000 - 2 0.956996 9.0508e-06 - 2 104.52 0.000972436 ----------------- Step 15000 ----- CPU = 103.6093 (sec) ---------------- -TotEng = -3360.0300 KinEng = 636.0843 Temp = 294.7419 -PotEng = -3996.1143 E_bond = 0.8988 E_angle = 0.4752 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.5168 -E_coul = 25259.3460 E_long = -30017.3510 Press = -590.2772 -Volume = 11360.1483 + 2 0.956977 8.30765e-06 + 2 104.52 0.000835791 +---------------- Step 15000 ----- CPU = 130.5182 (sec) ---------------- +TotEng = -3207.4931 KinEng = 682.2417 Temp = 316.1298 +PotEng = -3889.7349 E_bond = 0.6095 E_angle = 2.4944 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.8656 +E_coul = 25427.1411 E_long = -30014.8455 Press = -317.7555 +Volume = 11015.6721 SHAKE stats (type/ave/delta) on step 20000 - 2 0.957029 1.11567e-05 - 2 104.52 0.000975522 ----------------- Step 20000 ----- CPU = 139.2331 (sec) ---------------- -TotEng = -3249.7943 KinEng = 663.2798 Temp = 307.3434 -PotEng = -3913.0741 E_bond = 0.2455 E_angle = 1.4462 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.7363 -E_coul = 25432.0406 E_long = -30014.5427 Press = -1345.6881 -Volume = 11035.5284 + 2 0.956961 6.2634e-06 + 2 104.52 0.000444797 +---------------- Step 20000 ----- CPU = 175.1755 (sec) ---------------- +TotEng = -3340.0537 KinEng = 609.0641 Temp = 282.2215 +PotEng = -3949.1178 E_bond = 0.7713 E_angle = 1.9685 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.2973 +E_coul = 25383.8651 E_long = -30018.0201 Press = -1007.7751 +Volume = 10843.1873 SHAKE stats (type/ave/delta) on step 25000 - 2 0.95699 1.03246e-05 - 2 104.52 0.000870764 ----------------- Step 25000 ----- CPU = 175.0927 (sec) ---------------- -TotEng = -3318.0621 KinEng = 627.5221 Temp = 290.7744 -PotEng = -3945.5842 E_bond = 1.1896 E_angle = 2.3544 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6716 -E_coul = 25352.0738 E_long = -30013.8736 Press = -593.8236 -Volume = 11154.6087 + 2 0.957012 5.00268e-06 + 2 104.52 0.000419482 +---------------- Step 25000 ----- CPU = 221.0249 (sec) ---------------- +TotEng = -3332.1412 KinEng = 629.1362 Temp = 291.5223 +PotEng = -3961.2774 E_bond = 1.1039 E_angle = 0.4019 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.3564 +E_coul = 25296.1639 E_long = -30017.3035 Press = 99.0710 +Volume = 11119.4321 SHAKE stats (type/ave/delta) on step 30000 - 2 0.956952 4.87896e-06 - 2 104.52 0.000432426 ----------------- Step 30000 ----- CPU = 209.9786 (sec) ---------------- -TotEng = -3302.6144 KinEng = 641.6067 Temp = 297.3008 -PotEng = -3944.2211 E_bond = 0.2327 E_angle = 1.2302 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.4327 -E_coul = 25363.6294 E_long = -30016.7461 Press = -885.5141 -Volume = 11085.6521 + 2 0.957031 5.85213e-06 + 2 104.52 0.00040799 +---------------- Step 30000 ----- CPU = 265.1517 (sec) ---------------- +TotEng = -3295.6929 KinEng = 703.3716 Temp = 325.9207 +PotEng = -3999.0645 E_bond = 0.4476 E_angle = 1.1585 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4338 +E_coul = 25273.1065 E_long = -30015.2109 Press = -36.3974 +Volume = 10848.5333 SHAKE stats (type/ave/delta) on step 35000 - 2 0.956956 4.81991e-06 - 2 104.52 0.000391936 ----------------- Step 35000 ----- CPU = 244.7910 (sec) ---------------- -TotEng = -3330.4366 KinEng = 612.3966 Temp = 283.7657 -PotEng = -3942.8332 E_bond = 0.3870 E_angle = 2.0703 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.4022 -E_coul = 25283.9124 E_long = -30012.6049 Press = 922.8581 -Volume = 10996.0294 + 2 0.95699 5.44452e-06 + 2 104.52 0.00044312 +---------------- Step 35000 ----- CPU = 309.2079 (sec) ---------------- +TotEng = -3315.1156 KinEng = 645.9869 Temp = 299.3304 +PotEng = -3961.1025 E_bond = 0.6723 E_angle = 1.1941 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.5061 +E_coul = 25350.7533 E_long = -30015.2283 Press = -996.3760 +Volume = 11096.6415 SHAKE stats (type/ave/delta) on step 40000 - 2 0.957055 1.30421e-05 - 2 104.52 0.000730223 ----------------- Step 40000 ----- CPU = 279.7644 (sec) ---------------- -TotEng = -3256.2008 KinEng = 606.9618 Temp = 281.2474 -PotEng = -3863.1626 E_bond = 1.5771 E_angle = 0.8116 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.3020 -E_coul = 25385.5019 E_long = -30013.3552 Press = 647.2532 -Volume = 11155.0053 + 2 0.957005 5.33259e-06 + 2 104.52 0.00037084 +---------------- Step 40000 ----- CPU = 353.6166 (sec) ---------------- +TotEng = -3318.9902 KinEng = 623.5358 Temp = 288.9272 +PotEng = -3942.5259 E_bond = 0.9981 E_angle = 0.9234 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7833 +E_coul = 25353.6641 E_long = -30014.8948 Press = -366.0557 +Volume = 11073.0142 SHAKE stats (type/ave/delta) on step 45000 - 2 0.956989 4.77043e-06 - 2 104.52 0.000366077 ----------------- Step 45000 ----- CPU = 316.2513 (sec) ---------------- -TotEng = -3341.7778 KinEng = 618.4272 Temp = 286.5601 -PotEng = -3960.2050 E_bond = 0.3642 E_angle = 1.8155 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.6682 -E_coul = 25305.5804 E_long = -30015.6333 Press = 191.5321 -Volume = 10920.4356 + 2 0.956987 5.92932e-06 + 2 104.52 0.000548447 +---------------- Step 45000 ----- CPU = 397.9540 (sec) ---------------- +TotEng = -3319.4482 KinEng = 614.4089 Temp = 284.6981 +PotEng = -3933.8571 E_bond = 1.0764 E_angle = 1.2863 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1668 +E_coul = 25349.0090 E_long = -30016.3956 Press = -336.9724 +Volume = 11018.7109 SHAKE stats (type/ave/delta) on step 50000 - 2 0.957047 4.47752e-06 - 2 104.52 0.000470871 ----------------- Step 50000 ----- CPU = 351.6902 (sec) ---------------- -TotEng = -3280.2243 KinEng = 675.4526 Temp = 312.9839 -PotEng = -3955.6769 E_bond = 1.0534 E_angle = 0.4797 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.0790 -E_coul = 25350.1359 E_long = -30014.4249 Press = -535.8344 -Volume = 10943.9197 + 2 0.95698 7.47107e-06 + 2 104.52 0.000563539 +---------------- Step 50000 ----- CPU = 442.1569 (sec) ---------------- +TotEng = -3280.4980 KinEng = 642.0130 Temp = 297.4890 +PotEng = -3922.5110 E_bond = 0.1828 E_angle = 2.5854 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.2963 +E_coul = 25387.5940 E_long = -30016.1696 Press = -433.4744 +Volume = 11094.5180 SHAKE stats (type/ave/delta) on step 55000 - 2 0.956992 5.64124e-06 - 2 104.52 0.000612733 ----------------- Step 55000 ----- CPU = 386.8271 (sec) ---------------- -TotEng = -3298.5300 KinEng = 658.6510 Temp = 305.1986 -PotEng = -3957.1810 E_bond = 0.7201 E_angle = 1.1381 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 665.0507 -E_coul = 25390.2468 E_long = -30014.3368 Press = -1336.4787 -Volume = 10998.1882 + 2 0.956981 7.54019e-06 + 2 104.52 0.000541853 +---------------- Step 55000 ----- CPU = 487.4168 (sec) ---------------- +TotEng = -3226.9836 KinEng = 679.1357 Temp = 314.6905 +PotEng = -3906.1193 E_bond = 0.1364 E_angle = 1.5606 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.5041 +E_coul = 25398.6117 E_long = -30014.9320 Press = -91.5855 +Volume = 10859.3567 SHAKE stats (type/ave/delta) on step 60000 - 2 0.957025 5.4847e-06 - 2 104.52 0.000403552 ----------------- Step 60000 ----- CPU = 423.0183 (sec) ---------------- -TotEng = -3274.3209 KinEng = 658.3266 Temp = 305.0483 -PotEng = -3932.6475 E_bond = 0.7751 E_angle = 1.3689 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.5760 -E_coul = 25321.3528 E_long = -30016.7203 Press = 540.8255 -Volume = 11028.9879 + 2 0.956953 1.07899e-05 + 2 104.52 0.000846309 +---------------- Step 60000 ----- CPU = 532.6815 (sec) ---------------- +TotEng = -3263.2200 KinEng = 651.4533 Temp = 301.8634 +PotEng = -3914.6733 E_bond = 0.8883 E_angle = 1.1068 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.4234 +E_coul = 25323.7044 E_long = -30012.7961 Press = 1112.3012 +Volume = 10762.6065 SHAKE stats (type/ave/delta) on step 65000 - 2 0.957026 5.18038e-06 - 2 104.52 0.000495793 ----------------- Step 65000 ----- CPU = 458.4038 (sec) ---------------- -TotEng = -3266.3139 KinEng = 631.0105 Temp = 292.3908 -PotEng = -3897.3244 E_bond = 0.5472 E_angle = 1.3569 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.2996 -E_coul = 25390.8957 E_long = -30012.4237 Press = -61.3356 -Volume = 10966.7588 + 2 0.95698 1.59768e-05 + 2 104.52 0.00139502 +---------------- Step 65000 ----- CPU = 577.8168 (sec) ---------------- +TotEng = -3284.8282 KinEng = 646.2554 Temp = 299.4548 +PotEng = -3931.0836 E_bond = 1.0870 E_angle = 0.9195 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6459 +E_coul = 25353.4976 E_long = -30016.2336 Press = 336.9164 +Volume = 10925.8742 SHAKE stats (type/ave/delta) on step 70000 - 2 0.956995 5.78501e-06 - 2 104.52 0.000504398 ----------------- Step 70000 ----- CPU = 493.4482 (sec) ---------------- -TotEng = -3342.4977 KinEng = 620.4010 Temp = 287.4747 -PotEng = -3962.8986 E_bond = 0.5982 E_angle = 2.4495 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.8570 -E_coul = 25269.8705 E_long = -30015.6738 Press = 301.0020 -Volume = 11033.4572 + 2 0.956994 4.24662e-06 + 2 104.52 0.000438721 +---------------- Step 70000 ----- CPU = 623.0213 (sec) ---------------- +TotEng = -3313.6118 KinEng = 650.3754 Temp = 301.3639 +PotEng = -3963.9872 E_bond = 0.5020 E_angle = 1.6735 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.7061 +E_coul = 25284.9634 E_long = -30014.8321 Press = 138.0420 +Volume = 11046.0437 SHAKE stats (type/ave/delta) on step 75000 - 2 0.957004 8.22447e-06 - 2 104.52 0.000741426 ----------------- Step 75000 ----- CPU = 529.1081 (sec) ---------------- -TotEng = -3305.9931 KinEng = 675.6825 Temp = 313.0905 -PotEng = -3981.6756 E_bond = 0.6641 E_angle = 0.4772 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6622 -E_coul = 25295.4725 E_long = -30014.9516 Press = -452.0500 -Volume = 11113.0935 + 2 0.956989 5.39164e-06 + 2 104.52 0.000408208 +---------------- Step 75000 ----- CPU = 668.2139 (sec) ---------------- +TotEng = -3340.8711 KinEng = 653.2971 Temp = 302.7177 +PotEng = -3994.1683 E_bond = 1.2441 E_angle = 0.3716 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.1339 +E_coul = 25290.7636 E_long = -30013.6814 Press = -270.4910 +Volume = 10889.1590 SHAKE stats (type/ave/delta) on step 80000 - 2 0.956981 4.85311e-06 - 2 104.52 0.000483126 ----------------- Step 80000 ----- CPU = 565.0548 (sec) ---------------- -TotEng = -3331.0481 KinEng = 616.3410 Temp = 285.5934 -PotEng = -3947.3891 E_bond = 0.9999 E_angle = 1.8326 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.5582 -E_coul = 25319.5499 E_long = -30015.3297 Press = 93.6393 -Volume = 11033.7001 + 2 0.957022 7.10082e-06 + 2 104.52 0.00053061 +---------------- Step 80000 ----- CPU = 713.0857 (sec) ---------------- +TotEng = -3267.2734 KinEng = 645.5161 Temp = 299.1123 +PotEng = -3912.7895 E_bond = 0.4348 E_angle = 6.3750 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.3300 +E_coul = 25319.4515 E_long = -30016.3807 Press = 852.2084 +Volume = 11138.3340 SHAKE stats (type/ave/delta) on step 85000 - 2 0.957017 7.89047e-06 - 2 104.52 0.000580795 ----------------- Step 85000 ----- CPU = 600.6159 (sec) ---------------- -TotEng = -3310.1033 KinEng = 647.6465 Temp = 300.0994 -PotEng = -3957.7498 E_bond = 0.6311 E_angle = 2.2949 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.6345 -E_coul = 25301.1866 E_long = -30015.4969 Press = -127.2443 -Volume = 11069.5559 + 2 0.956964 8.73398e-06 + 2 104.52 0.00066914 +---------------- Step 85000 ----- CPU = 758.0691 (sec) ---------------- +TotEng = -3291.6916 KinEng = 674.0680 Temp = 312.3423 +PotEng = -3965.7596 E_bond = 1.4345 E_angle = 2.5483 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4671 +E_coul = 25306.3265 E_long = -30017.5361 Press = 169.2136 +Volume = 11055.8969 SHAKE stats (type/ave/delta) on step 90000 - 2 0.956993 5.7513e-06 - 2 104.52 0.00052253 ----------------- Step 90000 ----- CPU = 636.3647 (sec) ---------------- -TotEng = -3350.2753 KinEng = 663.0130 Temp = 307.2198 -PotEng = -4013.2884 E_bond = 0.2356 E_angle = 0.8536 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.9167 -E_coul = 25223.0324 E_long = -30016.3266 Press = 339.4928 -Volume = 11158.2683 + 2 0.957007 6.12156e-06 + 2 104.52 0.000458896 +---------------- Step 90000 ----- CPU = 804.5921 (sec) ---------------- +TotEng = -3315.7857 KinEng = 635.9351 Temp = 294.6727 +PotEng = -3951.7208 E_bond = 1.0817 E_angle = 1.1620 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.5503 +E_coul = 25287.1961 E_long = -30016.7110 Press = 822.5877 +Volume = 10920.8331 SHAKE stats (type/ave/delta) on step 95000 - 2 0.956958 7.06079e-06 - 2 104.52 0.000973341 ----------------- Step 95000 ----- CPU = 671.6208 (sec) ---------------- -TotEng = -3321.8945 KinEng = 615.8760 Temp = 285.3780 -PotEng = -3937.7705 E_bond = 1.5522 E_angle = 2.8462 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.0593 -E_coul = 25336.3178 E_long = -30015.5460 Press = -258.8784 -Volume = 10902.9870 + 2 0.957042 6.45332e-06 + 2 104.52 0.000401069 +---------------- Step 95000 ----- CPU = 850.0700 (sec) ---------------- +TotEng = -3298.4141 KinEng = 661.4141 Temp = 306.4789 +PotEng = -3959.8282 E_bond = 0.4813 E_angle = 2.9507 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.4151 +E_coul = 25321.0902 E_long = -30014.7656 Press = -287.9687 +Volume = 11069.2530 SHAKE stats (type/ave/delta) on step 100000 - 2 0.956999 5.00731e-06 - 2 104.52 0.000439036 ----------------- Step 100000 ----- CPU = 707.4187 (sec) ---------------- -TotEng = -3397.6983 KinEng = 640.7653 Temp = 296.9109 -PotEng = -4038.4637 E_bond = 0.9592 E_angle = 1.3999 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.8336 -E_coul = 25243.6826 E_long = -30017.3389 Press = -831.8069 -Volume = 10888.1185 + 2 0.956965 9.38718e-06 + 2 104.52 0.000766934 +---------------- Step 100000 ----- CPU = 895.6044 (sec) ---------------- +TotEng = -3342.7635 KinEng = 666.5964 Temp = 308.8802 +PotEng = -4009.3599 E_bond = 1.4377 E_angle = 0.5824 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3286 +E_coul = 25242.3884 E_long = -30015.0970 Press = -372.0969 +Volume = 11289.3009 SHAKE stats (type/ave/delta) on step 105000 - 2 0.956999 7.9367e-06 - 2 104.52 0.000821331 ----------------- Step 105000 ----- CPU = 741.9568 (sec) ---------------- -TotEng = -3336.6535 KinEng = 617.5679 Temp = 286.1619 -PotEng = -3954.2214 E_bond = 0.0719 E_angle = 0.5254 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.1191 -E_coul = 25277.2085 E_long = -30016.1464 Press = 1008.2951 -Volume = 10833.9905 + 2 0.957008 5.94751e-06 + 2 104.52 0.000411838 +---------------- Step 105000 ----- CPU = 941.2766 (sec) ---------------- +TotEng = -3340.6622 KinEng = 614.0591 Temp = 284.5361 +PotEng = -3954.7214 E_bond = 1.8326 E_angle = 0.6057 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.8303 +E_coul = 25335.4797 E_long = -30015.4697 Press = 116.4367 +Volume = 10902.9277 SHAKE stats (type/ave/delta) on step 110000 - 2 0.956943 5.47027e-06 - 2 104.52 0.00047521 ----------------- Step 110000 ----- CPU = 777.1112 (sec) ---------------- -TotEng = -3281.3290 KinEng = 638.8682 Temp = 296.0318 -PotEng = -3920.1973 E_bond = 0.8147 E_angle = 0.6841 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.9946 -E_coul = 25389.9722 E_long = -30016.6628 Press = -652.3608 -Volume = 11173.5243 + 2 0.957061 7.59926e-06 + 2 104.52 0.000811486 +---------------- Step 110000 ----- CPU = 987.3760 (sec) ---------------- +TotEng = -3257.7241 KinEng = 680.6541 Temp = 315.3941 +PotEng = -3938.3783 E_bond = 0.5393 E_angle = 5.0598 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3285 +E_coul = 25352.5416 E_long = -30015.8475 Press = -763.6801 +Volume = 11171.4467 SHAKE stats (type/ave/delta) on step 115000 - 2 0.956961 8.59553e-06 - 2 104.52 0.000806019 ----------------- Step 115000 ----- CPU = 812.8009 (sec) ---------------- -TotEng = -3224.0854 KinEng = 695.7405 Temp = 322.3847 -PotEng = -3919.8259 E_bond = 0.4197 E_angle = 0.5386 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.1043 -E_coul = 25313.1092 E_long = -30015.9977 Press = 1393.5963 -Volume = 10934.0719 + 2 0.95704 6.3592e-06 + 2 104.52 0.000694746 +---------------- Step 115000 ----- CPU = 1033.3266 (sec) ---------------- +TotEng = -3276.4759 KinEng = 665.5797 Temp = 308.4091 +PotEng = -3942.0556 E_bond = 0.8086 E_angle = 1.4831 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.6631 +E_coul = 25298.7745 E_long = -30016.7849 Press = 1013.5590 +Volume = 10857.4169 SHAKE stats (type/ave/delta) on step 120000 - 2 0.956967 6.70203e-06 - 2 104.52 0.000567855 ----------------- Step 120000 ----- CPU = 847.9225 (sec) ---------------- -TotEng = -3316.9156 KinEng = 648.3412 Temp = 300.4213 -PotEng = -3965.2568 E_bond = 0.0526 E_angle = 1.2481 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.6369 -E_coul = 25360.7931 E_long = -30010.9875 Press = -768.1160 -Volume = 10695.0559 + 2 0.95698 6.08897e-06 + 2 104.52 0.000422737 +---------------- Step 120000 ----- CPU = 1079.1062 (sec) ---------------- +TotEng = -3303.2025 KinEng = 645.4850 Temp = 299.0978 +PotEng = -3948.6874 E_bond = 0.1795 E_angle = 2.1007 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.1640 +E_coul = 25299.3256 E_long = -30017.4571 Press = 949.5711 +Volume = 10740.3035 SHAKE stats (type/ave/delta) on step 125000 - 2 0.957021 5.97786e-06 - 2 104.52 0.000414139 ----------------- Step 125000 ----- CPU = 883.0279 (sec) ---------------- -TotEng = -3242.5404 KinEng = 649.1865 Temp = 300.8130 -PotEng = -3891.7269 E_bond = 1.0670 E_angle = 0.8268 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.2510 -E_coul = 25399.0014 E_long = -30013.8731 Press = 396.7536 -Volume = 10887.1652 + 2 0.957038 6.51494e-06 + 2 104.52 0.000582964 +---------------- Step 125000 ----- CPU = 1124.6805 (sec) ---------------- +TotEng = -3331.2153 KinEng = 631.2189 Temp = 292.4874 +PotEng = -3962.4341 E_bond = 0.7841 E_angle = 1.0869 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.8280 +E_coul = 25335.4109 E_long = -30015.5440 Press = -830.7134 +Volume = 11116.8887 SHAKE stats (type/ave/delta) on step 130000 - 2 0.956992 8.56877e-06 - 2 104.52 0.000631269 ----------------- Step 130000 ----- CPU = 918.6374 (sec) ---------------- -TotEng = -3307.6150 KinEng = 634.9894 Temp = 294.2345 -PotEng = -3942.6043 E_bond = 0.6212 E_angle = 2.5193 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.2169 -E_coul = 25331.7586 E_long = -30017.7204 Press = -408.5897 -Volume = 11202.0924 + 2 0.956939 1.23522e-05 + 2 104.52 0.00125815 +---------------- Step 130000 ----- CPU = 1170.5747 (sec) ---------------- +TotEng = -3315.8868 KinEng = 650.1584 Temp = 301.2634 +PotEng = -3966.0452 E_bond = 0.5166 E_angle = 1.0407 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.3402 +E_coul = 25341.1379 E_long = -30016.0807 Press = -761.2865 +Volume = 11099.1210 SHAKE stats (type/ave/delta) on step 135000 - 2 0.956964 4.57455e-06 - 2 104.52 0.000408075 ----------------- Step 135000 ----- CPU = 953.2848 (sec) ---------------- -TotEng = -3269.3047 KinEng = 642.7222 Temp = 297.8176 -PotEng = -3912.0268 E_bond = 0.5534 E_angle = 1.6332 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.1993 -E_coul = 25363.8169 E_long = -30016.2296 Press = -70.2104 -Volume = 11336.2364 + 2 0.956989 1.31572e-05 + 2 104.52 0.000977781 +---------------- Step 135000 ----- CPU = 1215.2326 (sec) ---------------- +TotEng = -3307.0121 KinEng = 643.2376 Temp = 298.0565 +PotEng = -3950.2497 E_bond = 1.3683 E_angle = 3.0936 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.8439 +E_coul = 25322.2316 E_long = -30015.7872 Press = 40.5525 +Volume = 10864.6021 SHAKE stats (type/ave/delta) on step 140000 - 2 0.957051 9.02553e-06 - 2 104.52 0.000697189 ----------------- Step 140000 ----- CPU = 988.3805 (sec) ---------------- -TotEng = -3263.4626 KinEng = 688.6669 Temp = 319.1070 -PotEng = -3952.1295 E_bond = 1.5398 E_angle = 1.6210 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.4535 -E_coul = 25307.0330 E_long = -30016.7768 Press = 141.2366 -Volume = 11085.8594 + 2 0.957028 7.68127e-06 + 2 104.52 0.000607747 +---------------- Step 140000 ----- CPU = 1260.0317 (sec) ---------------- +TotEng = -3281.6244 KinEng = 654.8176 Temp = 303.4223 +PotEng = -3936.4421 E_bond = 0.9719 E_angle = 3.9385 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.9704 +E_coul = 25380.1609 E_long = -30012.4837 Press = -709.6530 +Volume = 10873.8309 SHAKE stats (type/ave/delta) on step 145000 - 2 0.956954 6.88183e-06 - 2 104.52 0.000685902 ----------------- Step 145000 ----- CPU = 1024.0765 (sec) ---------------- -TotEng = -3280.8508 KinEng = 639.3360 Temp = 296.2486 -PotEng = -3920.1868 E_bond = 0.7081 E_angle = 2.2973 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.1758 -E_coul = 25354.4356 E_long = -30014.8036 Press = -191.7837 -Volume = 11108.9704 + 2 0.957025 6.10008e-06 + 2 104.52 0.000444577 +---------------- Step 145000 ----- CPU = 1305.9041 (sec) ---------------- +TotEng = -3305.1316 KinEng = 655.6367 Temp = 303.8018 +PotEng = -3960.7683 E_bond = 3.1006 E_angle = 0.4912 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.1836 +E_coul = 25274.3291 E_long = -30016.8729 Press = 822.5288 +Volume = 10822.5940 SHAKE stats (type/ave/delta) on step 150000 - 2 0.957002 4.67899e-06 - 2 104.52 0.00042118 ----------------- Step 150000 ----- CPU = 1059.1838 (sec) ---------------- -TotEng = -3275.4412 KinEng = 677.8674 Temp = 314.1029 -PotEng = -3953.3086 E_bond = 0.2114 E_angle = 0.4426 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.8622 -E_coul = 25319.2621 E_long = -30015.0869 Press = -362.1008 -Volume = 11284.0338 + 2 0.957003 6.85766e-06 + 2 104.52 0.00049754 +---------------- Step 150000 ----- CPU = 1351.1657 (sec) ---------------- +TotEng = -3294.3601 KinEng = 642.3072 Temp = 297.6254 +PotEng = -3936.6673 E_bond = 0.8345 E_angle = 1.2302 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.7004 +E_coul = 25315.5607 E_long = -30014.9931 Press = 553.3168 +Volume = 10858.3368 SHAKE stats (type/ave/delta) on step 155000 - 2 0.957046 5.22804e-06 - 2 104.52 0.000395196 ----------------- Step 155000 ----- CPU = 1094.8066 (sec) ---------------- -TotEng = -3273.6898 KinEng = 660.6590 Temp = 306.1290 -PotEng = -3934.3488 E_bond = 0.2950 E_angle = 0.6537 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.7431 -E_coul = 25388.6834 E_long = -30015.7242 Press = -689.7240 -Volume = 10877.0833 + 2 0.957036 5.87066e-06 + 2 104.52 0.000405982 +---------------- Step 155000 ----- CPU = 1397.7633 (sec) ---------------- +TotEng = -3301.2440 KinEng = 648.9330 Temp = 300.6955 +PotEng = -3950.1770 E_bond = 1.3264 E_angle = 0.6304 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.2865 +E_coul = 25362.7914 E_long = -30015.2116 Press = -857.9612 +Volume = 11088.9302 SHAKE stats (type/ave/delta) on step 160000 - 2 0.957072 7.77346e-06 - 2 104.52 0.000642491 ----------------- Step 160000 ----- CPU = 1130.1589 (sec) ---------------- -TotEng = -3274.1236 KinEng = 642.6563 Temp = 297.7871 -PotEng = -3916.7799 E_bond = 0.6459 E_angle = 1.9400 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.4845 -E_coul = 25321.6168 E_long = -30014.4673 Press = 873.0771 -Volume = 11060.0769 + 2 0.956989 5.07642e-06 + 2 104.52 0.000358211 +---------------- Step 160000 ----- CPU = 1443.0789 (sec) ---------------- +TotEng = -3293.4468 KinEng = 668.5445 Temp = 309.7829 +PotEng = -3961.9912 E_bond = 2.3234 E_angle = 0.5317 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.4575 +E_coul = 25282.3943 E_long = -30015.6981 Press = 904.5284 +Volume = 10784.8916 SHAKE stats (type/ave/delta) on step 165000 - 2 0.957037 9.39305e-06 - 2 104.52 0.000708637 ----------------- Step 165000 ----- CPU = 1164.9848 (sec) ---------------- -TotEng = -3240.9177 KinEng = 706.9021 Temp = 327.5566 -PotEng = -3947.8198 E_bond = 1.7435 E_angle = 0.8139 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.7981 -E_coul = 25318.4965 E_long = -30014.6718 Press = 109.9957 -Volume = 11144.7235 + 2 0.956991 1.73638e-05 + 2 104.52 0.00102903 +---------------- Step 165000 ----- CPU = 1488.3109 (sec) ---------------- +TotEng = -3360.4248 KinEng = 617.8434 Temp = 286.2896 +PotEng = -3978.2682 E_bond = 1.7357 E_angle = 3.3793 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.3028 +E_coul = 25307.2090 E_long = -30013.8951 Press = -641.6704 +Volume = 10897.5820 SHAKE stats (type/ave/delta) on step 170000 - 2 0.957022 6.87614e-06 - 2 104.52 0.000885315 ----------------- Step 170000 ----- CPU = 1200.3188 (sec) ---------------- -TotEng = -3290.0646 KinEng = 633.6824 Temp = 293.6289 -PotEng = -3923.7470 E_bond = 1.8596 E_angle = 2.4457 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.4042 -E_coul = 25305.2794 E_long = -30012.7360 Press = 696.5535 -Volume = 11151.0804 + 2 0.956959 4.71829e-06 + 2 104.52 0.00041398 +---------------- Step 170000 ----- CPU = 1533.7098 (sec) ---------------- +TotEng = -3244.7800 KinEng = 647.1740 Temp = 299.8805 +PotEng = -3891.9540 E_bond = 2.0720 E_angle = 1.0380 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5599 +E_coul = 25375.0983 E_long = -30014.7222 Press = 174.8219 +Volume = 11092.6775 SHAKE stats (type/ave/delta) on step 175000 - 2 0.957058 6.18585e-06 - 2 104.52 0.000557742 ----------------- Step 175000 ----- CPU = 1236.2487 (sec) ---------------- -TotEng = -3271.5534 KinEng = 660.0099 Temp = 305.8283 -PotEng = -3931.5634 E_bond = 0.4716 E_angle = 0.3489 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.2015 -E_coul = 25378.1910 E_long = -30013.7764 Press = -420.2527 -Volume = 10895.3335 + 2 0.956951 1.0174e-05 + 2 104.52 0.00112007 +---------------- Step 175000 ----- CPU = 1579.0425 (sec) ---------------- +TotEng = -3295.2851 KinEng = 671.8018 Temp = 311.2922 +PotEng = -3967.0869 E_bond = 1.3438 E_angle = 1.3403 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 860.0796 +E_coul = 25184.9837 E_long = -30014.8342 Press = 2961.1016 +Volume = 10459.6029 SHAKE stats (type/ave/delta) on step 180000 - 2 0.956956 6.29592e-06 - 2 104.52 0.000612941 ----------------- Step 180000 ----- CPU = 1271.7667 (sec) ---------------- -TotEng = -3338.3190 KinEng = 632.9366 Temp = 293.2833 -PotEng = -3971.2556 E_bond = 0.6177 E_angle = 1.7927 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.3905 -E_coul = 25324.4615 E_long = -30012.5180 Press = -726.8293 -Volume = 11002.4876 + 2 0.957007 1.78346e-05 + 2 104.52 0.00105557 +---------------- Step 180000 ----- CPU = 1624.4897 (sec) ---------------- +TotEng = -3290.2959 KinEng = 641.7186 Temp = 297.3526 +PotEng = -3932.0145 E_bond = 1.6862 E_angle = 0.4257 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1781 +E_coul = 25325.7679 E_long = -30012.0724 Press = -86.9227 +Volume = 11211.8392 SHAKE stats (type/ave/delta) on step 185000 - 2 0.956978 6.5616e-06 - 2 104.52 0.000427115 ----------------- Step 185000 ----- CPU = 1306.7849 (sec) ---------------- -TotEng = -3370.4577 KinEng = 629.3541 Temp = 291.6233 -PotEng = -3999.8118 E_bond = 1.0765 E_angle = 2.0607 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.3226 -E_coul = 25254.0184 E_long = -30017.2900 Press = -298.7896 -Volume = 11072.3289 + 2 0.957012 5.0665e-06 + 2 104.52 0.000437278 +---------------- Step 185000 ----- CPU = 1669.4990 (sec) ---------------- +TotEng = -3299.3554 KinEng = 654.9746 Temp = 303.4950 +PotEng = -3954.3300 E_bond = 1.2383 E_angle = 1.5683 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.5876 +E_coul = 25279.2440 E_long = -30014.9682 Press = 596.2667 +Volume = 10883.0565 SHAKE stats (type/ave/delta) on step 190000 - 2 0.956995 5.99987e-06 - 2 104.52 0.000507056 ----------------- Step 190000 ----- CPU = 1342.6914 (sec) ---------------- -TotEng = -3364.8044 KinEng = 652.7581 Temp = 302.4680 -PotEng = -4017.5626 E_bond = 1.0436 E_angle = 2.0782 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.8091 -E_coul = 25197.4735 E_long = -30014.9669 Press = 563.1201 -Volume = 10966.3321 + 2 0.957008 5.47574e-06 + 2 104.52 0.000473028 +---------------- Step 190000 ----- CPU = 1715.5851 (sec) ---------------- +TotEng = -3325.0188 KinEng = 647.9757 Temp = 300.2519 +PotEng = -3972.9945 E_bond = 1.9411 E_angle = 2.5958 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1854 +E_coul = 25311.3234 E_long = -30017.0401 Press = -633.3418 +Volume = 11035.6311 SHAKE stats (type/ave/delta) on step 195000 - 2 0.957003 5.28894e-06 - 2 104.52 0.00060661 ----------------- Step 195000 ----- CPU = 1378.2062 (sec) ---------------- -TotEng = -3217.6312 KinEng = 646.7089 Temp = 299.6650 -PotEng = -3864.3401 E_bond = 1.4135 E_angle = 0.9871 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.7579 -E_coul = 25456.6025 E_long = -30017.1012 Press = -253.5599 -Volume = 11115.2309 + 2 0.956986 1.03084e-05 + 2 104.52 0.000612563 +---------------- Step 195000 ----- CPU = 1762.3619 (sec) ---------------- +TotEng = -3291.1713 KinEng = 639.6091 Temp = 296.3751 +PotEng = -3930.7804 E_bond = 1.1636 E_angle = 2.1477 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5959 +E_coul = 25355.7297 E_long = -30014.4174 Press = -513.0286 +Volume = 11282.9563 SHAKE stats (type/ave/delta) on step 200000 - 2 0.957033 1.4179e-05 - 2 104.52 0.000920161 ----------------- Step 200000 ----- CPU = 1413.4639 (sec) ---------------- -TotEng = -3270.5039 KinEng = 691.4684 Temp = 320.4051 -PotEng = -3961.9723 E_bond = 1.2439 E_angle = 2.2673 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.0505 -E_coul = 25281.7123 E_long = -30013.2463 Press = 767.8040 -Volume = 10967.1359 + 2 0.956971 8.17414e-06 + 2 104.52 0.00049289 +---------------- Step 200000 ----- CPU = 1808.6388 (sec) ---------------- +TotEng = -3333.2677 KinEng = 627.0054 Temp = 290.5349 +PotEng = -3960.2730 E_bond = 0.7624 E_angle = 1.3168 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2251 +E_coul = 25292.6043 E_long = -30014.1816 Press = 678.5686 +Volume = 10841.0172 SHAKE stats (type/ave/delta) on step 205000 - 2 0.956967 6.27125e-06 - 2 104.52 0.000543825 ----------------- Step 205000 ----- CPU = 1448.8399 (sec) ---------------- -TotEng = -3302.5601 KinEng = 640.9382 Temp = 296.9910 -PotEng = -3943.4983 E_bond = 0.6053 E_angle = 1.1087 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.0011 -E_coul = 25395.5264 E_long = -30015.7398 Press = -1357.1210 -Volume = 10995.0909 + 2 0.957035 4.24442e-06 + 2 104.52 0.000401991 +---------------- Step 205000 ----- CPU = 1854.8378 (sec) ---------------- +TotEng = -3316.7762 KinEng = 653.2097 Temp = 302.6772 +PotEng = -3969.9859 E_bond = 2.2602 E_angle = 2.3062 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6257 +E_coul = 25310.1275 E_long = -30014.3055 Press = -377.6501 +Volume = 11129.5781 SHAKE stats (type/ave/delta) on step 210000 - 2 0.956967 9.28403e-06 - 2 104.52 0.000882636 ----------------- Step 210000 ----- CPU = 1485.1386 (sec) ---------------- -TotEng = -3253.5648 KinEng = 658.8648 Temp = 305.2976 -PotEng = -3912.4296 E_bond = 1.0048 E_angle = 0.6403 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.4823 -E_coul = 25368.7511 E_long = -30012.3081 Press = 277.3786 -Volume = 10847.8266 + 2 0.956995 7.06412e-06 + 2 104.52 0.000626791 +---------------- Step 210000 ----- CPU = 1901.7651 (sec) ---------------- +TotEng = -3250.5762 KinEng = 644.3912 Temp = 298.5910 +PotEng = -3894.9674 E_bond = 1.1268 E_angle = 1.9973 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.0845 +E_coul = 25433.9891 E_long = -30015.1651 Press = -579.9123 +Volume = 10942.4951 SHAKE stats (type/ave/delta) on step 215000 - 2 0.957018 5.63764e-06 - 2 104.52 0.000487962 ----------------- Step 215000 ----- CPU = 1520.7082 (sec) ---------------- -TotEng = -3289.3155 KinEng = 645.4583 Temp = 299.0855 -PotEng = -3934.7738 E_bond = 2.1342 E_angle = 0.8110 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.8071 -E_coul = 25360.9122 E_long = -30017.4383 Press = -239.2558 -Volume = 11060.6927 + 2 0.956974 1.02558e-05 + 2 104.52 0.000955065 +---------------- Step 215000 ----- CPU = 1947.3396 (sec) ---------------- +TotEng = -3251.6480 KinEng = 648.0439 Temp = 300.2836 +PotEng = -3899.6919 E_bond = 1.4544 E_angle = 0.4459 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.5207 +E_coul = 25401.8998 E_long = -30013.0127 Press = -42.4642 +Volume = 11075.1329 SHAKE stats (type/ave/delta) on step 220000 - 2 0.957041 5.8291e-06 - 2 104.52 0.000463574 ----------------- Step 220000 ----- CPU = 1556.2015 (sec) ---------------- -TotEng = -3275.8222 KinEng = 644.5770 Temp = 298.6771 -PotEng = -3920.3992 E_bond = 0.5141 E_angle = 3.1031 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9122 -E_coul = 25370.4841 E_long = -30016.4128 Press = 335.5977 -Volume = 10760.8669 + 2 0.956985 9.3097e-06 + 2 104.52 0.000626811 +---------------- Step 220000 ----- CPU = 1993.2462 (sec) ---------------- +TotEng = -3276.6555 KinEng = 678.8949 Temp = 314.5790 +PotEng = -3955.5504 E_bond = 2.8313 E_angle = 1.9101 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.7684 +E_coul = 25322.0522 E_long = -30015.1123 Press = 184.6773 +Volume = 10944.5081 SHAKE stats (type/ave/delta) on step 225000 - 2 0.956943 5.32861e-06 - 2 104.52 0.000480196 ----------------- Step 225000 ----- CPU = 1591.9612 (sec) ---------------- -TotEng = -3339.0471 KinEng = 635.3300 Temp = 294.3923 -PotEng = -3974.3771 E_bond = 0.1846 E_angle = 1.7936 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.5164 -E_coul = 25248.9523 E_long = -30014.8240 Press = 558.8024 -Volume = 11210.5319 + 2 0.957004 7.87066e-06 + 2 104.52 0.000578292 +---------------- Step 225000 ----- CPU = 2038.3586 (sec) ---------------- +TotEng = -3234.6686 KinEng = 648.5920 Temp = 300.5375 +PotEng = -3883.2605 E_bond = 0.9187 E_angle = 2.3833 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.5012 +E_coul = 25434.5578 E_long = -30014.6215 Press = -461.0571 +Volume = 11046.4199 SHAKE stats (type/ave/delta) on step 230000 - 2 0.957022 6.6644e-06 - 2 104.52 0.00087269 ----------------- Step 230000 ----- CPU = 1628.5428 (sec) ---------------- -TotEng = -3240.3862 KinEng = 694.9577 Temp = 322.0220 -PotEng = -3935.3439 E_bond = 1.6330 E_angle = 1.2526 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.2876 -E_coul = 25371.4097 E_long = -30015.9267 Press = -791.4230 -Volume = 11266.7003 + 2 0.956994 5.00169e-06 + 2 104.52 0.000485511 +---------------- Step 230000 ----- CPU = 2084.0679 (sec) ---------------- +TotEng = -3373.7802 KinEng = 622.2320 Temp = 288.3231 +PotEng = -3996.0122 E_bond = 1.5056 E_angle = 2.9749 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.0959 +E_coul = 25266.1826 E_long = -30014.7712 Press = -501.5000 +Volume = 11131.5919 SHAKE stats (type/ave/delta) on step 235000 - 2 0.956971 4.31952e-06 - 2 104.52 0.000421146 ----------------- Step 235000 ----- CPU = 1664.4117 (sec) ---------------- -TotEng = -3297.4691 KinEng = 667.9650 Temp = 309.5144 -PotEng = -3965.4341 E_bond = 1.8768 E_angle = 0.5879 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2904 -E_coul = 25308.8764 E_long = -30015.0656 Press = -30.9187 -Volume = 10815.0289 + 2 0.957 5.24554e-06 + 2 104.52 0.00042579 +---------------- Step 235000 ----- CPU = 2129.7974 (sec) ---------------- +TotEng = -3337.5913 KinEng = 625.9916 Temp = 290.0652 +PotEng = -3963.5829 E_bond = 0.3875 E_angle = 1.5871 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.7738 +E_coul = 25328.5989 E_long = -30015.9301 Press = -767.4166 +Volume = 11053.1226 SHAKE stats (type/ave/delta) on step 240000 - 2 0.956983 5.17368e-06 - 2 104.52 0.000430129 ----------------- Step 240000 ----- CPU = 1700.2055 (sec) ---------------- -TotEng = -3262.7583 KinEng = 661.3562 Temp = 306.4521 -PotEng = -3924.1145 E_bond = 1.6850 E_angle = 1.1354 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.4676 -E_coul = 25327.8503 E_long = -30015.2528 Press = 599.9597 -Volume = 11141.3470 + 2 0.957062 8.67733e-06 + 2 104.52 0.000581563 +---------------- Step 240000 ----- CPU = 2175.4645 (sec) ---------------- +TotEng = -3266.6302 KinEng = 676.6519 Temp = 313.5396 +PotEng = -3943.2821 E_bond = 0.5961 E_angle = 2.2643 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.2505 +E_coul = 25329.5753 E_long = -30016.9683 Press = 423.0248 +Volume = 10820.6669 SHAKE stats (type/ave/delta) on step 245000 - 2 0.956943 5.84474e-06 - 2 104.52 0.000378563 ----------------- Step 245000 ----- CPU = 1735.9843 (sec) ---------------- -TotEng = -3277.6665 KinEng = 652.2179 Temp = 302.2177 -PotEng = -3929.8844 E_bond = 0.3798 E_angle = 2.7069 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.8738 -E_coul = 25295.5110 E_long = -30012.3560 Press = 587.2529 -Volume = 11231.3967 + 2 0.957005 5.70504e-06 + 2 104.52 0.000414264 +---------------- Step 245000 ----- CPU = 2221.1441 (sec) ---------------- +TotEng = -3353.3325 KinEng = 619.5937 Temp = 287.1006 +PotEng = -3972.9263 E_bond = 0.7347 E_angle = 1.2504 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6619 +E_coul = 25318.1791 E_long = -30017.7524 Press = -698.2671 +Volume = 11018.4597 SHAKE stats (type/ave/delta) on step 250000 - 2 0.956975 1.11466e-05 - 2 104.52 0.00117701 ----------------- Step 250000 ----- CPU = 1771.6310 (sec) ---------------- -TotEng = -3338.3479 KinEng = 650.3094 Temp = 301.3333 -PotEng = -3988.6574 E_bond = 2.7202 E_angle = 1.0418 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.4188 -E_coul = 25250.5236 E_long = -30016.3617 Press = 685.6577 -Volume = 10798.3586 -Loop time of 1771.63 on 8 procs for 250000 steps with 1085 atoms + 2 0.95702 6.77971e-06 + 2 104.52 0.000683484 +---------------- Step 250000 ----- CPU = 2267.1974 (sec) ---------------- +TotEng = -3247.1854 KinEng = 639.8384 Temp = 296.4814 +PotEng = -3887.0238 E_bond = 3.2728 E_angle = 3.1778 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.8617 +E_coul = 25399.2953 E_long = -30010.6313 Press = 498.2658 +Volume = 10904.7238 +Loop time of 2267.2 on 6 procs for 250000 steps with 1085 atoms -Pair time (%) = 1257.23 (70.9648) -Bond time (%) = 0.165801 (0.00935865) -Kspce time (%) = 279.638 (15.7842) -Neigh time (%) = 46.7063 (2.63634) -Comm time (%) = 63.7781 (3.59997) -Outpt time (%) = 0.00259933 (0.00014672) -Other time (%) = 124.106 (7.00518) +Pair time (%) = 1691.12 (74.5906) +Bond time (%) = 0.271087 (0.0119569) +Kspce time (%) = 257.97 (11.3784) +Neigh time (%) = 65.1134 (2.87198) +Comm time (%) = 86.3757 (3.8098) +Outpt time (%) = 0.00286106 (0.000126194) +Other time (%) = 166.348 (7.33715) -FFT time (% of Kspce) = 25.3542 (9.06679) -FFT Gflps 3d (1d only) = 5.40719 34.646 +Nlocal: 180.833 ave 190 max 168 min +Histogram: 1 0 0 0 0 3 0 1 0 1 +Nghost: 5058.83 ave 5086 max 5042 min +Histogram: 1 1 1 1 1 0 0 0 0 1 +Neighs: 69242 ave 74003 max 66251 min +Histogram: 2 2 0 0 0 0 0 0 1 1 -Nlocal: 135.625 ave 141 max 125 min -Histogram: 1 0 0 0 0 2 2 0 0 3 -Nghost: 4364 ave 4414 max 4315 min -Histogram: 1 1 1 1 0 0 1 1 1 1 -Neighs: 52330.4 ave 57841 max 44678 min -Histogram: 1 0 0 1 2 0 1 0 1 2 - -Total # of neighbors = 418643 -Ave neighs/atom = 385.846 +Total # of neighbors = 415452 +Ave neighs/atom = 382.905 Ave special neighs/atom = 2.00922 -Neighbor list builds = 19842 -Dangerous builds = 2381 +Neighbor list builds = 19838 +Dangerous builds = 2399 reset_timestep 0 variable lambda equal ramp(1.0,0.0) -fix fADAPT all adapt 125000 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_lambda after yes +fix fADAPT all adapt/fep 125000 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_lambda after yes variable dlambda equal -0.002 @@ -597,4560 +600,4557 @@ dump_modify dCONF element C H O H run ${nsteps} run 2500000 PPPM initialization ... - G vector (1/distance) = 0.286101 + G vector (1/distance) = 0.285843 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.0143378 - estimated relative force accuracy = 4.31777e-05 + estimated absolute RMS force accuracy = 0.0144796 + estimated relative force accuracy = 4.36047e-05 using double precision FFTs - 3d grid and FFT values/proc = 2744 512 + 3d grid and FFT values/proc = 3696 675 FEP settings ... temperature = 300.000000 tail no lj/cut/tip4p/long/soft lambda 1-2 3-4 SHAKE stats (type/ave/delta) on step 0 - 2 0.956975 1.11466e-05 - 2 104.52 0.00117701 -Memory usage per processor = 7.75788 Mbytes + 2 0.95702 6.77971e-06 + 2 104.52 0.000683484 +Memory usage per processor = 7.22347 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -3337.9537 KinEng = 650.3094 Temp = 301.3333 -PotEng = -3988.2631 E_bond = 2.7202 E_angle = 1.0418 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.4188 -E_coul = 27013.6517 E_long = -31779.0956 Press = 695.2495 -Volume = 10798.3586 +TotEng = -3247.2102 KinEng = 639.8384 Temp = 296.4814 +PotEng = -3887.0486 E_bond = 3.2728 E_angle = 3.1778 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.8617 +E_coul = 27133.0899 E_long = -31744.4508 Press = 495.4427 +Volume = 10904.7238 SHAKE stats (type/ave/delta) on step 5000 - 2 0.956965 6.98498e-06 - 2 104.52 0.000529301 ----------------- Step 5000 ----- CPU = 35.8579 (sec) ---------------- -TotEng = -3336.5213 KinEng = 656.9233 Temp = 304.3980 -PotEng = -3993.4446 E_bond = 0.6171 E_angle = 5.3186 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.5285 -E_coul = 27060.4523 E_long = -31780.3612 Press = -699.3845 -Volume = 10877.1926 + 2 0.957006 5.3293e-06 + 2 104.52 0.00039328 +---------------- Step 5000 ----- CPU = 45.6890 (sec) ---------------- +TotEng = -3328.7892 KinEng = 646.1501 Temp = 299.4060 +PotEng = -3974.9392 E_bond = 1.0886 E_angle = 1.6626 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7802 +E_coul = 27003.3807 E_long = -31748.8513 Press = 573.3621 +Volume = 10840.7839 SHAKE stats (type/ave/delta) on step 10000 - 2 0.956996 4.36463e-06 - 2 104.52 0.000444725 ----------------- Step 10000 ----- CPU = 70.8279 (sec) ---------------- -TotEng = -3349.7608 KinEng = 603.3226 Temp = 279.5611 -PotEng = -3953.0833 E_bond = 0.7655 E_angle = 1.8994 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.6784 -E_coul = 27067.0311 E_long = -31778.4577 Press = 88.8875 -Volume = 11101.3236 + 2 0.956998 5.46421e-06 + 2 104.52 0.000480508 +---------------- Step 10000 ----- CPU = 90.4528 (sec) ---------------- +TotEng = -3272.8755 KinEng = 641.2280 Temp = 297.1253 +PotEng = -3914.1035 E_bond = 2.1268 E_angle = 1.6573 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.6168 +E_coul = 27157.1307 E_long = -31750.6350 Press = -990.4329 +Volume = 11054.5810 SHAKE stats (type/ave/delta) on step 15000 - 2 0.957021 6.64751e-06 - 2 104.52 0.000766451 ----------------- Step 15000 ----- CPU = 106.3425 (sec) ---------------- -TotEng = -3265.8394 KinEng = 674.5687 Temp = 312.5743 -PotEng = -3940.4081 E_bond = 1.8983 E_angle = 1.2353 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.0580 -E_coul = 27038.3781 E_long = -31777.9777 Press = 763.2917 -Volume = 11276.6859 + 2 0.957046 4.61567e-06 + 2 104.52 0.000379913 +---------------- Step 15000 ----- CPU = 135.6481 (sec) ---------------- +TotEng = -3294.2213 KinEng = 662.7668 Temp = 307.1057 +PotEng = -3956.9881 E_bond = 1.1292 E_angle = 0.6601 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.5853 +E_coul = 27020.2692 E_long = -31747.6317 Press = 460.5807 +Volume = 11072.5695 SHAKE stats (type/ave/delta) on step 20000 - 2 0.957016 4.83319e-06 - 2 104.52 0.000414033 ----------------- Step 20000 ----- CPU = 141.8214 (sec) ---------------- -TotEng = -3169.7146 KinEng = 686.9188 Temp = 318.2970 -PotEng = -3856.6334 E_bond = 3.2161 E_angle = 2.3953 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7368 -E_coul = 27201.0420 E_long = -31779.0236 Press = 354.3916 -Volume = 10864.6836 + 2 0.957017 1.17793e-05 + 2 104.52 0.00142293 +---------------- Step 20000 ----- CPU = 181.3286 (sec) ---------------- +TotEng = -3324.7221 KinEng = 627.9593 Temp = 290.9770 +PotEng = -3952.6813 E_bond = 1.9203 E_angle = 1.6782 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.8177 +E_coul = 27089.6518 E_long = -31751.7493 Press = -714.1644 +Volume = 10949.9409 SHAKE stats (type/ave/delta) on step 25000 - 2 0.957025 8.54252e-06 - 2 104.52 0.000715522 ----------------- Step 25000 ----- CPU = 178.1947 (sec) ---------------- -TotEng = -3334.9707 KinEng = 632.2315 Temp = 292.9566 -PotEng = -3967.2022 E_bond = 2.6586 E_angle = 1.0624 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.2585 -E_coul = 27038.7605 E_long = -31778.9423 Press = 460.6617 -Volume = 11039.9105 + 2 0.957015 1.08998e-05 + 2 104.52 0.00084596 +---------------- Step 25000 ----- CPU = 226.9653 (sec) ---------------- +TotEng = -3326.6643 KinEng = 624.1091 Temp = 289.1929 +PotEng = -3950.7734 E_bond = 0.4885 E_angle = 1.0690 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6619 +E_coul = 27040.9234 E_long = -31750.9162 Press = -72.0574 +Volume = 11118.6671 SHAKE stats (type/ave/delta) on step 30000 - 2 0.956976 7.97946e-06 - 2 104.52 0.000595965 ----------------- Step 30000 ----- CPU = 215.8903 (sec) ---------------- -TotEng = -3278.7509 KinEng = 629.6288 Temp = 291.7506 -PotEng = -3908.3798 E_bond = 0.4111 E_angle = 0.7535 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.0647 -E_coul = 27138.7341 E_long = -31776.3432 Press = -304.2212 -Volume = 11184.4790 + 2 0.957021 4.90626e-06 + 2 104.52 0.000473692 +---------------- Step 30000 ----- CPU = 275.2170 (sec) ---------------- +TotEng = -3294.0655 KinEng = 652.8037 Temp = 302.4891 +PotEng = -3946.8691 E_bond = 0.9685 E_angle = 0.5764 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1560 +E_coul = 27085.6421 E_long = -31750.2121 Press = -268.3681 +Volume = 10949.6104 SHAKE stats (type/ave/delta) on step 35000 - 2 0.956984 5.29773e-06 - 2 104.52 0.000434183 ----------------- Step 35000 ----- CPU = 252.8423 (sec) ---------------- -TotEng = -3332.7812 KinEng = 625.0424 Temp = 289.6254 -PotEng = -3957.8237 E_bond = 0.9576 E_angle = 0.6181 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.3813 -E_coul = 27117.5738 E_long = -31776.3544 Press = -1060.6095 -Volume = 11104.0913 + 2 0.956949 7.6714e-06 + 2 104.52 0.000720106 +---------------- Step 35000 ----- CPU = 323.2652 (sec) ---------------- +TotEng = -3269.4196 KinEng = 649.7184 Temp = 301.0595 +PotEng = -3919.1381 E_bond = 0.6630 E_angle = 1.3398 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.0998 +E_coul = 27098.1283 E_long = -31749.3690 Press = -186.1316 +Volume = 11080.6525 SHAKE stats (type/ave/delta) on step 40000 - 2 0.957023 5.52037e-06 - 2 104.52 0.000420901 ----------------- Step 40000 ----- CPU = 290.0957 (sec) ---------------- -TotEng = -3263.8175 KinEng = 678.2899 Temp = 314.2986 -PotEng = -3942.1074 E_bond = 1.5716 E_angle = 2.7509 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.2851 -E_coul = 27127.9547 E_long = -31778.6697 Press = -601.9213 -Volume = 10950.4861 + 2 0.957009 5.17228e-06 + 2 104.52 0.000421519 +---------------- Step 40000 ----- CPU = 370.9767 (sec) ---------------- +TotEng = -3309.5404 KinEng = 622.9128 Temp = 288.6386 +PotEng = -3932.4532 E_bond = 0.4226 E_angle = 1.1392 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.5519 +E_coul = 27096.1759 E_long = -31749.7428 Press = -258.8215 +Volume = 10955.3133 SHAKE stats (type/ave/delta) on step 45000 - 2 0.956965 7.13038e-06 - 2 104.52 0.000447165 ----------------- Step 45000 ----- CPU = 327.8872 (sec) ---------------- -TotEng = -3361.3655 KinEng = 675.4761 Temp = 312.9948 -PotEng = -4036.8416 E_bond = 0.8001 E_angle = 1.0857 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.2767 -E_coul = 26968.2388 E_long = -31780.2429 Press = -195.5652 -Volume = 11048.1255 + 2 0.957014 1.38139e-05 + 2 104.52 0.000841167 +---------------- Step 45000 ----- CPU = 418.9353 (sec) ---------------- +TotEng = -3276.4803 KinEng = 635.5688 Temp = 294.5030 +PotEng = -3912.0491 E_bond = 0.5522 E_angle = 1.4714 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.7084 +E_coul = 27097.9383 E_long = -31751.7195 Press = 375.7500 +Volume = 10983.9489 SHAKE stats (type/ave/delta) on step 50000 - 2 0.957038 1.02096e-05 - 2 104.52 0.0006356 ----------------- Step 50000 ----- CPU = 364.2472 (sec) ---------------- -TotEng = -3284.0238 KinEng = 666.4782 Temp = 308.8255 -PotEng = -3950.5021 E_bond = 1.7277 E_angle = 1.4830 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.4340 -E_coul = 27034.7585 E_long = -31774.9052 Press = 503.6324 -Volume = 11221.8204 + 2 0.957023 1.20422e-05 + 2 104.52 0.000735749 +---------------- Step 50000 ----- CPU = 467.4875 (sec) ---------------- +TotEng = -3285.7677 KinEng = 661.1836 Temp = 306.3721 +PotEng = -3946.9513 E_bond = 0.9480 E_angle = 0.7063 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.4610 +E_coul = 27097.6302 E_long = -31749.6968 Press = -621.4489 +Volume = 10944.8194 SHAKE stats (type/ave/delta) on step 55000 - 2 0.957012 7.16943e-06 - 2 104.52 0.00062796 ----------------- Step 55000 ----- CPU = 401.5789 (sec) ---------------- -TotEng = -3233.4742 KinEng = 668.3941 Temp = 309.7132 -PotEng = -3901.8683 E_bond = 0.7483 E_angle = 0.4622 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.6588 -E_coul = 27160.7509 E_long = -31778.4884 Press = -516.4684 -Volume = 11267.8644 + 2 0.957004 7.24893e-06 + 2 104.52 0.000724981 +---------------- Step 55000 ----- CPU = 514.3149 (sec) ---------------- +TotEng = -3339.8250 KinEng = 622.8481 Temp = 288.6086 +PotEng = -3962.6731 E_bond = 0.7279 E_angle = 1.2827 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.3027 +E_coul = 27033.0247 E_long = -31750.0111 Press = 19.5747 +Volume = 10929.8899 SHAKE stats (type/ave/delta) on step 60000 - 2 0.956997 5.16823e-06 - 2 104.52 0.000376285 ----------------- Step 60000 ----- CPU = 439.0706 (sec) ---------------- -TotEng = -3316.2588 KinEng = 674.5084 Temp = 312.5464 -PotEng = -3990.7672 E_bond = 2.5296 E_angle = 1.0825 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.8088 -E_coul = 26970.0626 E_long = -31780.2506 Press = 1303.8436 -Volume = 10845.3530 + 2 0.956968 4.5319e-06 + 2 104.52 0.000389803 +---------------- Step 60000 ----- CPU = 562.1307 (sec) ---------------- +TotEng = -3236.3699 KinEng = 654.3300 Temp = 303.1963 +PotEng = -3890.6999 E_bond = 0.4361 E_angle = 3.5401 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.7237 +E_coul = 27174.9538 E_long = -31750.3536 Press = -1003.8314 +Volume = 11259.7929 SHAKE stats (type/ave/delta) on step 65000 - 2 0.957027 1.34142e-05 - 2 104.52 0.000731171 ----------------- Step 65000 ----- CPU = 476.0743 (sec) ---------------- -TotEng = -3363.7387 KinEng = 655.9597 Temp = 303.9515 -PotEng = -4019.6984 E_bond = 1.2200 E_angle = 1.5248 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.0426 -E_coul = 26938.6833 E_long = -31781.1692 Press = 1703.6959 -Volume = 10650.1157 + 2 0.957002 9.59054e-06 + 2 104.52 0.000652025 +---------------- Step 65000 ----- CPU = 610.9810 (sec) ---------------- +TotEng = -3358.4575 KinEng = 607.3797 Temp = 281.4410 +PotEng = -3965.8372 E_bond = 0.7000 E_angle = 1.3040 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 661.9887 +E_coul = 27120.4998 E_long = -31750.3296 Press = -1801.2342 +Volume = 10906.6887 SHAKE stats (type/ave/delta) on step 70000 - 2 0.956962 1.42382e-05 - 2 104.52 0.00125395 ----------------- Step 70000 ----- CPU = 513.2769 (sec) ---------------- -TotEng = -3310.9349 KinEng = 663.7482 Temp = 307.5605 -PotEng = -3974.6831 E_bond = 1.5871 E_angle = 1.8497 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.6129 -E_coul = 27065.7337 E_long = -31776.4666 Press = -548.3948 -Volume = 11241.3001 + 2 0.956993 9.78417e-06 + 2 104.52 0.000905381 +---------------- Step 70000 ----- CPU = 658.7982 (sec) ---------------- +TotEng = -3312.1449 KinEng = 652.5030 Temp = 302.3498 +PotEng = -3964.6479 E_bond = 0.6436 E_angle = 2.0754 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.2935 +E_coul = 27095.9767 E_long = -31751.6371 Press = -874.7120 +Volume = 10907.3578 SHAKE stats (type/ave/delta) on step 75000 - 2 0.957004 5.3886e-06 - 2 104.52 0.000451205 ----------------- Step 75000 ----- CPU = 551.0355 (sec) ---------------- -TotEng = -3301.0469 KinEng = 662.4069 Temp = 306.9389 -PotEng = -3963.4537 E_bond = 3.7691 E_angle = 2.2025 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.8736 -E_coul = 27046.8703 E_long = -31778.1693 Press = 505.8376 -Volume = 10773.8893 + 2 0.957073 1.50218e-05 + 2 104.52 0.00162806 +---------------- Step 75000 ----- CPU = 706.1820 (sec) ---------------- +TotEng = -3334.2267 KinEng = 638.6677 Temp = 295.9389 +PotEng = -3972.8945 E_bond = 1.0645 E_angle = 1.3235 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.2429 +E_coul = 27033.4360 E_long = -31749.9613 Press = -515.1539 +Volume = 11136.2031 SHAKE stats (type/ave/delta) on step 80000 - 2 0.956976 1.49503e-05 - 2 104.52 0.00132792 ----------------- Step 80000 ----- CPU = 587.7184 (sec) ---------------- -TotEng = -3375.8621 KinEng = 634.1720 Temp = 293.8558 -PotEng = -4010.0342 E_bond = 1.1636 E_angle = 1.7795 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 843.0085 -E_coul = 26919.6283 E_long = -31775.6141 Press = 1244.6207 -Volume = 11111.5329 + 2 0.957003 7.45755e-06 + 2 104.52 0.000691201 +---------------- Step 80000 ----- CPU = 753.2309 (sec) ---------------- +TotEng = -3335.7725 KinEng = 626.7367 Temp = 290.4104 +PotEng = -3962.5092 E_bond = 2.8685 E_angle = 0.6226 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.1029 +E_coul = 27051.2021 E_long = -31750.3053 Press = -601.8767 +Volume = 11101.0980 SHAKE stats (type/ave/delta) on step 85000 - 2 0.956915 8.38315e-06 - 2 104.52 0.000653673 ----------------- Step 85000 ----- CPU = 624.7647 (sec) ---------------- -TotEng = -3348.3615 KinEng = 628.4660 Temp = 291.2118 -PotEng = -3976.8275 E_bond = 1.1759 E_angle = 3.6027 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.3453 -E_coul = 27049.9958 E_long = -31777.9473 Press = 31.6261 -Volume = 10901.2369 + 2 0.957029 1.10238e-05 + 2 104.52 0.000749527 +---------------- Step 85000 ----- CPU = 800.5906 (sec) ---------------- +TotEng = -3330.0000 KinEng = 658.0720 Temp = 304.9303 +PotEng = -3988.0720 E_bond = 0.6360 E_angle = 1.8798 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.9703 +E_coul = 26968.1900 E_long = -31750.7482 Press = 1099.8620 +Volume = 10755.7144 SHAKE stats (type/ave/delta) on step 90000 - 2 0.957008 5.72333e-06 - 2 104.52 0.000421375 ----------------- Step 90000 ----- CPU = 661.5243 (sec) ---------------- -TotEng = -3272.6812 KinEng = 656.0762 Temp = 304.0055 -PotEng = -3928.7574 E_bond = 1.8287 E_angle = 1.5591 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.8403 -E_coul = 27125.7008 E_long = -31780.6863 Press = -383.6320 -Volume = 11059.2297 + 2 0.95697 1.43365e-05 + 2 104.52 0.00170274 +---------------- Step 90000 ----- CPU = 848.9283 (sec) ---------------- +TotEng = -3290.7353 KinEng = 663.7198 Temp = 307.5473 +PotEng = -3954.4552 E_bond = 1.0773 E_angle = 0.9626 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1640 +E_coul = 27019.8799 E_long = -31747.5389 Press = 368.1956 +Volume = 11022.6419 SHAKE stats (type/ave/delta) on step 95000 - 2 0.956993 5.73108e-06 - 2 104.52 0.000518529 ----------------- Step 95000 ----- CPU = 699.2098 (sec) ---------------- -TotEng = -3326.4601 KinEng = 620.6036 Temp = 287.5686 -PotEng = -3947.0637 E_bond = 1.4900 E_angle = 2.3703 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.4136 -E_coul = 27039.2627 E_long = -31777.6002 Press = 1109.9812 -Volume = 10872.3639 + 2 0.957065 5.92725e-06 + 2 104.52 0.000480869 +---------------- Step 95000 ----- CPU = 896.1188 (sec) ---------------- +TotEng = -3340.7689 KinEng = 665.1563 Temp = 308.2129 +PotEng = -4005.9252 E_bond = 1.7026 E_angle = 2.2508 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.0961 +E_coul = 26936.3642 E_long = -31749.3389 Press = 310.9459 +Volume = 11195.5041 SHAKE stats (type/ave/delta) on step 100000 - 2 0.956998 9.11948e-06 - 2 104.52 0.000683837 ----------------- Step 100000 ----- CPU = 735.9821 (sec) ---------------- -TotEng = -3358.2167 KinEng = 642.2974 Temp = 297.6208 -PotEng = -4000.5141 E_bond = 1.4444 E_angle = 1.4765 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.0161 -E_coul = 27048.0570 E_long = -31777.5080 Press = -1508.3431 -Volume = 11391.9787 + 2 0.956972 1.18928e-05 + 2 104.52 0.000908584 +---------------- Step 100000 ----- CPU = 943.8463 (sec) ---------------- +TotEng = -3290.4582 KinEng = 648.3201 Temp = 300.4115 +PotEng = -3938.7783 E_bond = 1.9880 E_angle = 2.5035 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.5188 +E_coul = 27054.5048 E_long = -31747.2934 Press = 349.6091 +Volume = 10848.1692 SHAKE stats (type/ave/delta) on step 105000 - 2 0.956999 9.29175e-06 - 2 104.52 0.000867619 ----------------- Step 105000 ----- CPU = 772.8914 (sec) ---------------- -TotEng = -3309.5663 KinEng = 646.6538 Temp = 299.6394 -PotEng = -3956.2201 E_bond = 0.9672 E_angle = 0.8028 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.7633 -E_coul = 27089.2569 E_long = -31779.0104 Press = -101.7826 -Volume = 11028.4978 + 2 0.957001 4.46887e-06 + 2 104.52 0.000464883 +---------------- Step 105000 ----- CPU = 992.1164 (sec) ---------------- +TotEng = -3261.0482 KinEng = 645.6134 Temp = 299.1573 +PotEng = -3906.6616 E_bond = 1.4367 E_angle = 2.4828 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.6452 +E_coul = 27115.5333 E_long = -31745.7595 Press = 60.0830 +Volume = 10908.8270 SHAKE stats (type/ave/delta) on step 110000 - 2 0.957006 1.07211e-05 - 2 104.52 0.00142448 ----------------- Step 110000 ----- CPU = 810.2407 (sec) ---------------- -TotEng = -3340.8469 KinEng = 630.9418 Temp = 292.3590 -PotEng = -3971.7887 E_bond = 0.5789 E_angle = 1.3072 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.1550 -E_coul = 27091.8206 E_long = -31778.6503 Press = -971.5806 -Volume = 11184.9947 + 2 0.957008 5.08991e-06 + 2 104.52 0.000400631 +---------------- Step 110000 ----- CPU = 1040.7845 (sec) ---------------- +TotEng = -3290.5446 KinEng = 655.2759 Temp = 303.6346 +PotEng = -3945.8205 E_bond = 0.7073 E_angle = 3.2320 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.2193 +E_coul = 27079.4973 E_long = -31747.4764 Press = -348.9313 +Volume = 10927.3663 SHAKE stats (type/ave/delta) on step 115000 - 2 0.956991 7.02641e-06 - 2 104.52 0.000474313 ----------------- Step 115000 ----- CPU = 846.4953 (sec) ---------------- -TotEng = -3280.6533 KinEng = 643.0810 Temp = 297.9839 -PotEng = -3923.7342 E_bond = 0.3492 E_angle = 0.8558 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 669.9915 -E_coul = 27179.9927 E_long = -31774.9234 Press = -1467.5282 -Volume = 11221.2055 + 2 0.957073 1.31114e-05 + 2 104.52 0.000994278 +---------------- Step 115000 ----- CPU = 1088.5669 (sec) ---------------- +TotEng = -3247.8019 KinEng = 645.3595 Temp = 299.0397 +PotEng = -3893.1614 E_bond = 1.0227 E_angle = 1.8394 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.3768 +E_coul = 27135.9720 E_long = -31748.3723 Press = -139.1882 +Volume = 10988.9364 SHAKE stats (type/ave/delta) on step 120000 - 2 0.957027 6.30151e-06 - 2 104.52 0.000424609 ----------------- Step 120000 ----- CPU = 883.5964 (sec) ---------------- -TotEng = -3313.2472 KinEng = 651.0976 Temp = 301.6986 -PotEng = -3964.3448 E_bond = 1.1595 E_angle = 0.6421 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.4368 -E_coul = 27025.8271 E_long = -31778.4103 Press = 1673.1194 -Volume = 10494.4202 + 2 0.956963 1.22407e-05 + 2 104.52 0.00101767 +---------------- Step 120000 ----- CPU = 1136.4296 (sec) ---------------- +TotEng = -3326.2075 KinEng = 667.8754 Temp = 309.4729 +PotEng = -3994.0829 E_bond = 0.9796 E_angle = 0.4938 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.0574 +E_coul = 26979.1482 E_long = -31750.7620 Press = 867.0909 +Volume = 10691.9496 SHAKE stats (type/ave/delta) on step 125000 - 2 0.957 9.26862e-06 - 2 104.52 0.000634436 ----------------- Step 125000 ----- CPU = 920.8274 (sec) ---------------- -TotEng = -3321.6671 KinEng = 633.5751 Temp = 293.5792 -PotEng = -3955.2423 E_bond = 1.7341 E_angle = 0.4570 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0885 -E_coul = 27073.4097 E_long = -31775.9316 Press = 338.5107 -Volume = 10718.2939 + 2 0.956969 8.48042e-06 + 2 104.52 0.000652829 +---------------- Step 125000 ----- CPU = 1184.1181 (sec) ---------------- +TotEng = -3369.6461 KinEng = 607.1935 Temp = 281.3547 +PotEng = -3976.8396 E_bond = 1.7253 E_angle = 1.3966 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.5606 +E_coul = 26979.1901 E_long = -31749.7123 Press = 784.3956 +Volume = 11023.8388 SHAKE stats (type/ave/delta) on step 130000 - 2 0.956994 8.46441e-06 - 2 104.52 0.000621598 ----------------- Step 130000 ----- CPU = 955.5098 (sec) ---------------- -TotEng = -3282.3169 KinEng = 624.2235 Temp = 289.2459 -PotEng = -3906.5404 E_bond = 2.3580 E_angle = 2.3100 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.9716 -E_coul = 27139.7115 E_long = -31777.8915 Press = -153.9913 -Volume = 10989.9594 + 2 0.957029 6.86644e-06 + 2 104.52 0.000546896 +---------------- Step 130000 ----- CPU = 1229.7943 (sec) ---------------- +TotEng = -3346.1426 KinEng = 625.7103 Temp = 289.9349 +PotEng = -3971.8529 E_bond = 2.4196 E_angle = 0.7407 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.9254 +E_coul = 26960.4332 E_long = -31747.3718 Press = 851.4283 +Volume = 11158.2507 SHAKE stats (type/ave/delta) on step 135000 - 2 0.956971 1.13657e-05 - 2 104.52 0.000871779 ----------------- Step 135000 ----- CPU = 990.6871 (sec) ---------------- -TotEng = -3276.9074 KinEng = 626.6651 Temp = 290.3773 -PotEng = -3903.5725 E_bond = 1.2901 E_angle = 0.6463 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.2912 -E_coul = 27172.4782 E_long = -31777.2783 Press = -738.2159 -Volume = 11108.1678 + 2 0.956942 4.56997e-06 + 2 104.52 0.000484739 +---------------- Step 135000 ----- CPU = 1275.4857 (sec) ---------------- +TotEng = -3234.1378 KinEng = 663.7213 Temp = 307.5480 +PotEng = -3897.8591 E_bond = 2.0042 E_angle = 1.0686 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.7954 +E_coul = 27137.0489 E_long = -31749.7761 Press = -195.4821 +Volume = 10964.9293 SHAKE stats (type/ave/delta) on step 140000 - 2 0.957021 5.10233e-06 - 2 104.52 0.000534843 ----------------- Step 140000 ----- CPU = 1026.1922 (sec) ---------------- -TotEng = -3296.3499 KinEng = 630.9612 Temp = 292.3680 -PotEng = -3927.3111 E_bond = 0.1721 E_angle = 1.5105 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.4608 -E_coul = 27117.8650 E_long = -31779.3196 Press = -197.0275 -Volume = 11068.7279 + 2 0.957003 4.30005e-06 + 2 104.52 0.000441202 +---------------- Step 140000 ----- CPU = 1320.9873 (sec) ---------------- +TotEng = -3277.0723 KinEng = 658.5756 Temp = 305.1636 +PotEng = -3935.6480 E_bond = 1.2870 E_angle = 1.4595 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.9399 +E_coul = 27099.3142 E_long = -31749.6487 Press = -335.4152 +Volume = 10970.6644 SHAKE stats (type/ave/delta) on step 145000 - 2 0.956992 4.34711e-06 - 2 104.52 0.000394536 ----------------- Step 145000 ----- CPU = 1060.8844 (sec) ---------------- -TotEng = -3318.5071 KinEng = 629.6410 Temp = 291.7562 -PotEng = -3948.1481 E_bond = 1.0244 E_angle = 3.8895 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.4693 -E_coul = 27082.3390 E_long = -31775.8704 Press = 155.9728 -Volume = 10851.0244 + 2 0.95702 5.30404e-06 + 2 104.52 0.000343794 +---------------- Step 145000 ----- CPU = 1366.4890 (sec) ---------------- +TotEng = -3222.4427 KinEng = 686.1301 Temp = 317.9315 +PotEng = -3908.5728 E_bond = 1.6011 E_angle = 1.2112 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.5763 +E_coul = 27146.1309 E_long = -31749.0922 Press = -580.1974 +Volume = 11099.5163 SHAKE stats (type/ave/delta) on step 150000 - 2 0.957021 6.0292e-06 - 2 104.52 0.000412099 ----------------- Step 150000 ----- CPU = 1096.1392 (sec) ---------------- -TotEng = -3289.2274 KinEng = 629.8078 Temp = 291.8335 -PotEng = -3919.0351 E_bond = 1.2491 E_angle = 0.9053 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.0389 -E_coul = 27117.7834 E_long = -31780.0118 Press = 451.0219 -Volume = 10807.0112 + 2 0.956995 1.10593e-05 + 2 104.52 0.001621 +---------------- Step 150000 ----- CPU = 1411.4828 (sec) ---------------- +TotEng = -3338.3437 KinEng = 622.0886 Temp = 288.2567 +PotEng = -3960.4323 E_bond = 0.9418 E_angle = 1.1907 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3046 +E_coul = 27052.3009 E_long = -31751.1703 Press = -243.5676 +Volume = 11029.6355 SHAKE stats (type/ave/delta) on step 155000 - 2 0.956993 5.04248e-06 - 2 104.52 0.0004489 ----------------- Step 155000 ----- CPU = 1133.6501 (sec) ---------------- -TotEng = -3310.5772 KinEng = 618.4461 Temp = 286.5689 -PotEng = -3929.0233 E_bond = 1.4700 E_angle = 2.0103 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.2005 -E_coul = 27118.5732 E_long = -31777.2773 Press = 78.9586 -Volume = 10932.1444 + 2 0.956935 6.66765e-06 + 2 104.52 0.000992935 +---------------- Step 155000 ----- CPU = 1458.5227 (sec) ---------------- +TotEng = -3327.5144 KinEng = 628.3036 Temp = 291.1365 +PotEng = -3955.8179 E_bond = 1.1414 E_angle = 1.0733 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.3621 +E_coul = 27032.5428 E_long = -31747.9375 Press = -25.4005 +Volume = 11021.1240 SHAKE stats (type/ave/delta) on step 160000 - 2 0.957004 7.39613e-06 - 2 104.52 0.000622821 ----------------- Step 160000 ----- CPU = 1170.3852 (sec) ---------------- -TotEng = -3274.5917 KinEng = 651.7353 Temp = 301.9940 -PotEng = -3926.3270 E_bond = 1.2092 E_angle = 3.6131 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.4078 -E_coul = 27149.1888 E_long = -31775.7458 Press = -587.5089 -Volume = 10863.9019 + 2 0.956993 7.36367e-06 + 2 104.52 0.000778261 +---------------- Step 160000 ----- CPU = 1506.8274 (sec) ---------------- +TotEng = -3230.2194 KinEng = 660.0671 Temp = 305.8548 +PotEng = -3890.2866 E_bond = 1.0473 E_angle = 1.7241 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.6471 +E_coul = 27115.4422 E_long = -31747.1473 Press = 369.1288 +Volume = 11095.2683 SHAKE stats (type/ave/delta) on step 165000 - 2 0.957015 9.10498e-06 - 2 104.52 0.000564035 ----------------- Step 165000 ----- CPU = 1207.8422 (sec) ---------------- -TotEng = -3328.7984 KinEng = 648.0246 Temp = 300.2746 -PotEng = -3976.8230 E_bond = 1.0606 E_angle = 1.7342 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.4126 -E_coul = 27069.5192 E_long = -31778.5496 Press = -497.8285 -Volume = 10914.0062 + 2 0.957046 4.8178e-06 + 2 104.52 0.000470275 +---------------- Step 165000 ----- CPU = 1556.2376 (sec) ---------------- +TotEng = -3347.1770 KinEng = 606.1281 Temp = 280.8611 +PotEng = -3953.3051 E_bond = 1.2118 E_angle = 0.8073 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.2242 +E_coul = 27083.2335 E_long = -31751.7818 Press = -1137.7944 +Volume = 11262.4202 SHAKE stats (type/ave/delta) on step 170000 - 2 0.957 7.73857e-06 - 2 104.52 0.000746281 ----------------- Step 170000 ----- CPU = 1245.2431 (sec) ---------------- -TotEng = -3308.6797 KinEng = 671.3421 Temp = 311.0792 -PotEng = -3980.0218 E_bond = 1.2329 E_angle = 1.9912 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.7802 -E_coul = 27002.1855 E_long = -31779.2115 Press = 1282.3814 -Volume = 10822.1742 + 2 0.956992 5.46091e-06 + 2 104.52 0.000395393 +---------------- Step 170000 ----- CPU = 1604.8346 (sec) ---------------- +TotEng = -3325.7139 KinEng = 624.8087 Temp = 289.5171 +PotEng = -3950.5226 E_bond = 0.7709 E_angle = 1.0498 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.5154 +E_coul = 27043.4095 E_long = -31748.2682 Press = 109.4759 +Volume = 11041.9061 SHAKE stats (type/ave/delta) on step 175000 - 2 0.957036 8.5072e-06 - 2 104.52 0.000658481 ----------------- Step 175000 ----- CPU = 1282.4620 (sec) ---------------- -TotEng = -3303.8512 KinEng = 640.6664 Temp = 296.8651 -PotEng = -3944.5176 E_bond = 1.7132 E_angle = 0.8167 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.2133 -E_coul = 27056.6978 E_long = -31774.9586 Press = 555.3890 -Volume = 11129.7013 + 2 0.956958 4.96276e-06 + 2 104.52 0.000459165 +---------------- Step 175000 ----- CPU = 1653.1025 (sec) ---------------- +TotEng = -3291.1527 KinEng = 657.5078 Temp = 304.6688 +PotEng = -3948.6605 E_bond = 0.9916 E_angle = 3.6192 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.3226 +E_coul = 26994.3911 E_long = -31746.9851 Press = 932.0161 +Volume = 11100.7241 SHAKE stats (type/ave/delta) on step 180000 - 2 0.956994 5.67508e-06 - 2 104.52 0.000398668 ----------------- Step 180000 ----- CPU = 1320.0017 (sec) ---------------- -TotEng = -3262.4866 KinEng = 632.1709 Temp = 292.9285 -PotEng = -3894.6575 E_bond = 0.0655 E_angle = 3.0162 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 653.7022 -E_coul = 27227.4693 E_long = -31778.9107 Press = -1241.4979 -Volume = 11029.2982 + 2 0.957024 7.4436e-06 + 2 104.52 0.000775609 +---------------- Step 180000 ----- CPU = 1701.8371 (sec) ---------------- +TotEng = -3272.3691 KinEng = 654.0577 Temp = 303.0702 +PotEng = -3926.4268 E_bond = 0.3313 E_angle = 0.7128 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3180 +E_coul = 27056.7865 E_long = -31750.5753 Press = 679.3884 +Volume = 11084.5732 SHAKE stats (type/ave/delta) on step 185000 - 2 0.956973 6.57939e-06 - 2 104.52 0.000408868 ----------------- Step 185000 ----- CPU = 1357.0969 (sec) ---------------- -TotEng = -3288.7192 KinEng = 638.4306 Temp = 295.8291 -PotEng = -3927.1498 E_bond = 2.2300 E_angle = 0.7476 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.8090 -E_coul = 27127.5699 E_long = -31775.5062 Press = -177.2939 -Volume = 10938.9780 + 2 0.956997 5.20189e-06 + 2 104.52 0.000449568 +---------------- Step 185000 ----- CPU = 1750.3635 (sec) ---------------- +TotEng = -3322.2657 KinEng = 627.6668 Temp = 290.8414 +PotEng = -3949.9325 E_bond = 1.9822 E_angle = 0.3252 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7149 +E_coul = 27079.7376 E_long = -31747.6924 Press = -667.0362 +Volume = 11043.3960 SHAKE stats (type/ave/delta) on step 190000 - 2 0.956944 4.74207e-06 - 2 104.52 0.00040891 ----------------- Step 190000 ----- CPU = 1394.4106 (sec) ---------------- -TotEng = -3334.3372 KinEng = 628.4565 Temp = 291.2074 -PotEng = -3962.7936 E_bond = 0.5621 E_angle = 1.1255 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.6836 -E_coul = 27065.1819 E_long = -31779.3467 Press = 521.4309 -Volume = 10689.1740 + 2 0.957022 6.24639e-06 + 2 104.52 0.000420586 +---------------- Step 190000 ----- CPU = 1799.5411 (sec) ---------------- +TotEng = -3275.7210 KinEng = 666.9271 Temp = 309.0334 +PotEng = -3942.6481 E_bond = 0.2902 E_angle = 0.4664 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.4867 +E_coul = 27071.7353 E_long = -31750.6267 Press = -370.8971 +Volume = 11117.6373 SHAKE stats (type/ave/delta) on step 195000 - 2 0.957026 4.3433e-06 - 2 104.52 0.000470543 ----------------- Step 195000 ----- CPU = 1431.1853 (sec) ---------------- -TotEng = -3307.4365 KinEng = 625.0810 Temp = 289.6433 -PotEng = -3932.5176 E_bond = 2.0283 E_angle = 1.3287 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.0601 -E_coul = 27145.2022 E_long = -31779.1368 Press = -275.8122 -Volume = 10817.0336 + 2 0.957018 5.36032e-06 + 2 104.52 0.000518591 +---------------- Step 195000 ----- CPU = 1848.3289 (sec) ---------------- +TotEng = -3353.7421 KinEng = 626.3395 Temp = 290.2264 +PotEng = -3980.0815 E_bond = 0.4161 E_angle = 0.4946 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.3556 +E_coul = 27023.5625 E_long = -31747.9102 Press = -169.4176 +Volume = 10886.3999 SHAKE stats (type/ave/delta) on step 200000 - 2 0.957036 1.15123e-05 - 2 104.52 0.00102103 ----------------- Step 200000 ----- CPU = 1467.5054 (sec) ---------------- -TotEng = -3321.1517 KinEng = 648.6323 Temp = 300.5562 -PotEng = -3969.7840 E_bond = 1.7381 E_angle = 0.9823 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 676.9580 -E_coul = 27128.8519 E_long = -31778.3142 Press = -1591.5285 -Volume = 11089.7410 + 2 0.957014 6.28349e-06 + 2 104.52 0.000535107 +---------------- Step 200000 ----- CPU = 1897.4928 (sec) ---------------- +TotEng = -3345.2895 KinEng = 612.1480 Temp = 283.6505 +PotEng = -3957.4374 E_bond = 0.3691 E_angle = 1.0967 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.6137 +E_coul = 27049.3334 E_long = -31749.8503 Press = -70.4500 +Volume = 10987.3856 SHAKE stats (type/ave/delta) on step 205000 - 2 0.957026 5.24956e-06 - 2 104.52 0.000488277 ----------------- Step 205000 ----- CPU = 1503.7338 (sec) ---------------- -TotEng = -3310.1411 KinEng = 629.0218 Temp = 291.4693 -PotEng = -3939.1629 E_bond = 1.4015 E_angle = 3.2011 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 662.0817 -E_coul = 27172.3879 E_long = -31778.2351 Press = -1393.6375 -Volume = 10799.1217 + 2 0.957007 4.79586e-06 + 2 104.52 0.000485412 +---------------- Step 205000 ----- CPU = 1945.9558 (sec) ---------------- +TotEng = -3292.5795 KinEng = 647.8945 Temp = 300.2143 +PotEng = -3940.4740 E_bond = 1.7038 E_angle = 2.4070 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.5687 +E_coul = 27060.5998 E_long = -31750.7533 Press = -600.3070 +Volume = 11320.2093 SHAKE stats (type/ave/delta) on step 210000 - 2 0.957023 5.74103e-06 - 2 104.52 0.000374062 ----------------- Step 210000 ----- CPU = 1541.2445 (sec) ---------------- -TotEng = -3337.3915 KinEng = 639.0020 Temp = 296.0938 -PotEng = -3976.3935 E_bond = 0.1498 E_angle = 1.1464 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.7369 -E_coul = 27093.6148 E_long = -31777.0414 Press = -855.0149 -Volume = 11087.1092 + 2 0.95693 5.60052e-06 + 2 104.52 0.00041251 +---------------- Step 210000 ----- CPU = 1993.9577 (sec) ---------------- +TotEng = -3320.0188 KinEng = 628.7497 Temp = 291.3432 +PotEng = -3948.7685 E_bond = 0.5943 E_angle = 2.0010 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.5023 +E_coul = 27083.1230 E_long = -31751.9890 Press = -485.7910 +Volume = 10967.5934 SHAKE stats (type/ave/delta) on step 215000 - 2 0.956989 4.35962e-06 - 2 104.52 0.000419074 ----------------- Step 215000 ----- CPU = 1578.3464 (sec) ---------------- -TotEng = -3271.8181 KinEng = 621.8746 Temp = 288.1575 -PotEng = -3893.6927 E_bond = 1.8219 E_angle = 1.0459 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.5475 -E_coul = 27120.8396 E_long = -31772.9477 Press = 633.7697 -Volume = 10997.1271 + 2 0.956989 1.26509e-05 + 2 104.52 0.000898602 +---------------- Step 215000 ----- CPU = 2042.2405 (sec) ---------------- +TotEng = -3266.4219 KinEng = 660.9972 Temp = 306.2857 +PotEng = -3927.4191 E_bond = 0.4672 E_angle = 1.0278 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.7423 +E_coul = 27086.1920 E_long = -31745.8484 Press = -264.2995 +Volume = 11238.7921 SHAKE stats (type/ave/delta) on step 220000 - 2 0.956985 6.55496e-06 - 2 104.52 0.000602394 ----------------- Step 220000 ----- CPU = 1615.7295 (sec) ---------------- -TotEng = -3340.0247 KinEng = 664.0196 Temp = 307.6862 -PotEng = -4004.0444 E_bond = 0.9961 E_angle = 0.4836 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.3874 -E_coul = 27062.2362 E_long = -31780.1477 Press = -546.4299 -Volume = 10819.3694 + 2 0.956891 7.35901e-06 + 2 104.52 0.000614334 +---------------- Step 220000 ----- CPU = 2091.0619 (sec) ---------------- +TotEng = -3265.6552 KinEng = 657.8149 Temp = 304.8112 +PotEng = -3923.4702 E_bond = 0.9198 E_angle = 0.7419 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.4101 +E_coul = 27108.5515 E_long = -31749.0935 Press = 62.6629 +Volume = 10969.5615 SHAKE stats (type/ave/delta) on step 225000 - 2 0.956982 4.76091e-06 - 2 104.52 0.000462941 ----------------- Step 225000 ----- CPU = 1653.2759 (sec) ---------------- -TotEng = -3280.6890 KinEng = 668.6159 Temp = 309.8160 -PotEng = -3949.3049 E_bond = 3.2057 E_angle = 1.1326 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.3254 -E_coul = 27066.1707 E_long = -31778.1394 Press = -49.0832 -Volume = 11144.5856 + 2 0.957012 9.19435e-06 + 2 104.52 0.000581163 +---------------- Step 225000 ----- CPU = 2139.2917 (sec) ---------------- +TotEng = -3310.6139 KinEng = 656.0693 Temp = 304.0023 +PotEng = -3966.6832 E_bond = 1.6220 E_angle = 0.8703 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.7102 +E_coul = 26979.6206 E_long = -31748.5063 Press = 576.4573 +Volume = 11127.3204 SHAKE stats (type/ave/delta) on step 230000 - 2 0.957031 5.83674e-06 - 2 104.52 0.000585099 ----------------- Step 230000 ----- CPU = 1689.9905 (sec) ---------------- -TotEng = -3238.3073 KinEng = 668.6727 Temp = 309.8423 -PotEng = -3906.9800 E_bond = 1.6233 E_angle = 1.4106 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.0904 -E_coul = 27172.7174 E_long = -31779.8217 Press = -366.3162 -Volume = 10801.5570 + 2 0.95704 7.77158e-06 + 2 104.52 0.000630951 +---------------- Step 230000 ----- CPU = 2187.4040 (sec) ---------------- +TotEng = -3383.7164 KinEng = 655.0778 Temp = 303.5429 +PotEng = -4038.7942 E_bond = 0.8227 E_angle = 0.9987 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 863.2931 +E_coul = 26846.1844 E_long = -31750.0931 Press = 1740.9036 +Volume = 10903.8076 SHAKE stats (type/ave/delta) on step 235000 - 2 0.957026 6.57737e-06 - 2 104.52 0.000496499 ----------------- Step 235000 ----- CPU = 1727.2597 (sec) ---------------- -TotEng = -3311.9773 KinEng = 655.0531 Temp = 303.5314 -PotEng = -3967.0305 E_bond = 2.0927 E_angle = 2.1295 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.7643 -E_coul = 27091.6559 E_long = -31777.6729 Press = -589.7935 -Volume = 10865.9825 + 2 0.957018 6.24246e-06 + 2 104.52 0.000403646 +---------------- Step 235000 ----- CPU = 2235.1600 (sec) ---------------- +TotEng = -3266.4215 KinEng = 685.0196 Temp = 317.4169 +PotEng = -3951.4411 E_bond = 0.9463 E_angle = 4.2776 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.9400 +E_coul = 26993.8657 E_long = -31747.4706 Press = 1273.1553 +Volume = 10968.4652 SHAKE stats (type/ave/delta) on step 240000 - 2 0.956956 4.89641e-06 - 2 104.52 0.000433122 ----------------- Step 240000 ----- CPU = 1763.9242 (sec) ---------------- -TotEng = -3293.9074 KinEng = 641.6488 Temp = 297.3203 -PotEng = -3935.5562 E_bond = 3.2366 E_angle = 0.9976 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.9231 -E_coul = 27098.6321 E_long = -31778.3456 Press = 553.6415 -Volume = 10645.2196 + 2 0.957024 4.56796e-06 + 2 104.52 0.000493475 +---------------- Step 240000 ----- CPU = 2283.2573 (sec) ---------------- +TotEng = -3279.6315 KinEng = 662.3536 Temp = 306.9142 +PotEng = -3941.9851 E_bond = 0.5754 E_angle = 2.1602 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.6550 +E_coul = 27099.5533 E_long = -31749.9290 Press = -636.6149 +Volume = 11028.5031 SHAKE stats (type/ave/delta) on step 245000 - 2 0.957033 5.8253e-06 - 2 104.52 0.000517397 ----------------- Step 245000 ----- CPU = 1800.7422 (sec) ---------------- -TotEng = -3307.9852 KinEng = 650.1304 Temp = 301.2504 -PotEng = -3958.1156 E_bond = 0.5834 E_angle = 1.0234 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3711 -E_coul = 27065.8731 E_long = -31780.9667 Press = 341.0393 -Volume = 10986.4850 + 2 0.95698 8.8357e-06 + 2 104.52 0.000620858 +---------------- Step 245000 ----- CPU = 2331.0537 (sec) ---------------- +TotEng = -3352.4158 KinEng = 633.2722 Temp = 293.4388 +PotEng = -3985.6880 E_bond = 1.0328 E_angle = 1.0634 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2770 +E_coul = 27005.9696 E_long = -31752.0307 Press = -27.3091 +Volume = 11078.1248 SHAKE stats (type/ave/delta) on step 250000 - 2 0.956999 8.49099e-06 - 2 104.52 0.000552124 ----------------- Step 250000 ----- CPU = 1836.8628 (sec) ---------------- -TotEng = -3304.5449 KinEng = 618.3970 Temp = 286.5461 -PotEng = -3922.9418 E_bond = 0.4544 E_angle = 5.8502 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.5402 -E_coul = 27123.9901 E_long = -31779.7768 Press = -171.0192 -Volume = 10954.9875 + 2 0.956981 7.45741e-06 + 2 104.52 0.000469078 +---------------- Step 250000 ----- CPU = 2378.9346 (sec) ---------------- +TotEng = -3292.1192 KinEng = 653.8512 Temp = 302.9745 +PotEng = -3945.9704 E_bond = 0.0910 E_angle = 1.9782 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.7833 +E_coul = 27044.3551 E_long = -31748.1782 Press = 517.3284 +Volume = 10927.5805 SHAKE stats (type/ave/delta) on step 255000 - 2 0.957002 6.75602e-06 - 2 104.52 0.000585213 ----------------- Step 255000 ----- CPU = 1870.8436 (sec) ---------------- -TotEng = -3296.2666 KinEng = 659.9322 Temp = 305.7922 -PotEng = -3956.1988 E_bond = 2.4342 E_angle = 1.6420 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.7474 -E_coul = 27029.8631 E_long = -31776.8854 Press = 1437.8163 -Volume = 10795.7235 + 2 0.956934 9.361e-06 + 2 104.52 0.00071429 +---------------- Step 255000 ----- CPU = 2425.6750 (sec) ---------------- +TotEng = -3334.9975 KinEng = 659.1450 Temp = 305.4275 +PotEng = -3994.1425 E_bond = 1.0075 E_angle = 1.0610 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1365 +E_coul = 27020.1084 E_long = -31751.4559 Press = -724.5508 +Volume = 11073.3493 SHAKE stats (type/ave/delta) on step 260000 - 2 0.956965 8.41523e-06 - 2 104.52 0.000904623 ----------------- Step 260000 ----- CPU = 1906.2015 (sec) ---------------- -TotEng = -3258.1276 KinEng = 661.1777 Temp = 306.3693 -PotEng = -3919.3053 E_bond = 3.2122 E_angle = 2.1096 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.4454 -E_coul = 27156.9574 E_long = -31778.0299 Press = -547.8153 -Volume = 11037.5898 + 2 0.956943 1.86214e-05 + 2 104.52 0.00190242 +---------------- Step 260000 ----- CPU = 2471.2375 (sec) ---------------- +TotEng = -3263.2816 KinEng = 641.6661 Temp = 297.3283 +PotEng = -3904.9477 E_bond = 2.7691 E_angle = 1.9615 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6586 +E_coul = 27123.6505 E_long = -31745.9873 Press = -424.6986 +Volume = 11036.8358 SHAKE stats (type/ave/delta) on step 265000 - 2 0.956952 7.52148e-06 - 2 104.52 0.000748684 ----------------- Step 265000 ----- CPU = 1942.2626 (sec) ---------------- -TotEng = -3299.9465 KinEng = 628.3289 Temp = 291.1482 -PotEng = -3928.2754 E_bond = 1.2522 E_angle = 2.8946 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.4468 -E_coul = 27121.6967 E_long = -31777.5657 Press = -571.6517 -Volume = 11141.1153 + 2 0.957024 6.72792e-06 + 2 104.52 0.000577036 +---------------- Step 265000 ----- CPU = 2517.3592 (sec) ---------------- +TotEng = -3252.3239 KinEng = 669.2865 Temp = 310.1267 +PotEng = -3921.6104 E_bond = 0.9275 E_angle = 1.0022 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7141 +E_coul = 27119.7593 E_long = -31750.0135 Press = -781.2370 +Volume = 11085.2690 SHAKE stats (type/ave/delta) on step 270000 - 2 0.957048 1.00755e-05 - 2 104.52 0.000526959 ----------------- Step 270000 ----- CPU = 1978.2107 (sec) ---------------- -TotEng = -3262.6359 KinEng = 636.8195 Temp = 295.0825 -PotEng = -3899.4554 E_bond = 1.0862 E_angle = 1.1997 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.2331 -E_coul = 27158.1070 E_long = -31779.0814 Press = -562.5216 -Volume = 11327.5511 + 2 0.957009 4.77745e-06 + 2 104.52 0.000462287 +---------------- Step 270000 ----- CPU = 2563.4102 (sec) ---------------- +TotEng = -3283.9143 KinEng = 620.5400 Temp = 287.5391 +PotEng = -3904.4543 E_bond = 2.0535 E_angle = 2.9443 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0589 +E_coul = 27120.4990 E_long = -31751.0100 Press = -255.6552 +Volume = 11027.6826 SHAKE stats (type/ave/delta) on step 275000 - 2 0.95696 1.16805e-05 - 2 104.52 0.000739475 ----------------- Step 275000 ----- CPU = 2012.8137 (sec) ---------------- -TotEng = -3291.3873 KinEng = 662.3902 Temp = 306.9312 -PotEng = -3953.7775 E_bond = 0.9961 E_angle = 1.2066 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.3859 -E_coul = 27078.5893 E_long = -31779.9555 Press = 352.3732 -Volume = 10792.2816 + 2 0.956961 4.62823e-06 + 2 104.52 0.000472888 +---------------- Step 275000 ----- CPU = 2609.0575 (sec) ---------------- +TotEng = -3330.9557 KinEng = 644.5017 Temp = 298.6422 +PotEng = -3975.4574 E_bond = 2.9454 E_angle = 3.7035 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.9219 +E_coul = 27005.4981 E_long = -31751.5263 Press = -143.6383 +Volume = 11039.7976 SHAKE stats (type/ave/delta) on step 280000 - 2 0.956961 5.6486e-06 - 2 104.52 0.000540972 ----------------- Step 280000 ----- CPU = 2049.5148 (sec) ---------------- -TotEng = -3275.5885 KinEng = 623.1436 Temp = 288.7456 -PotEng = -3898.7321 E_bond = 1.1250 E_angle = 1.6432 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4417 -E_coul = 27132.9711 E_long = -31775.9131 Press = 306.8240 -Volume = 11214.9646 + 2 0.957042 8.62034e-06 + 2 104.52 0.000751147 +---------------- Step 280000 ----- CPU = 2657.5184 (sec) ---------------- +TotEng = -3342.0853 KinEng = 643.1368 Temp = 298.0098 +PotEng = -3985.2221 E_bond = 2.1526 E_angle = 1.0425 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.2769 +E_coul = 26958.3312 E_long = -31750.0253 Press = 718.8800 +Volume = 11192.2348 SHAKE stats (type/ave/delta) on step 285000 - 2 0.95699 6.05575e-06 - 2 104.52 0.000492045 ----------------- Step 285000 ----- CPU = 2086.1585 (sec) ---------------- -TotEng = -3274.7715 KinEng = 659.0788 Temp = 305.3968 -PotEng = -3933.8503 E_bond = 0.9503 E_angle = 3.7535 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.6677 -E_coul = 27083.6608 E_long = -31777.8826 Press = 547.4028 -Volume = 10989.8568 + 2 0.956979 8.35483e-06 + 2 104.52 0.000501818 +---------------- Step 285000 ----- CPU = 2705.8596 (sec) ---------------- +TotEng = -3368.5605 KinEng = 610.5378 Temp = 282.9044 +PotEng = -3979.0984 E_bond = 1.1167 E_angle = 0.8412 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.9234 +E_coul = 26972.8575 E_long = -31749.8373 Press = 760.5359 +Volume = 10887.8174 SHAKE stats (type/ave/delta) on step 290000 - 2 0.957009 5.28424e-06 - 2 104.52 0.000522765 ----------------- Step 290000 ----- CPU = 2122.9860 (sec) ---------------- -TotEng = -3345.8999 KinEng = 619.1279 Temp = 286.8848 -PotEng = -3965.0279 E_bond = 2.1091 E_angle = 1.5646 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 819.6582 -E_coul = 26990.5124 E_long = -31778.8721 Press = 1128.9499 -Volume = 11063.2054 + 2 0.956978 5.9524e-06 + 2 104.52 0.000495056 +---------------- Step 290000 ----- CPU = 2754.2603 (sec) ---------------- +TotEng = -3305.0463 KinEng = 638.7748 Temp = 295.9885 +PotEng = -3943.8211 E_bond = 1.0270 E_angle = 0.9491 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4449 +E_coul = 27036.7917 E_long = -31748.0338 Press = 122.1167 +Volume = 11093.0372 SHAKE stats (type/ave/delta) on step 295000 - 2 0.95702 5.93563e-06 - 2 104.52 0.000427088 ----------------- Step 295000 ----- CPU = 2160.1659 (sec) ---------------- -TotEng = -3316.5656 KinEng = 675.4518 Temp = 312.9835 -PotEng = -3992.0174 E_bond = 1.1882 E_angle = 0.6654 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.8110 -E_coul = 27046.1235 E_long = -31777.8054 Press = -257.8939 -Volume = 10868.5763 + 2 0.95703 7.44122e-06 + 2 104.52 0.000436681 +---------------- Step 295000 ----- CPU = 2802.5912 (sec) ---------------- +TotEng = -3179.4777 KinEng = 705.4471 Temp = 326.8825 +PotEng = -3884.9249 E_bond = 2.6894 E_angle = 1.4273 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.2326 +E_coul = 27161.6732 E_long = -31748.9474 Press = -552.6314 +Volume = 11227.0467 SHAKE stats (type/ave/delta) on step 300000 - 2 0.956944 6.72328e-06 - 2 104.52 0.00058033 ----------------- Step 300000 ----- CPU = 2197.3673 (sec) ---------------- -TotEng = -3234.4627 KinEng = 659.9372 Temp = 305.7946 -PotEng = -3894.3999 E_bond = 0.5651 E_angle = 1.0218 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.9871 -E_coul = 27159.4622 E_long = -31776.4361 Press = 529.7735 -Volume = 10908.6223 + 2 0.956928 1.09209e-05 + 2 104.52 0.000801304 +---------------- Step 300000 ----- CPU = 2851.2558 (sec) ---------------- +TotEng = -3321.9317 KinEng = 671.0667 Temp = 310.9516 +PotEng = -3992.9984 E_bond = 0.4412 E_angle = 2.1751 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8605 +E_coul = 27004.5044 E_long = -31750.9796 Press = 163.3873 +Volume = 10735.6887 SHAKE stats (type/ave/delta) on step 305000 - 2 0.956954 5.44665e-06 - 2 104.52 0.00043537 ----------------- Step 305000 ----- CPU = 2234.2058 (sec) ---------------- -TotEng = -3280.6655 KinEng = 640.7478 Temp = 296.9028 -PotEng = -3921.4133 E_bond = 0.5375 E_angle = 0.8236 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.5556 -E_coul = 27089.7083 E_long = -31775.0383 Press = 541.4540 -Volume = 11043.8619 + 2 0.95697 9.19645e-06 + 2 104.52 0.000729526 +---------------- Step 305000 ----- CPU = 2899.8857 (sec) ---------------- +TotEng = -3274.3677 KinEng = 661.0894 Temp = 306.3285 +PotEng = -3935.4571 E_bond = 0.9514 E_angle = 2.2141 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.9085 +E_coul = 27127.6399 E_long = -31749.1710 Press = -995.4156 +Volume = 10923.0223 SHAKE stats (type/ave/delta) on step 310000 - 2 0.957082 1.34461e-05 - 2 104.52 0.000998449 ----------------- Step 310000 ----- CPU = 2270.6728 (sec) ---------------- -TotEng = -3284.3869 KinEng = 666.1087 Temp = 308.6542 -PotEng = -3950.4956 E_bond = 0.8207 E_angle = 0.6162 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.4676 -E_coul = 27038.2773 E_long = -31775.6773 Press = 1541.3210 -Volume = 10693.8169 + 2 0.957 8.11489e-06 + 2 104.52 0.000882888 +---------------- Step 310000 ----- CPU = 2947.8450 (sec) ---------------- +TotEng = -3261.6237 KinEng = 648.5459 Temp = 300.5162 +PotEng = -3910.1696 E_bond = 0.4482 E_angle = 3.0468 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.4580 +E_coul = 27098.1739 E_long = -31748.2965 Press = 584.2417 +Volume = 10895.4264 SHAKE stats (type/ave/delta) on step 315000 - 2 0.956987 1.15352e-05 - 2 104.52 0.000967514 ----------------- Step 315000 ----- CPU = 2308.4235 (sec) ---------------- -TotEng = -3234.8408 KinEng = 663.9252 Temp = 307.6425 -PotEng = -3898.7659 E_bond = 0.9507 E_angle = 1.9122 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.7521 -E_coul = 27177.4910 E_long = -31778.8720 Press = -357.1820 -Volume = 10888.9076 + 2 0.957031 8.61433e-06 + 2 104.52 0.000613011 +---------------- Step 315000 ----- CPU = 2994.7391 (sec) ---------------- +TotEng = -3274.2924 KinEng = 636.8310 Temp = 295.0879 +PotEng = -3911.1235 E_bond = 1.6545 E_angle = 1.6024 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.4381 +E_coul = 27035.8176 E_long = -31747.6359 Press = 1332.0208 +Volume = 11029.3418 SHAKE stats (type/ave/delta) on step 320000 - 2 0.956986 9.46509e-06 - 2 104.52 0.000916921 ----------------- Step 320000 ----- CPU = 2345.7320 (sec) ---------------- -TotEng = -3333.7848 KinEng = 653.0261 Temp = 302.5922 -PotEng = -3986.8109 E_bond = 0.8406 E_angle = 2.8732 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.6989 -E_coul = 27002.7377 E_long = -31778.9613 Press = 567.1521 -Volume = 10933.2968 + 2 0.956965 6.61774e-06 + 2 104.52 0.000389234 +---------------- Step 320000 ----- CPU = 3042.2193 (sec) ---------------- +TotEng = -3283.0436 KinEng = 655.7666 Temp = 303.8620 +PotEng = -3938.8102 E_bond = 0.7906 E_angle = 1.0132 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.9311 +E_coul = 27028.4820 E_long = -31750.0271 Press = 775.9268 +Volume = 10932.8224 SHAKE stats (type/ave/delta) on step 325000 - 2 0.957006 8.32475e-06 - 2 104.52 0.000671457 ----------------- Step 325000 ----- CPU = 2383.7035 (sec) ---------------- -TotEng = -3225.5204 KinEng = 637.5561 Temp = 295.4239 -PotEng = -3863.0765 E_bond = 0.8133 E_angle = 4.2233 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.1959 -E_coul = 27203.0077 E_long = -31777.3166 Press = -277.9378 -Volume = 11077.9679 + 2 0.957008 7.97058e-06 + 2 104.52 0.000634735 +---------------- Step 325000 ----- CPU = 3090.2937 (sec) ---------------- +TotEng = -3336.9447 KinEng = 616.5134 Temp = 285.6733 +PotEng = -3953.4580 E_bond = 1.3760 E_angle = 2.9968 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.5853 +E_coul = 27029.3635 E_long = -31747.7797 Press = 248.8050 +Volume = 11072.0321 SHAKE stats (type/ave/delta) on step 330000 - 2 0.956942 7.77322e-06 - 2 104.52 0.000851897 ----------------- Step 330000 ----- CPU = 2420.7996 (sec) ---------------- -TotEng = -3305.9149 KinEng = 628.2390 Temp = 291.1066 -PotEng = -3934.1540 E_bond = 1.1756 E_angle = 1.7566 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.3363 -E_coul = 27130.5552 E_long = -31774.9777 Press = -434.1245 -Volume = 11000.0648 + 2 0.957034 8.52382e-06 + 2 104.52 0.000656581 +---------------- Step 330000 ----- CPU = 3138.2804 (sec) ---------------- +TotEng = -3330.6853 KinEng = 636.0576 Temp = 294.7295 +PotEng = -3966.7429 E_bond = 0.5342 E_angle = 3.3002 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7484 +E_coul = 27045.0678 E_long = -31750.3934 Press = -300.7077 +Volume = 10948.2151 SHAKE stats (type/ave/delta) on step 335000 - 2 0.957096 1.24949e-05 - 2 104.52 0.000905612 ----------------- Step 335000 ----- CPU = 2457.7263 (sec) ---------------- -TotEng = -3324.4310 KinEng = 633.6189 Temp = 293.5995 -PotEng = -3958.0500 E_bond = 2.6224 E_angle = 2.7144 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1376 -E_coul = 27057.4907 E_long = -31777.0151 Press = -99.4009 -Volume = 10993.4670 + 2 0.957064 4.98434e-06 + 2 104.52 0.000387362 +---------------- Step 335000 ----- CPU = 3186.9235 (sec) ---------------- +TotEng = -3261.6421 KinEng = 656.6228 Temp = 304.2588 +PotEng = -3918.2649 E_bond = 1.4537 E_angle = 1.8371 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.9197 +E_coul = 27130.1701 E_long = -31747.6456 Press = -521.0231 +Volume = 11073.2272 SHAKE stats (type/ave/delta) on step 340000 - 2 0.956935 6.58406e-06 - 2 104.52 0.000620197 ----------------- Step 340000 ----- CPU = 2494.5378 (sec) ---------------- -TotEng = -3270.2319 KinEng = 672.6366 Temp = 311.6791 -PotEng = -3942.8685 E_bond = 3.2775 E_angle = 0.3223 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.7678 -E_coul = 27076.6689 E_long = -31776.9049 Press = 485.4100 -Volume = 10736.5310 + 2 0.956994 5.41777e-06 + 2 104.52 0.000497943 +---------------- Step 340000 ----- CPU = 3234.4648 (sec) ---------------- +TotEng = -3298.4111 KinEng = 617.3770 Temp = 286.0735 +PotEng = -3915.7882 E_bond = 0.2042 E_angle = 2.3615 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.8125 +E_coul = 27073.7001 E_long = -31749.8665 Press = 378.7470 +Volume = 11016.7251 SHAKE stats (type/ave/delta) on step 345000 - 2 0.957021 8.80746e-06 - 2 104.52 0.00104002 ----------------- Step 345000 ----- CPU = 2532.3303 (sec) ---------------- -TotEng = -3304.7277 KinEng = 632.8570 Temp = 293.2464 -PotEng = -3937.5847 E_bond = 0.8845 E_angle = 2.2131 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.4694 -E_coul = 27108.3418 E_long = -31776.4934 Press = -498.4768 -Volume = 11087.6670 + 2 0.957008 9.11994e-06 + 2 104.52 0.000624699 +---------------- Step 345000 ----- CPU = 3282.8009 (sec) ---------------- +TotEng = -3333.8249 KinEng = 621.1502 Temp = 287.8218 +PotEng = -3954.9751 E_bond = 0.5810 E_angle = 1.1151 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.8840 +E_coul = 27000.5272 E_long = -31749.0823 Press = 1228.1792 +Volume = 10711.7871 SHAKE stats (type/ave/delta) on step 350000 - 2 0.956975 1.49341e-05 - 2 104.52 0.00155132 ----------------- Step 350000 ----- CPU = 2570.0266 (sec) ---------------- -TotEng = -3252.9598 KinEng = 651.2898 Temp = 301.7876 -PotEng = -3904.2496 E_bond = 0.2830 E_angle = 2.2411 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.6415 -E_coul = 27150.1203 E_long = -31778.5355 Press = -301.3296 -Volume = 11031.9060 + 2 0.957005 7.34847e-06 + 2 104.52 0.000751973 +---------------- Step 350000 ----- CPU = 3331.3320 (sec) ---------------- +TotEng = -3292.6960 KinEng = 642.0544 Temp = 297.5082 +PotEng = -3934.7504 E_bond = 0.6312 E_angle = 0.8597 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.5802 +E_coul = 27108.1131 E_long = -31750.9345 Press = -582.0475 +Volume = 11054.8495 SHAKE stats (type/ave/delta) on step 355000 - 2 0.957043 6.97551e-06 - 2 104.52 0.000551739 ----------------- Step 355000 ----- CPU = 2607.7827 (sec) ---------------- -TotEng = -3323.8817 KinEng = 656.7101 Temp = 304.2992 -PotEng = -3980.5917 E_bond = 0.6401 E_angle = 1.3639 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.0001 -E_coul = 27012.0514 E_long = -31771.6472 Press = 347.9441 -Volume = 11103.0861 + 2 0.957 6.92278e-06 + 2 104.52 0.000616718 +---------------- Step 355000 ----- CPU = 3378.1056 (sec) ---------------- +TotEng = -3270.0417 KinEng = 637.5996 Temp = 295.4440 +PotEng = -3907.6413 E_bond = 1.0201 E_angle = 1.9555 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.0794 +E_coul = 27117.0813 E_long = -31750.7776 Press = 142.2478 +Volume = 10912.8212 SHAKE stats (type/ave/delta) on step 360000 - 2 0.956999 5.73653e-06 - 2 104.52 0.000472637 ----------------- Step 360000 ----- CPU = 2646.1613 (sec) ---------------- -TotEng = -3298.7539 KinEng = 623.0917 Temp = 288.7215 -PotEng = -3921.8456 E_bond = 1.8480 E_angle = 1.1701 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.1138 -E_coul = 27138.0532 E_long = -31775.0308 Press = -472.5739 -Volume = 11056.9060 + 2 0.957039 6.96565e-06 + 2 104.52 0.000591875 +---------------- Step 360000 ----- CPU = 3424.7508 (sec) ---------------- +TotEng = -3399.5568 KinEng = 618.1774 Temp = 286.4443 +PotEng = -4017.7342 E_bond = 1.5462 E_angle = 1.4477 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.9659 +E_coul = 26928.4846 E_long = -31751.1786 Press = 772.5393 +Volume = 10909.4803 SHAKE stats (type/ave/delta) on step 365000 - 2 0.956965 6.8884e-06 - 2 104.52 0.000406525 ----------------- Step 365000 ----- CPU = 2684.1217 (sec) ---------------- -TotEng = -3299.5458 KinEng = 676.4581 Temp = 313.4498 -PotEng = -3976.0039 E_bond = 0.7169 E_angle = 1.7561 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.5019 -E_coul = 27126.8336 E_long = -31775.8125 Press = -1604.2683 -Volume = 11010.7589 + 2 0.957009 4.56603e-06 + 2 104.52 0.000433312 +---------------- Step 365000 ----- CPU = 3471.5987 (sec) ---------------- +TotEng = -3287.5736 KinEng = 674.6592 Temp = 312.6163 +PotEng = -3962.2328 E_bond = 0.9587 E_angle = 2.6947 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.0727 +E_coul = 27073.4764 E_long = -31752.4353 Press = -508.2948 +Volume = 11132.4568 SHAKE stats (type/ave/delta) on step 370000 - 2 0.957039 9.77418e-06 - 2 104.52 0.000927748 ----------------- Step 370000 ----- CPU = 2721.5286 (sec) ---------------- -TotEng = -3290.6238 KinEng = 650.9492 Temp = 301.6298 -PotEng = -3941.5730 E_bond = 2.2448 E_angle = 0.5916 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.7837 -E_coul = 27100.0235 E_long = -31776.2165 Press = -257.6965 -Volume = 11148.4585 + 2 0.956932 6.08915e-06 + 2 104.52 0.000433611 +---------------- Step 370000 ----- CPU = 3518.8150 (sec) ---------------- +TotEng = -3327.8885 KinEng = 642.7068 Temp = 297.8105 +PotEng = -3970.5953 E_bond = 0.4921 E_angle = 1.2832 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.2375 +E_coul = 27056.6075 E_long = -31752.2156 Press = -100.4839 +Volume = 10883.9428 SHAKE stats (type/ave/delta) on step 375000 - 2 0.957032 1.18656e-05 - 2 104.52 0.00147394 ----------------- Step 375000 ----- CPU = 2758.6414 (sec) ---------------- -TotEng = -3287.3976 KinEng = 642.4792 Temp = 297.7050 -PotEng = -3929.8768 E_bond = 0.6808 E_angle = 0.7799 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7859 -E_coul = 27100.7824 E_long = -31779.9058 Press = 1008.9703 -Volume = 10605.6906 + 2 0.957039 7.89585e-06 + 2 104.52 0.000652752 +---------------- Step 375000 ----- CPU = 3566.6993 (sec) ---------------- +TotEng = -3263.1497 KinEng = 650.4043 Temp = 301.3773 +PotEng = -3913.5540 E_bond = 2.9221 E_angle = 2.1629 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.5396 +E_coul = 27112.7688 E_long = -31748.9474 Press = -190.5868 +Volume = 10966.1699 SHAKE stats (type/ave/delta) on step 380000 - 2 0.957014 6.4878e-06 - 2 104.52 0.000412084 ----------------- Step 380000 ----- CPU = 2794.6307 (sec) ---------------- -TotEng = -3267.2309 KinEng = 639.3373 Temp = 296.2492 -PotEng = -3906.5682 E_bond = 0.8655 E_angle = 1.1247 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 659.2436 -E_coul = 27207.1060 E_long = -31774.9080 Press = -1297.7557 -Volume = 11135.0281 + 2 0.95696 6.12165e-06 + 2 104.52 0.000394455 +---------------- Step 380000 ----- CPU = 3612.6426 (sec) ---------------- +TotEng = -3324.8790 KinEng = 616.4880 Temp = 285.6615 +PotEng = -3941.3671 E_bond = 2.6669 E_angle = 0.9145 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.8742 +E_coul = 27031.2859 E_long = -31750.1086 Press = 776.5821 +Volume = 10838.4121 SHAKE stats (type/ave/delta) on step 385000 - 2 0.957004 7.8918e-06 - 2 104.52 0.000448306 ----------------- Step 385000 ----- CPU = 2829.8695 (sec) ---------------- -TotEng = -3342.4279 KinEng = 639.3234 Temp = 296.2427 -PotEng = -3981.7513 E_bond = 0.9079 E_angle = 0.5454 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.0072 -E_coul = 27042.8863 E_long = -31777.0982 Press = 158.5110 -Volume = 10880.3724 + 2 0.957001 7.0625e-06 + 2 104.52 0.000861248 +---------------- Step 385000 ----- CPU = 3657.8365 (sec) ---------------- +TotEng = -3278.1163 KinEng = 661.6048 Temp = 306.5672 +PotEng = -3939.7210 E_bond = 1.2135 E_angle = 1.5764 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1629 +E_coul = 27052.7951 E_long = -31747.4690 Press = -169.6840 +Volume = 11386.3478 SHAKE stats (type/ave/delta) on step 390000 - 2 0.957002 5.60313e-06 - 2 104.52 0.00045441 ----------------- Step 390000 ----- CPU = 2864.2934 (sec) ---------------- -TotEng = -3297.2538 KinEng = 658.1826 Temp = 304.9815 -PotEng = -3955.4363 E_bond = 1.7862 E_angle = 0.6204 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.0891 -E_coul = 27053.4117 E_long = -31780.3437 Press = 478.0824 -Volume = 10897.7722 + 2 0.957002 1.0713e-05 + 2 104.52 0.000683249 +---------------- Step 390000 ----- CPU = 3704.0165 (sec) ---------------- +TotEng = -3267.7720 KinEng = 626.2092 Temp = 290.1660 +PotEng = -3893.9812 E_bond = 1.8657 E_angle = 2.7700 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.3409 +E_coul = 27091.4602 E_long = -31750.4181 Press = 880.6337 +Volume = 10851.7573 SHAKE stats (type/ave/delta) on step 395000 - 2 0.956964 5.38602e-06 - 2 104.52 0.000389974 ----------------- Step 395000 ----- CPU = 2899.6666 (sec) ---------------- -TotEng = -3299.4213 KinEng = 636.5573 Temp = 294.9610 -PotEng = -3935.9786 E_bond = 1.0849 E_angle = 2.0630 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.0349 -E_coul = 27057.9583 E_long = -31777.1197 Press = 953.3048 -Volume = 11083.2772 + 2 0.956974 8.09384e-06 + 2 104.52 0.00056612 +---------------- Step 395000 ----- CPU = 3749.8850 (sec) ---------------- +TotEng = -3263.9410 KinEng = 656.1233 Temp = 304.0273 +PotEng = -3920.0643 E_bond = 1.1398 E_angle = 2.4527 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.7487 +E_coul = 27068.6027 E_long = -31749.0082 Press = 607.4166 +Volume = 11006.0441 SHAKE stats (type/ave/delta) on step 400000 - 2 0.956968 1.3756e-05 - 2 104.52 0.00105644 ----------------- Step 400000 ----- CPU = 2934.2315 (sec) ---------------- -TotEng = -3328.1222 KinEng = 642.5729 Temp = 297.7485 -PotEng = -3970.6951 E_bond = 1.1306 E_angle = 2.4257 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3961 -E_coul = 27054.0420 E_long = -31778.6895 Press = -141.1436 -Volume = 11029.0790 + 2 0.956955 1.24119e-05 + 2 104.52 0.00105207 +---------------- Step 400000 ----- CPU = 3794.9590 (sec) ---------------- +TotEng = -3318.4945 KinEng = 646.2975 Temp = 299.4743 +PotEng = -3964.7920 E_bond = 0.3614 E_angle = 1.2428 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.7450 +E_coul = 27056.7740 E_long = -31750.9152 Press = -408.1886 +Volume = 10914.7556 SHAKE stats (type/ave/delta) on step 405000 - 2 0.957036 4.41944e-06 - 2 104.52 0.000411915 ----------------- Step 405000 ----- CPU = 2971.3719 (sec) ---------------- -TotEng = -3309.5069 KinEng = 655.4583 Temp = 303.7192 -PotEng = -3964.9652 E_bond = 1.9126 E_angle = 1.6508 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.2424 -E_coul = 27028.0955 E_long = -31776.8665 Press = 654.7238 -Volume = 10870.9835 + 2 0.957002 8.08105e-06 + 2 104.52 0.000768119 +---------------- Step 405000 ----- CPU = 3842.8194 (sec) ---------------- +TotEng = -3293.6700 KinEng = 665.4986 Temp = 308.3715 +PotEng = -3959.1686 E_bond = 1.0975 E_angle = 1.1811 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4164 +E_coul = 27043.5475 E_long = -31748.4110 Press = -528.5450 +Volume = 11224.4591 SHAKE stats (type/ave/delta) on step 410000 - 2 0.95702 5.05465e-06 - 2 104.52 0.000384355 ----------------- Step 410000 ----- CPU = 3009.0093 (sec) ---------------- -TotEng = -3330.4710 KinEng = 609.6754 Temp = 282.5048 -PotEng = -3940.1464 E_bond = 1.4519 E_angle = 0.9523 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7299 -E_coul = 27119.0999 E_long = -31778.3804 Press = -307.4749 -Volume = 10750.5161 + 2 0.957008 2.37257e-05 + 2 104.52 0.00199547 +---------------- Step 410000 ----- CPU = 3890.8184 (sec) ---------------- +TotEng = -3310.9998 KinEng = 679.6436 Temp = 314.9259 +PotEng = -3990.6434 E_bond = 0.6358 E_angle = 0.2885 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.8299 +E_coul = 27019.1440 E_long = -31750.5415 Press = -387.4516 +Volume = 11199.8948 SHAKE stats (type/ave/delta) on step 415000 - 2 0.95696 7.8491e-06 - 2 104.52 0.000592476 ----------------- Step 415000 ----- CPU = 3046.8320 (sec) ---------------- -TotEng = -3259.5621 KinEng = 640.9262 Temp = 296.9854 -PotEng = -3900.4883 E_bond = 1.4981 E_angle = 2.9739 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.4854 -E_coul = 27140.5188 E_long = -31773.9645 Press = -139.9210 -Volume = 10977.8754 + 2 0.957036 5.54224e-06 + 2 104.52 0.000653227 +---------------- Step 415000 ----- CPU = 3938.1779 (sec) ---------------- +TotEng = -3239.4325 KinEng = 664.4673 Temp = 307.8936 +PotEng = -3903.8998 E_bond = 0.7249 E_angle = 1.9993 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.5357 +E_coul = 27099.6052 E_long = -31747.7649 Press = 471.8889 +Volume = 10921.0991 SHAKE stats (type/ave/delta) on step 420000 - 2 0.957006 8.93189e-06 - 2 104.52 0.00102219 ----------------- Step 420000 ----- CPU = 3084.3130 (sec) ---------------- -TotEng = -3354.7080 KinEng = 629.2145 Temp = 291.5586 -PotEng = -3983.9225 E_bond = 2.9988 E_angle = 1.3220 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.0248 -E_coul = 27095.7894 E_long = -31776.0575 Press = -821.8874 -Volume = 10827.2374 + 2 0.957047 8.2591e-06 + 2 104.52 0.000611352 +---------------- Step 420000 ----- CPU = 3985.6679 (sec) ---------------- +TotEng = -3306.7445 KinEng = 640.1817 Temp = 296.6405 +PotEng = -3946.9262 E_bond = 0.2179 E_angle = 0.9053 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.0904 +E_coul = 27023.5488 E_long = -31747.6886 Press = 543.6484 +Volume = 11052.8836 SHAKE stats (type/ave/delta) on step 425000 - 2 0.956964 1.07748e-05 - 2 104.52 0.000771481 ----------------- Step 425000 ----- CPU = 3121.2964 (sec) ---------------- -TotEng = -3305.1659 KinEng = 639.8734 Temp = 296.4976 -PotEng = -3945.0394 E_bond = 0.8888 E_angle = 0.6315 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.2337 -E_coul = 27050.6042 E_long = -31779.3974 Press = 475.6336 -Volume = 11265.9311 + 2 0.956983 5.91051e-06 + 2 104.52 0.000438515 +---------------- Step 425000 ----- CPU = 4033.3512 (sec) ---------------- +TotEng = -3226.3218 KinEng = 655.7716 Temp = 303.8643 +PotEng = -3882.0934 E_bond = 0.6854 E_angle = 2.1388 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.4523 +E_coul = 27194.1972 E_long = -31746.5673 Press = -875.1454 +Volume = 11021.6694 SHAKE stats (type/ave/delta) on step 430000 - 2 0.957008 6.99081e-06 - 2 104.52 0.00049968 ----------------- Step 430000 ----- CPU = 3158.5159 (sec) ---------------- -TotEng = -3307.5318 KinEng = 670.5150 Temp = 310.6960 -PotEng = -3978.0468 E_bond = 0.3888 E_angle = 1.4966 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.2639 -E_coul = 27046.9136 E_long = -31779.1097 Press = -309.4728 -Volume = 11131.1802 + 2 0.957017 6.27754e-06 + 2 104.52 0.000846217 +---------------- Step 430000 ----- CPU = 4081.6674 (sec) ---------------- +TotEng = -3317.0833 KinEng = 662.5613 Temp = 307.0105 +PotEng = -3979.6446 E_bond = 1.0053 E_angle = 3.4421 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.2793 +E_coul = 27011.2955 E_long = -31751.6668 Press = -31.5796 +Volume = 11045.6413 SHAKE stats (type/ave/delta) on step 435000 - 2 0.957028 4.67068e-06 - 2 104.52 0.000489348 ----------------- Step 435000 ----- CPU = 3196.5917 (sec) ---------------- -TotEng = -3296.4406 KinEng = 650.8458 Temp = 301.5819 -PotEng = -3947.2864 E_bond = 0.7807 E_angle = 0.8427 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.3138 -E_coul = 27146.4731 E_long = -31777.6967 Press = -1304.9263 -Volume = 10957.6204 + 2 0.956958 6.67084e-06 + 2 104.52 0.000420311 +---------------- Step 435000 ----- CPU = 4131.3089 (sec) ---------------- +TotEng = -3194.9213 KinEng = 669.1359 Temp = 310.0569 +PotEng = -3864.0571 E_bond = 1.4634 E_angle = 1.0099 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.0665 +E_coul = 27183.4780 E_long = -31750.0750 Press = 136.4888 +Volume = 11064.3028 SHAKE stats (type/ave/delta) on step 440000 - 2 0.957039 5.45828e-06 - 2 104.52 0.000409151 ----------------- Step 440000 ----- CPU = 3234.5898 (sec) ---------------- -TotEng = -3269.5811 KinEng = 677.6870 Temp = 314.0193 -PotEng = -3947.2681 E_bond = 1.2682 E_angle = 1.6130 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.1019 -E_coul = 27045.5418 E_long = -31775.7931 Press = 1214.3677 -Volume = 10783.7296 + 2 0.956941 6.82295e-06 + 2 104.52 0.0006663 +---------------- Step 440000 ----- CPU = 4180.1152 (sec) ---------------- +TotEng = -3297.8755 KinEng = 648.7666 Temp = 300.6184 +PotEng = -3946.6421 E_bond = 0.3222 E_angle = 2.5476 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.0648 +E_coul = 27070.7696 E_long = -31750.3463 Press = 173.7186 +Volume = 10899.0980 SHAKE stats (type/ave/delta) on step 445000 - 2 0.956916 9.64165e-06 - 2 104.52 0.000734914 ----------------- Step 445000 ----- CPU = 3272.3604 (sec) ---------------- -TotEng = -3359.3322 KinEng = 655.8237 Temp = 303.8885 -PotEng = -4015.1559 E_bond = 1.0058 E_angle = 2.0350 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.3614 -E_coul = 26963.0463 E_long = -31776.6043 Press = 997.1587 -Volume = 10803.1905 + 2 0.957072 1.34671e-05 + 2 104.52 0.00114004 +---------------- Step 445000 ----- CPU = 4228.3470 (sec) ---------------- +TotEng = -3319.3102 KinEng = 635.0564 Temp = 294.2656 +PotEng = -3954.3666 E_bond = 3.7101 E_angle = 3.1160 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9784 +E_coul = 27042.6198 E_long = -31750.7910 Press = -185.7558 +Volume = 10903.3423 SHAKE stats (type/ave/delta) on step 450000 - 2 0.95702 7.86705e-06 - 2 104.52 0.000663044 ----------------- Step 450000 ----- CPU = 3310.0267 (sec) ---------------- -TotEng = -3316.1270 KinEng = 657.5821 Temp = 304.7033 -PotEng = -3973.7091 E_bond = 0.5523 E_angle = 1.7144 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4971 -E_coul = 27059.3470 E_long = -31776.8198 Press = -167.6652 -Volume = 11033.8865 + 2 0.957022 5.283e-06 + 2 104.52 0.000468379 +---------------- Step 450000 ----- CPU = 4276.0274 (sec) ---------------- +TotEng = -3236.9376 KinEng = 684.7570 Temp = 317.2953 +PotEng = -3921.6946 E_bond = 1.7776 E_angle = 1.5874 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.0312 +E_coul = 27122.3718 E_long = -31747.4626 Press = -371.6691 +Volume = 10911.9193 SHAKE stats (type/ave/delta) on step 455000 - 2 0.957024 4.36343e-06 - 2 104.52 0.0003773 ----------------- Step 455000 ----- CPU = 3347.1613 (sec) ---------------- -TotEng = -3201.5447 KinEng = 634.9179 Temp = 294.2014 -PotEng = -3836.4626 E_bond = 1.4663 E_angle = 1.2946 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.3145 -E_coul = 27251.6120 E_long = -31780.1500 Press = 12.2464 -Volume = 11034.4722 + 2 0.957055 5.28283e-06 + 2 104.52 0.0004663 +---------------- Step 455000 ----- CPU = 4324.2418 (sec) ---------------- +TotEng = -3247.3522 KinEng = 658.5552 Temp = 305.1542 +PotEng = -3905.9073 E_bond = 0.9251 E_angle = 1.1303 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.3776 +E_coul = 27048.6841 E_long = -31748.0245 Press = 1266.7667 +Volume = 10981.7733 SHAKE stats (type/ave/delta) on step 460000 - 2 0.956977 5.68004e-06 - 2 104.52 0.000448323 ----------------- Step 460000 ----- CPU = 3384.3691 (sec) ---------------- -TotEng = -3258.4977 KinEng = 645.4592 Temp = 299.0859 -PotEng = -3903.9569 E_bond = 1.1014 E_angle = 1.9819 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.2808 -E_coul = 27111.6198 E_long = -31774.9408 Press = 628.6199 -Volume = 11031.6703 + 2 0.957063 4.46837e-06 + 2 104.52 0.000399148 +---------------- Step 460000 ----- CPU = 4372.1699 (sec) ---------------- +TotEng = -3286.0664 KinEng = 653.2839 Temp = 302.7116 +PotEng = -3939.3502 E_bond = 0.7958 E_angle = 1.3654 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.0866 +E_coul = 27111.5358 E_long = -31749.1338 Press = -857.3865 +Volume = 11100.5829 SHAKE stats (type/ave/delta) on step 465000 - 2 0.957033 5.24212e-06 - 2 104.52 0.000415234 ----------------- Step 465000 ----- CPU = 3421.1586 (sec) ---------------- -TotEng = -3318.0865 KinEng = 640.5843 Temp = 296.8270 -PotEng = -3958.6709 E_bond = 0.8966 E_angle = 1.4945 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.1973 -E_coul = 27083.4593 E_long = -31777.7185 Press = -549.9720 -Volume = 11069.8739 + 2 0.956986 4.37291e-06 + 2 104.52 0.000473375 +---------------- Step 465000 ----- CPU = 4420.1950 (sec) ---------------- +TotEng = -3281.0027 KinEng = 629.1479 Temp = 291.5277 +PotEng = -3910.1506 E_bond = 0.9247 E_angle = 2.5504 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.6284 +E_coul = 27090.6612 E_long = -31748.9152 Press = 527.8831 +Volume = 10864.5328 SHAKE stats (type/ave/delta) on step 470000 - 2 0.957 8.09648e-06 - 2 104.52 0.00067897 ----------------- Step 470000 ----- CPU = 3458.4234 (sec) ---------------- -TotEng = -3324.3865 KinEng = 626.1704 Temp = 290.1481 -PotEng = -3950.5569 E_bond = 1.1808 E_angle = 0.5845 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.2258 -E_coul = 27068.7357 E_long = -31778.2838 Press = 135.6608 -Volume = 11156.1978 + 2 0.957016 4.82846e-06 + 2 104.52 0.000379469 +---------------- Step 470000 ----- CPU = 4467.7495 (sec) ---------------- +TotEng = -3256.5514 KinEng = 665.3249 Temp = 308.2911 +PotEng = -3921.8764 E_bond = 0.6730 E_angle = 1.0311 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.9754 +E_coul = 27039.6767 E_long = -31750.2326 Press = 1968.1166 +Volume = 10664.8089 SHAKE stats (type/ave/delta) on step 475000 - 2 0.956995 8.39775e-06 - 2 104.52 0.000802938 ----------------- Step 475000 ----- CPU = 3495.6461 (sec) ---------------- -TotEng = -3325.8743 KinEng = 635.9762 Temp = 294.6918 -PotEng = -3961.8506 E_bond = 2.4429 E_angle = 0.9318 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.9490 -E_coul = 27039.2470 E_long = -31775.4213 Press = 963.1135 -Volume = 10811.2579 + 2 0.956954 6.39101e-06 + 2 104.52 0.00048447 +---------------- Step 475000 ----- CPU = 4515.9864 (sec) ---------------- +TotEng = -3315.3128 KinEng = 656.7892 Temp = 304.3359 +PotEng = -3972.1020 E_bond = 0.6097 E_angle = 2.6674 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.7382 +E_coul = 27017.5828 E_long = -31749.7001 Press = 57.8485 +Volume = 11059.1161 SHAKE stats (type/ave/delta) on step 480000 - 2 0.957044 4.89953e-06 - 2 104.52 0.000427912 ----------------- Step 480000 ----- CPU = 3533.4261 (sec) ---------------- -TotEng = -3252.7162 KinEng = 608.6825 Temp = 282.0447 -PotEng = -3861.3987 E_bond = 0.4347 E_angle = 1.4594 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 640.1548 -E_coul = 27275.3495 E_long = -31778.7971 Press = -1293.1779 -Volume = 11055.9406 + 2 0.957012 6.67e-06 + 2 104.52 0.000743037 +---------------- Step 480000 ----- CPU = 4564.7473 (sec) ---------------- +TotEng = -3312.2122 KinEng = 627.5186 Temp = 290.7728 +PotEng = -3939.7308 E_bond = 0.7224 E_angle = 1.3956 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.1565 +E_coul = 27072.9062 E_long = -31748.9115 Press = 208.7939 +Volume = 10814.2904 SHAKE stats (type/ave/delta) on step 485000 - 2 0.957016 4.99949e-06 - 2 104.52 0.000380877 ----------------- Step 485000 ----- CPU = 3571.0970 (sec) ---------------- -TotEng = -3278.9629 KinEng = 626.1134 Temp = 290.1217 -PotEng = -3905.0764 E_bond = 1.2847 E_angle = 2.3435 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.7267 -E_coul = 27117.5626 E_long = -31777.9938 Press = 1060.0843 -Volume = 10813.7287 + 2 0.956974 5.04947e-06 + 2 104.52 0.00042508 +---------------- Step 485000 ----- CPU = 4612.7890 (sec) ---------------- +TotEng = -3291.1653 KinEng = 634.7769 Temp = 294.1360 +PotEng = -3925.9422 E_bond = 1.2151 E_angle = 0.7048 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7067 +E_coul = 27067.2415 E_long = -31749.8104 Press = 340.8501 +Volume = 11213.1833 SHAKE stats (type/ave/delta) on step 490000 - 2 0.956947 8.94659e-06 - 2 104.52 0.00093625 ----------------- Step 490000 ----- CPU = 3608.1252 (sec) ---------------- -TotEng = -3304.2179 KinEng = 680.2266 Temp = 315.1960 -PotEng = -3984.4445 E_bond = 1.3872 E_angle = 1.3080 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.8073 -E_coul = 27037.9740 E_long = -31776.9210 Press = -255.9185 -Volume = 11146.5453 + 2 0.956956 5.44394e-06 + 2 104.52 0.000414523 +---------------- Step 490000 ----- CPU = 4661.8281 (sec) ---------------- +TotEng = -3261.5866 KinEng = 661.1601 Temp = 306.3612 +PotEng = -3922.7467 E_bond = 1.7023 E_angle = 1.1184 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.7942 +E_coul = 27116.7521 E_long = -31752.1136 Press = -592.6873 +Volume = 11195.5288 SHAKE stats (type/ave/delta) on step 495000 - 2 0.957093 1.26486e-05 - 2 104.52 0.000933146 ----------------- Step 495000 ----- CPU = 3646.0939 (sec) ---------------- -TotEng = -3235.7721 KinEng = 671.0517 Temp = 310.9447 -PotEng = -3906.8239 E_bond = 0.5294 E_angle = 2.8256 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.2655 -E_coul = 27180.9387 E_long = -31776.3830 Press = -1103.3463 -Volume = 11322.6055 + 2 0.957025 4.55794e-06 + 2 104.52 0.000416897 +---------------- Step 495000 ----- CPU = 4710.9731 (sec) ---------------- +TotEng = -3338.7241 KinEng = 623.0745 Temp = 288.7135 +PotEng = -3961.7986 E_bond = 1.1768 E_angle = 0.7073 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.7901 +E_coul = 27045.3321 E_long = -31748.8049 Press = -529.7957 +Volume = 11250.8097 SHAKE stats (type/ave/delta) on step 500000 - 2 0.957062 1.24177e-05 - 2 104.52 0.00107244 ----------------- Step 500000 ----- CPU = 3682.6269 (sec) ---------------- -TotEng = -3268.9364 KinEng = 657.2054 Temp = 304.5287 -PotEng = -3926.1418 E_bond = 0.7889 E_angle = 0.4327 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.8943 -E_coul = 27138.3269 E_long = -31778.5847 Press = -39.6130 -Volume = 10716.8594 + 2 0.956994 6.5933e-06 + 2 104.52 0.000545463 +---------------- Step 500000 ----- CPU = 4758.6210 (sec) ---------------- +TotEng = -3328.1159 KinEng = 646.7981 Temp = 299.7063 +PotEng = -3974.9139 E_bond = 0.4740 E_angle = 1.4458 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.9178 +E_coul = 27031.1751 E_long = -31749.9267 Press = 171.7181 +Volume = 10863.6002 SHAKE stats (type/ave/delta) on step 505000 - 2 0.956977 1.09362e-05 - 2 104.52 0.000957579 ----------------- Step 505000 ----- CPU = 3717.5983 (sec) ---------------- -TotEng = -3264.4722 KinEng = 659.2367 Temp = 305.4699 -PotEng = -3923.7089 E_bond = 1.9196 E_angle = 1.7811 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.6545 -E_coul = 27147.6129 E_long = -31778.6771 Press = -422.1476 -Volume = 11002.9383 + 2 0.956948 5.08354e-06 + 2 104.52 0.000541127 +---------------- Step 505000 ----- CPU = 4804.9009 (sec) ---------------- +TotEng = -3242.4815 KinEng = 653.0142 Temp = 302.5867 +PotEng = -3895.4957 E_bond = 0.3064 E_angle = 1.0084 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.3506 +E_coul = 27131.2086 E_long = -31749.3697 Press = -24.4129 +Volume = 10967.4622 SHAKE stats (type/ave/delta) on step 510000 - 2 0.956963 6.62101e-06 - 2 104.52 0.000532137 ----------------- Step 510000 ----- CPU = 3752.8845 (sec) ---------------- -TotEng = -3259.5633 KinEng = 641.7578 Temp = 297.3708 -PotEng = -3901.3211 E_bond = 0.9901 E_angle = 1.2055 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3213 -E_coul = 27144.1664 E_long = -31777.0045 Press = 231.8806 -Volume = 11054.7202 + 2 0.957029 4.07198e-06 + 2 104.52 0.000382323 +---------------- Step 510000 ----- CPU = 4851.4860 (sec) ---------------- +TotEng = -3261.6895 KinEng = 656.5204 Temp = 304.2113 +PotEng = -3918.2099 E_bond = 1.0238 E_angle = 1.2664 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.1698 +E_coul = 27138.1173 E_long = -31745.7871 Press = -764.9516 +Volume = 11014.0383 SHAKE stats (type/ave/delta) on step 515000 - 2 0.957011 8.73392e-06 - 2 104.52 0.000960412 ----------------- Step 515000 ----- CPU = 3788.3813 (sec) ---------------- -TotEng = -3307.4944 KinEng = 608.9289 Temp = 282.1589 -PotEng = -3916.4233 E_bond = 0.9491 E_angle = 2.7393 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.2757 -E_coul = 27134.9119 E_long = -31780.2993 Press = 178.1034 -Volume = 10840.7552 + 2 0.957007 4.48952e-06 + 2 104.52 0.00042282 +---------------- Step 515000 ----- CPU = 4897.6119 (sec) ---------------- +TotEng = -3255.5583 KinEng = 652.5972 Temp = 302.3934 +PotEng = -3908.1554 E_bond = 1.6599 E_angle = 2.1497 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.0280 +E_coul = 27135.3323 E_long = -31747.3252 Press = -21.7797 +Volume = 10918.5667 SHAKE stats (type/ave/delta) on step 520000 - 2 0.956997 7.09885e-06 - 2 104.52 0.000592095 ----------------- Step 520000 ----- CPU = 3824.6243 (sec) ---------------- -TotEng = -3279.2242 KinEng = 631.6706 Temp = 292.6967 -PotEng = -3910.8948 E_bond = 0.6406 E_angle = 1.4059 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.9659 -E_coul = 27115.3864 E_long = -31777.2936 Press = 612.5165 -Volume = 10988.2696 + 2 0.956996 1.54853e-05 + 2 104.52 0.00125989 +---------------- Step 520000 ----- CPU = 4945.0792 (sec) ---------------- +TotEng = -3271.2066 KinEng = 640.3966 Temp = 296.7400 +PotEng = -3911.6032 E_bond = 0.3958 E_angle = 0.8193 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.8707 +E_coul = 27081.4766 E_long = -31751.1656 Press = 440.9966 +Volume = 11163.8456 SHAKE stats (type/ave/delta) on step 525000 - 2 0.956976 7.41644e-06 - 2 104.52 0.000703384 ----------------- Step 525000 ----- CPU = 3860.7296 (sec) ---------------- -TotEng = -3357.4958 KinEng = 626.1393 Temp = 290.1337 -PotEng = -3983.6351 E_bond = 1.1350 E_angle = 3.0764 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.2467 -E_coul = 27004.8124 E_long = -31780.9056 Press = 105.0156 -Volume = 11235.9533 + 2 0.956963 5.4177e-06 + 2 104.52 0.000526088 +---------------- Step 525000 ----- CPU = 4990.6592 (sec) ---------------- +TotEng = -3294.8084 KinEng = 668.3285 Temp = 309.6828 +PotEng = -3963.1370 E_bond = 1.1447 E_angle = 0.7466 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7038 +E_coul = 27049.4765 E_long = -31749.2085 Press = -59.4849 +Volume = 11150.4172 SHAKE stats (type/ave/delta) on step 530000 - 2 0.95694 7.93101e-06 - 2 104.52 0.000517203 ----------------- Step 530000 ----- CPU = 3897.1218 (sec) ---------------- -TotEng = -3273.8690 KinEng = 666.9711 Temp = 309.0538 -PotEng = -3940.8401 E_bond = 0.5769 E_angle = 1.4097 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.4453 -E_coul = 27060.8250 E_long = -31776.0969 Press = 247.5029 -Volume = 11121.0438 + 2 0.956962 4.82127e-06 + 2 104.52 0.000435985 +---------------- Step 530000 ----- CPU = 5039.0634 (sec) ---------------- +TotEng = -3295.3287 KinEng = 661.5254 Temp = 306.5305 +PotEng = -3956.8541 E_bond = 0.9848 E_angle = 1.2440 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9764 +E_coul = 27040.3802 E_long = -31750.4395 Press = 296.2236 +Volume = 10961.8362 SHAKE stats (type/ave/delta) on step 535000 - 2 0.956976 5.27344e-06 - 2 104.52 0.000451527 ----------------- Step 535000 ----- CPU = 3933.8387 (sec) ---------------- -TotEng = -3276.9474 KinEng = 629.2793 Temp = 291.5886 -PotEng = -3906.2268 E_bond = 1.0155 E_angle = 1.0152 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.0716 -E_coul = 27116.6610 E_long = -31778.9901 Press = 346.0356 -Volume = 11163.8872 + 2 0.957033 4.45467e-06 + 2 104.52 0.000375637 +---------------- Step 535000 ----- CPU = 5087.0494 (sec) ---------------- +TotEng = -3332.5466 KinEng = 642.1948 Temp = 297.5733 +PotEng = -3974.7414 E_bond = 1.3968 E_angle = 0.5531 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4308 +E_coul = 27013.5898 E_long = -31749.7119 Press = 323.7833 +Volume = 10985.1852 SHAKE stats (type/ave/delta) on step 540000 - 2 0.956979 9.0361e-06 - 2 104.52 0.000631159 ----------------- Step 540000 ----- CPU = 3971.1315 (sec) ---------------- -TotEng = -3381.6107 KinEng = 605.7621 Temp = 280.6915 -PotEng = -3987.3728 E_bond = 0.4182 E_angle = 0.9332 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.2299 -E_coul = 27010.4665 E_long = -31777.4205 Press = -50.1739 -Volume = 11216.2659 + 2 0.956941 7.87711e-06 + 2 104.52 0.00039362 +---------------- Step 540000 ----- CPU = 5135.3402 (sec) ---------------- +TotEng = -3307.3608 KinEng = 632.3022 Temp = 292.9893 +PotEng = -3939.6630 E_bond = 1.5984 E_angle = 1.5483 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.5978 +E_coul = 27042.1351 E_long = -31750.5426 Press = 598.2250 +Volume = 10872.0880 SHAKE stats (type/ave/delta) on step 545000 - 2 0.957062 5.9149e-06 - 2 104.52 0.000615961 ----------------- Step 545000 ----- CPU = 4008.4838 (sec) ---------------- -TotEng = -3302.3329 KinEng = 609.1460 Temp = 282.2595 -PotEng = -3911.4789 E_bond = 0.4869 E_angle = 1.5813 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1583 -E_coul = 27128.5974 E_long = -31777.3028 Press = 164.3685 -Volume = 10974.6853 + 2 0.957042 9.05998e-06 + 2 104.52 0.000628185 +---------------- Step 545000 ----- CPU = 5183.7197 (sec) ---------------- +TotEng = -3252.3869 KinEng = 626.8912 Temp = 290.4820 +PotEng = -3879.2780 E_bond = 1.3996 E_angle = 3.1458 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.0878 +E_coul = 27168.0830 E_long = -31748.9941 Press = -391.6282 +Volume = 11014.1164 SHAKE stats (type/ave/delta) on step 550000 - 2 0.956961 5.85165e-06 - 2 104.52 0.000364974 ----------------- Step 550000 ----- CPU = 4045.1781 (sec) ---------------- -TotEng = -3352.0631 KinEng = 663.5348 Temp = 307.4616 -PotEng = -4015.5979 E_bond = 0.1891 E_angle = 2.9474 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.6251 -E_coul = 26946.1205 E_long = -31776.4800 Press = 539.7075 -Volume = 11168.4498 + 2 0.95696 5.87467e-06 + 2 104.52 0.0006609 +---------------- Step 550000 ----- CPU = 5231.3753 (sec) ---------------- +TotEng = -3320.7075 KinEng = 671.5448 Temp = 311.1732 +PotEng = -3992.2523 E_bond = 0.9895 E_angle = 0.5892 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.8821 +E_coul = 26961.3884 E_long = -31749.1014 Press = 567.0981 +Volume = 10976.1713 SHAKE stats (type/ave/delta) on step 555000 - 2 0.957052 4.57102e-06 - 2 104.52 0.000440028 ----------------- Step 555000 ----- CPU = 4082.0558 (sec) ---------------- -TotEng = -3217.3544 KinEng = 660.0149 Temp = 305.8306 -PotEng = -3877.3693 E_bond = 0.3121 E_angle = 0.9697 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.1819 -E_coul = 27213.1930 E_long = -31777.0260 Press = -545.9575 -Volume = 11037.3899 + 2 0.957026 1.26159e-05 + 2 104.52 0.00061707 +---------------- Step 555000 ----- CPU = 5278.6789 (sec) ---------------- +TotEng = -3336.5208 KinEng = 628.2445 Temp = 291.1091 +PotEng = -3964.7654 E_bond = 2.4558 E_angle = 1.2427 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.9149 +E_coul = 27056.9701 E_long = -31750.3489 Press = -795.7777 +Volume = 11239.0943 SHAKE stats (type/ave/delta) on step 560000 - 2 0.957007 1.0451e-05 - 2 104.52 0.00102076 ----------------- Step 560000 ----- CPU = 4118.8531 (sec) ---------------- -TotEng = -3273.9656 KinEng = 654.1319 Temp = 303.1045 -PotEng = -3928.0975 E_bond = 0.2761 E_angle = 2.2943 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.5201 -E_coul = 27119.7867 E_long = -31778.9747 Press = 103.0980 -Volume = 10971.0235 + 2 0.957009 5.73377e-06 + 2 104.52 0.000360196 +---------------- Step 560000 ----- CPU = 5324.9710 (sec) ---------------- +TotEng = -3326.4820 KinEng = 628.0889 Temp = 291.0370 +PotEng = -3954.5709 E_bond = 2.9181 E_angle = 3.6827 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7766 +E_coul = 27022.9963 E_long = -31751.9446 Press = 435.3348 +Volume = 11018.2627 SHAKE stats (type/ave/delta) on step 565000 - 2 0.956991 9.23396e-06 - 2 104.52 0.000635244 ----------------- Step 565000 ----- CPU = 4155.7204 (sec) ---------------- -TotEng = -3299.7719 KinEng = 664.8221 Temp = 308.0581 -PotEng = -3964.5940 E_bond = 0.1481 E_angle = 1.6333 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6555 -E_coul = 27078.8166 E_long = -31776.8475 Press = -398.5163 -Volume = 11110.6762 + 2 0.956986 5.048e-06 + 2 104.52 0.000400799 +---------------- Step 565000 ----- CPU = 5371.7435 (sec) ---------------- +TotEng = -3284.5110 KinEng = 652.2358 Temp = 302.2260 +PotEng = -3936.7468 E_bond = 4.6403 E_angle = 1.1169 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.6594 +E_coul = 27056.9834 E_long = -31748.1468 Press = -196.2097 +Volume = 11043.2273 SHAKE stats (type/ave/delta) on step 570000 - 2 0.956987 1.63828e-05 - 2 104.52 0.00106953 ----------------- Step 570000 ----- CPU = 4192.0398 (sec) ---------------- -TotEng = -3277.2472 KinEng = 649.8261 Temp = 301.1094 -PotEng = -3927.0733 E_bond = 0.4562 E_angle = 1.4327 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.5884 -E_coul = 27097.9039 E_long = -31779.4545 Press = 294.8722 -Volume = 11019.8080 + 2 0.957062 1.93364e-05 + 2 104.52 0.00121697 +---------------- Step 570000 ----- CPU = 5419.2566 (sec) ---------------- +TotEng = -3281.1660 KinEng = 637.6639 Temp = 295.4738 +PotEng = -3918.8299 E_bond = 3.7143 E_angle = 1.9663 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.1546 +E_coul = 27138.2472 E_long = -31750.9122 Press = -921.3344 +Volume = 10933.4810 SHAKE stats (type/ave/delta) on step 575000 - 2 0.95703 5.77389e-06 - 2 104.52 0.000622174 ----------------- Step 575000 ----- CPU = 4228.7816 (sec) ---------------- -TotEng = -3327.4832 KinEng = 642.6152 Temp = 297.7681 -PotEng = -3970.0984 E_bond = 0.4094 E_angle = 0.5276 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.2347 -E_coul = 27050.5361 E_long = -31776.8062 Press = -227.4015 -Volume = 11230.5644 + 2 0.957046 6.60509e-06 + 2 104.52 0.000516852 +---------------- Step 575000 ----- CPU = 5467.8396 (sec) ---------------- +TotEng = -3352.9223 KinEng = 639.1579 Temp = 296.1661 +PotEng = -3992.0802 E_bond = 0.6222 E_angle = 2.8987 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.6204 +E_coul = 26990.4647 E_long = -31748.6862 Press = 343.7781 +Volume = 10884.5343 SHAKE stats (type/ave/delta) on step 580000 - 2 0.957047 1.4947e-05 - 2 104.52 0.00103451 ----------------- Step 580000 ----- CPU = 4265.9506 (sec) ---------------- -TotEng = -3292.9823 KinEng = 641.4654 Temp = 297.2353 -PotEng = -3934.4477 E_bond = 0.1918 E_angle = 0.7264 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.1037 -E_coul = 27142.5430 E_long = -31777.0126 Press = -734.8808 -Volume = 10898.0431 + 2 0.956986 6.48001e-06 + 2 104.52 0.000578203 +---------------- Step 580000 ----- CPU = 5514.9743 (sec) ---------------- +TotEng = -3339.5399 KinEng = 642.7861 Temp = 297.8472 +PotEng = -3982.3260 E_bond = 0.4054 E_angle = 0.6648 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0365 +E_coul = 27031.6479 E_long = -31753.0806 Press = -417.9428 +Volume = 11140.2745 SHAKE stats (type/ave/delta) on step 585000 - 2 0.957006 9.00994e-06 - 2 104.52 0.000786951 ----------------- Step 585000 ----- CPU = 4303.6258 (sec) ---------------- -TotEng = -3299.2852 KinEng = 622.5877 Temp = 288.4879 -PotEng = -3921.8728 E_bond = 0.5280 E_angle = 0.4678 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.1963 -E_coul = 27097.4508 E_long = -31774.5157 Press = 519.3428 -Volume = 10935.8044 + 2 0.956974 5.93458e-06 + 2 104.52 0.000391176 +---------------- Step 585000 ----- CPU = 5562.3083 (sec) ---------------- +TotEng = -3300.5481 KinEng = 680.0209 Temp = 315.1007 +PotEng = -3980.5690 E_bond = 2.3842 E_angle = 1.6977 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 828.6799 +E_coul = 26935.8431 E_long = -31749.1739 Press = 1907.4774 +Volume = 10853.4544 SHAKE stats (type/ave/delta) on step 590000 - 2 0.957001 5.53344e-06 - 2 104.52 0.000397291 ----------------- Step 590000 ----- CPU = 4340.3742 (sec) ---------------- -TotEng = -3298.0140 KinEng = 667.1446 Temp = 309.1342 -PotEng = -3965.1586 E_bond = 0.4524 E_angle = 0.9697 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.5953 -E_coul = 27084.0292 E_long = -31777.2053 Press = -46.4441 -Volume = 10769.1163 + 2 0.957028 1.1851e-05 + 2 104.52 0.00083052 +---------------- Step 590000 ----- CPU = 5609.9068 (sec) ---------------- +TotEng = -3247.0646 KinEng = 679.6556 Temp = 314.9315 +PotEng = -3926.7202 E_bond = 2.7698 E_angle = 2.4905 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4707 +E_coul = 27072.9686 E_long = -31748.4199 Press = 410.2955 +Volume = 10877.6054 SHAKE stats (type/ave/delta) on step 595000 - 2 0.956999 1.10933e-05 - 2 104.52 0.00105964 ----------------- Step 595000 ----- CPU = 4376.5133 (sec) ---------------- -TotEng = -3243.3524 KinEng = 650.9186 Temp = 301.6156 -PotEng = -3894.2710 E_bond = 0.5048 E_angle = 1.2958 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.5906 -E_coul = 27165.0450 E_long = -31777.7072 Press = -121.5346 -Volume = 11107.7529 + 2 0.956977 7.45097e-06 + 2 104.52 0.00061345 +---------------- Step 595000 ----- CPU = 5658.5206 (sec) ---------------- +TotEng = -3262.8722 KinEng = 638.5219 Temp = 295.8714 +PotEng = -3901.3941 E_bond = 3.4213 E_angle = 0.4181 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.5210 +E_coul = 27164.6424 E_long = -31745.3970 Press = -1228.3054 +Volume = 11176.9500 SHAKE stats (type/ave/delta) on step 600000 - 2 0.95698 8.58552e-06 - 2 104.52 0.000748038 ----------------- Step 600000 ----- CPU = 4413.8712 (sec) ---------------- -TotEng = -3283.4465 KinEng = 668.3909 Temp = 309.7117 -PotEng = -3951.8374 E_bond = 0.1603 E_angle = 1.3910 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.2065 -E_coul = 27098.4273 E_long = -31777.0226 Press = -422.1745 -Volume = 10990.1297 + 2 0.956995 8.06339e-06 + 2 104.52 0.000782067 +---------------- Step 600000 ----- CPU = 5706.7470 (sec) ---------------- +TotEng = -3345.9019 KinEng = 653.5553 Temp = 302.8374 +PotEng = -3999.4573 E_bond = 2.2786 E_angle = 0.4265 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.1443 +E_coul = 27007.7626 E_long = -31750.0692 Press = -390.3940 +Volume = 10889.4741 SHAKE stats (type/ave/delta) on step 605000 - 2 0.956963 6.42312e-06 - 2 104.52 0.000413565 ----------------- Step 605000 ----- CPU = 4450.7983 (sec) ---------------- -TotEng = -3249.5250 KinEng = 664.8027 Temp = 308.0491 -PotEng = -3914.3277 E_bond = 0.7104 E_angle = 1.2114 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.2872 -E_coul = 27126.0017 E_long = -31777.5384 Press = 481.3550 -Volume = 10991.3607 + 2 0.956998 5.54111e-06 + 2 104.52 0.000437896 +---------------- Step 605000 ----- CPU = 5755.1336 (sec) ---------------- +TotEng = -3317.0028 KinEng = 641.0167 Temp = 297.0274 +PotEng = -3958.0195 E_bond = 2.5722 E_angle = 1.0699 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.4619 +E_coul = 27080.5445 E_long = -31748.6679 Press = -876.0252 +Volume = 10914.5810 SHAKE stats (type/ave/delta) on step 610000 - 2 0.957032 9.7537e-06 - 2 104.52 0.000902031 ----------------- Step 610000 ----- CPU = 4487.4293 (sec) ---------------- -TotEng = -3353.1608 KinEng = 653.3310 Temp = 302.7335 -PotEng = -4006.4918 E_bond = 0.7112 E_angle = 0.5059 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.1311 -E_coul = 27063.7876 E_long = -31779.6275 Press = -828.1178 -Volume = 10829.0849 + 2 0.957003 5.34219e-06 + 2 104.52 0.000485888 +---------------- Step 610000 ----- CPU = 5802.7646 (sec) ---------------- +TotEng = -3278.3641 KinEng = 630.3448 Temp = 292.0824 +PotEng = -3908.7089 E_bond = 1.5767 E_angle = 2.5743 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.7695 +E_coul = 27141.6382 E_long = -31751.2677 Press = -859.5942 +Volume = 11117.7739 SHAKE stats (type/ave/delta) on step 615000 - 2 0.95703 9.3586e-06 - 2 104.52 0.000751259 ----------------- Step 615000 ----- CPU = 4524.7907 (sec) ---------------- -TotEng = -3360.5294 KinEng = 650.9772 Temp = 301.6428 -PotEng = -4011.5065 E_bond = 0.7776 E_angle = 2.1529 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.8884 -E_coul = 26975.2658 E_long = -31776.5912 Press = -6.4719 -Volume = 11204.1921 + 2 0.957041 5.66356e-06 + 2 104.52 0.000408259 +---------------- Step 615000 ----- CPU = 5851.0255 (sec) ---------------- +TotEng = -3304.6527 KinEng = 644.8867 Temp = 298.8206 +PotEng = -3949.5394 E_bond = 1.5755 E_angle = 1.1720 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.5784 +E_coul = 27038.8867 E_long = -31747.7520 Press = 253.2629 +Volume = 10986.4968 SHAKE stats (type/ave/delta) on step 620000 - 2 0.957009 7.3442e-06 - 2 104.52 0.000701127 ----------------- Step 620000 ----- CPU = 4561.1898 (sec) ---------------- -TotEng = -3261.2674 KinEng = 628.8139 Temp = 291.3730 -PotEng = -3890.0812 E_bond = 0.1417 E_angle = 2.1483 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.1099 -E_coul = 27162.6278 E_long = -31779.1090 Press = 221.5975 -Volume = 10871.2164 + 2 0.957 4.68698e-06 + 2 104.52 0.000384304 +---------------- Step 620000 ----- CPU = 5899.6494 (sec) ---------------- +TotEng = -3352.8673 KinEng = 610.3242 Temp = 282.8054 +PotEng = -3963.1916 E_bond = 0.1649 E_angle = 0.9503 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.7861 +E_coul = 27084.2565 E_long = -31747.3493 Press = -1113.4733 +Volume = 10923.5014 SHAKE stats (type/ave/delta) on step 625000 - 2 0.956978 4.48045e-06 - 2 104.52 0.000404675 ----------------- Step 625000 ----- CPU = 4597.7336 (sec) ---------------- -TotEng = -3302.0946 KinEng = 641.4837 Temp = 297.2438 -PotEng = -3943.5783 E_bond = 0.5827 E_angle = 0.8618 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.0410 -E_coul = 27095.5014 E_long = -31777.5652 Press = -259.4467 -Volume = 11087.8268 + 2 0.957027 5.01287e-06 + 2 104.52 0.000399619 +---------------- Step 625000 ----- CPU = 5947.5388 (sec) ---------------- +TotEng = -3330.1541 KinEng = 635.3851 Temp = 294.4179 +PotEng = -3965.5392 E_bond = 2.2701 E_angle = 0.6065 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.3822 +E_coul = 27005.3224 E_long = -31752.1204 Press = 780.3724 +Volume = 10873.7159 SHAKE stats (type/ave/delta) on step 630000 - 2 0.957044 4.9803e-06 - 2 104.52 0.000412073 ----------------- Step 630000 ----- CPU = 4633.0181 (sec) ---------------- -TotEng = -3346.7921 KinEng = 649.1447 Temp = 300.7936 -PotEng = -3995.9368 E_bond = 0.9703 E_angle = 1.2352 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.9755 -E_coul = 27020.2099 E_long = -31777.3277 Press = -478.0841 -Volume = 11068.5857 + 2 0.956983 6.97021e-06 + 2 104.52 0.000710267 +---------------- Step 630000 ----- CPU = 5993.7642 (sec) ---------------- +TotEng = -3347.2637 KinEng = 639.5958 Temp = 296.3690 +PotEng = -3986.8595 E_bond = 1.2688 E_angle = 0.6630 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3995 +E_coul = 26996.5028 E_long = -31751.6936 Press = 162.0597 +Volume = 10968.4871 SHAKE stats (type/ave/delta) on step 635000 - 2 0.956972 7.08966e-06 - 2 104.52 0.000543618 ----------------- Step 635000 ----- CPU = 4668.2932 (sec) ---------------- -TotEng = -3292.0083 KinEng = 646.5653 Temp = 299.5984 -PotEng = -3938.5737 E_bond = 0.8068 E_angle = 1.0061 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.0863 -E_coul = 27060.8090 E_long = -31779.2820 Press = 1141.3307 -Volume = 10859.1370 + 2 0.95698 1.33872e-05 + 2 104.52 0.0013537 +---------------- Step 635000 ----- CPU = 6039.3629 (sec) ---------------- +TotEng = -3222.0927 KinEng = 663.9270 Temp = 307.6433 +PotEng = -3886.0197 E_bond = 1.2777 E_angle = 1.1356 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.4761 +E_coul = 27168.2331 E_long = -31748.1423 Press = -580.6405 +Volume = 11126.2701 SHAKE stats (type/ave/delta) on step 640000 - 2 0.957021 1.09116e-05 - 2 104.52 0.000952678 ----------------- Step 640000 ----- CPU = 4703.3455 (sec) ---------------- -TotEng = -3387.5542 KinEng = 608.8724 Temp = 282.1327 -PotEng = -3996.4266 E_bond = 0.9328 E_angle = 1.1543 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1138 -E_coul = 27031.0823 E_long = -31781.7099 Press = -575.6113 -Volume = 11186.4550 + 2 0.956987 5.84775e-06 + 2 104.52 0.000530336 +---------------- Step 640000 ----- CPU = 6085.8891 (sec) ---------------- +TotEng = -3236.1341 KinEng = 648.0381 Temp = 300.2809 +PotEng = -3884.1722 E_bond = 1.7362 E_angle = 2.5261 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.5057 +E_coul = 27130.0238 E_long = -31747.9641 Press = 834.7782 +Volume = 10695.6278 SHAKE stats (type/ave/delta) on step 645000 - 2 0.957022 6.02617e-06 - 2 104.52 0.000496219 ----------------- Step 645000 ----- CPU = 4737.4678 (sec) ---------------- -TotEng = -3286.8567 KinEng = 656.0406 Temp = 303.9890 -PotEng = -3942.8973 E_bond = 1.3279 E_angle = 0.7466 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.9090 -E_coul = 27045.2521 E_long = -31780.1328 Press = 1042.5642 -Volume = 10907.2316 + 2 0.956981 6.58232e-06 + 2 104.52 0.000542612 +---------------- Step 645000 ----- CPU = 6132.4455 (sec) ---------------- +TotEng = -3307.8007 KinEng = 623.5239 Temp = 288.9218 +PotEng = -3931.3246 E_bond = 2.7156 E_angle = 0.9134 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.8026 +E_coul = 27066.5961 E_long = -31751.3523 Press = 915.4337 +Volume = 10670.5024 SHAKE stats (type/ave/delta) on step 650000 - 2 0.956986 9.90196e-06 - 2 104.52 0.00092483 ----------------- Step 650000 ----- CPU = 4771.8582 (sec) ---------------- -TotEng = -3316.0016 KinEng = 624.1979 Temp = 289.2341 -PotEng = -3940.1995 E_bond = 0.9028 E_angle = 2.4141 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.7025 -E_coul = 27119.2308 E_long = -31775.4497 Press = -420.8162 -Volume = 10930.6845 + 2 0.957037 4.7005e-06 + 2 104.52 0.000425198 +---------------- Step 650000 ----- CPU = 6178.7191 (sec) ---------------- +TotEng = -3289.5743 KinEng = 645.3014 Temp = 299.0128 +PotEng = -3934.8757 E_bond = 1.2188 E_angle = 2.8567 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.6887 +E_coul = 27029.0325 E_long = -31747.6723 Press = 958.4614 +Volume = 11004.4120 SHAKE stats (type/ave/delta) on step 655000 - 2 0.957077 9.56036e-06 - 2 104.52 0.00057954 ----------------- Step 655000 ----- CPU = 4808.0713 (sec) ---------------- -TotEng = -3366.7026 KinEng = 614.6163 Temp = 284.7942 -PotEng = -3981.3189 E_bond = 1.9354 E_angle = 2.9409 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.1572 -E_coul = 27031.9048 E_long = -31779.2571 Press = 132.3731 -Volume = 10790.0315 + 2 0.956986 5.15668e-06 + 2 104.52 0.000497041 +---------------- Step 655000 ----- CPU = 6226.3125 (sec) ---------------- +TotEng = -3282.2626 KinEng = 673.4784 Temp = 312.0691 +PotEng = -3955.7410 E_bond = 1.0363 E_angle = 2.7007 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.1652 +E_coul = 27068.4942 E_long = -31748.1374 Press = -54.7549 +Volume = 10789.6286 SHAKE stats (type/ave/delta) on step 660000 - 2 0.956991 7.33176e-06 - 2 104.52 0.000468576 ----------------- Step 660000 ----- CPU = 4845.2779 (sec) ---------------- -TotEng = -3302.2542 KinEng = 657.3601 Temp = 304.6004 -PotEng = -3959.6143 E_bond = 0.7807 E_angle = 1.0137 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.7593 -E_coul = 27026.4522 E_long = -31778.6202 Press = 1024.8739 -Volume = 10955.5541 + 2 0.956988 5.78544e-06 + 2 104.52 0.000479039 +---------------- Step 660000 ----- CPU = 6274.0847 (sec) ---------------- +TotEng = -3427.6709 KinEng = 602.2799 Temp = 279.0779 +PotEng = -4029.9508 E_bond = 1.3047 E_angle = 2.1590 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.7368 +E_coul = 26906.6974 E_long = -31748.8487 Press = 620.9948 +Volume = 11093.1681 SHAKE stats (type/ave/delta) on step 665000 - 2 0.957014 1.43313e-05 - 2 104.52 0.00128814 ----------------- Step 665000 ----- CPU = 4882.7282 (sec) ---------------- -TotEng = -3354.6796 KinEng = 609.6751 Temp = 282.5047 -PotEng = -3964.3547 E_bond = 0.9501 E_angle = 1.8224 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9516 -E_coul = 27074.2494 E_long = -31777.3282 Press = -282.0725 -Volume = 10934.0756 + 2 0.956973 4.51664e-06 + 2 104.52 0.000386322 +---------------- Step 665000 ----- CPU = 6322.3364 (sec) ---------------- +TotEng = -3289.1251 KinEng = 680.8979 Temp = 315.5071 +PotEng = -3970.0230 E_bond = 1.2288 E_angle = 3.1601 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0938 +E_coul = 27029.3424 E_long = -31748.8481 Press = -75.8633 +Volume = 11067.1819 SHAKE stats (type/ave/delta) on step 670000 - 2 0.956975 7.08755e-06 - 2 104.52 0.000578494 ----------------- Step 670000 ----- CPU = 4919.0649 (sec) ---------------- -TotEng = -3313.5844 KinEng = 620.1981 Temp = 287.3807 -PotEng = -3933.7824 E_bond = 1.5853 E_angle = 1.9832 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.8170 -E_coul = 27098.6921 E_long = -31779.8600 Press = 227.7079 -Volume = 10887.6426 + 2 0.956992 7.54339e-06 + 2 104.52 0.000538456 +---------------- Step 670000 ----- CPU = 6370.1465 (sec) ---------------- +TotEng = -3241.7833 KinEng = 656.1519 Temp = 304.0406 +PotEng = -3897.9352 E_bond = 0.8040 E_angle = 0.9295 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6537 +E_coul = 27089.6549 E_long = -31747.9773 Press = 939.6075 +Volume = 10879.5649 SHAKE stats (type/ave/delta) on step 675000 - 2 0.957035 6.19675e-06 - 2 104.52 0.000917693 ----------------- Step 675000 ----- CPU = 4956.1217 (sec) ---------------- -TotEng = -3301.2776 KinEng = 650.5929 Temp = 301.4647 -PotEng = -3951.8704 E_bond = 0.3130 E_angle = 1.1353 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.0658 -E_coul = 27079.3969 E_long = -31778.7814 Press = 431.8418 -Volume = 10830.0693 + 2 0.956997 9.49021e-06 + 2 104.52 0.000982895 +---------------- Step 675000 ----- CPU = 6418.1505 (sec) ---------------- +TotEng = -3295.7865 KinEng = 682.1452 Temp = 316.0850 +PotEng = -3977.9317 E_bond = 0.4080 E_angle = 2.6659 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0474 +E_coul = 27011.4398 E_long = -31750.4928 Press = 450.2165 +Volume = 10777.8357 SHAKE stats (type/ave/delta) on step 680000 - 2 0.957069 6.78085e-06 - 2 104.52 0.000414225 ----------------- Step 680000 ----- CPU = 4992.8693 (sec) ---------------- -TotEng = -3352.3995 KinEng = 644.8634 Temp = 298.8098 -PotEng = -3997.2629 E_bond = 1.6783 E_angle = 3.4906 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.9530 -E_coul = 27000.7701 E_long = -31777.1549 Press = -240.5485 -Volume = 11266.7840 + 2 0.957085 5.33662e-06 + 2 104.52 0.000559241 +---------------- Step 680000 ----- CPU = 6465.7651 (sec) ---------------- +TotEng = -3299.5146 KinEng = 656.6951 Temp = 304.2923 +PotEng = -3956.2097 E_bond = 0.9154 E_angle = 1.2532 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.7754 +E_coul = 27063.3667 E_long = -31748.5205 Press = -412.5823 +Volume = 10936.7895 SHAKE stats (type/ave/delta) on step 685000 - 2 0.956995 4.86134e-06 - 2 104.52 0.000407543 ----------------- Step 685000 ----- CPU = 5031.0545 (sec) ---------------- -TotEng = -3346.2831 KinEng = 645.2696 Temp = 298.9980 -PotEng = -3991.5527 E_bond = 1.2897 E_angle = 2.3908 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.0254 -E_coul = 27080.1500 E_long = -31779.4086 Press = -1077.6680 -Volume = 10800.4315 + 2 0.957027 5.84157e-06 + 2 104.52 0.000498907 +---------------- Step 685000 ----- CPU = 6513.3136 (sec) ---------------- +TotEng = -3245.6792 KinEng = 677.1086 Temp = 313.7513 +PotEng = -3922.7879 E_bond = 1.8857 E_angle = 1.5997 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.4780 +E_coul = 27150.4481 E_long = -31751.1993 Press = -948.9467 +Volume = 10910.0443 SHAKE stats (type/ave/delta) on step 690000 - 2 0.957041 1.23259e-05 - 2 104.52 0.0011563 ----------------- Step 690000 ----- CPU = 5067.9163 (sec) ---------------- -TotEng = -3346.1033 KinEng = 620.6562 Temp = 287.5929 -PotEng = -3966.7594 E_bond = 0.3483 E_angle = 1.2544 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4416 -E_coul = 27068.8724 E_long = -31780.6760 Press = 198.2012 -Volume = 10728.7489 + 2 0.957057 7.59877e-06 + 2 104.52 0.000648997 +---------------- Step 690000 ----- CPU = 6561.2850 (sec) ---------------- +TotEng = -3266.4999 KinEng = 680.2928 Temp = 315.2267 +PotEng = -3946.7926 E_bond = 1.2381 E_angle = 1.7512 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.4302 +E_coul = 27028.2841 E_long = -31749.4963 Press = 1136.1953 +Volume = 10891.9249 SHAKE stats (type/ave/delta) on step 695000 - 2 0.956994 1.31339e-05 - 2 104.52 0.000769761 ----------------- Step 695000 ----- CPU = 5105.2322 (sec) ---------------- -TotEng = -3311.9761 KinEng = 652.2509 Temp = 302.2330 -PotEng = -3964.2270 E_bond = 0.5864 E_angle = 1.3729 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.6602 -E_coul = 27012.1907 E_long = -31778.0372 Press = 1285.9818 -Volume = 10796.0717 + 2 0.95699 4.38583e-06 + 2 104.52 0.000384228 +---------------- Step 695000 ----- CPU = 6610.4215 (sec) ---------------- +TotEng = -3362.6284 KinEng = 602.3918 Temp = 279.1298 +PotEng = -3965.0202 E_bond = 2.1458 E_angle = 0.4800 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.9260 +E_coul = 27078.4553 E_long = -31747.0273 Press = -730.5239 +Volume = 10831.6002 SHAKE stats (type/ave/delta) on step 700000 - 2 0.956999 5.96961e-06 - 2 104.52 0.000481186 ----------------- Step 700000 ----- CPU = 5143.2437 (sec) ---------------- -TotEng = -3276.7485 KinEng = 666.6969 Temp = 308.9268 -PotEng = -3943.4454 E_bond = 1.4007 E_angle = 4.1203 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.1011 -E_coul = 27102.9077 E_long = -31774.9753 Press = -459.8433 -Volume = 11155.8544 + 2 0.956995 9.47249e-06 + 2 104.52 0.000828394 +---------------- Step 700000 ----- CPU = 6659.2102 (sec) ---------------- +TotEng = -3239.5356 KinEng = 626.8581 Temp = 290.4667 +PotEng = -3866.3937 E_bond = 1.1211 E_angle = 0.6127 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.5220 +E_coul = 27186.6377 E_long = -31751.2871 Press = -468.1616 +Volume = 11153.5790 SHAKE stats (type/ave/delta) on step 705000 - 2 0.957024 5.39811e-06 - 2 104.52 0.000509157 ----------------- Step 705000 ----- CPU = 5181.5829 (sec) ---------------- -TotEng = -3314.5821 KinEng = 647.8850 Temp = 300.2099 -PotEng = -3962.4670 E_bond = 0.4848 E_angle = 1.6379 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9951 -E_coul = 27075.1886 E_long = -31778.7734 Press = -130.4096 -Volume = 11180.9360 + 2 0.957013 1.80953e-05 + 2 104.52 0.00130776 +---------------- Step 705000 ----- CPU = 6707.0907 (sec) ---------------- +TotEng = -3336.0279 KinEng = 620.8482 Temp = 287.6819 +PotEng = -3956.8762 E_bond = 0.6686 E_angle = 0.5777 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5928 +E_coul = 27037.7003 E_long = -31749.4156 Press = 84.8595 +Volume = 10958.7113 SHAKE stats (type/ave/delta) on step 710000 - 2 0.956953 6.99658e-06 - 2 104.52 0.00071691 ----------------- Step 710000 ----- CPU = 5217.9720 (sec) ---------------- -TotEng = -3282.9240 KinEng = 654.8521 Temp = 303.4383 -PotEng = -3937.7761 E_bond = 0.9275 E_angle = 2.3088 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8751 -E_coul = 27113.7114 E_long = -31776.5989 Press = -312.5397 -Volume = 11219.9820 + 2 0.956967 6.01507e-06 + 2 104.52 0.000533466 +---------------- Step 710000 ----- CPU = 6755.1606 (sec) ---------------- +TotEng = -3203.9342 KinEng = 699.5515 Temp = 324.1506 +PotEng = -3903.4857 E_bond = 1.1967 E_angle = 2.1301 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 660.5184 +E_coul = 27182.9993 E_long = -31750.3302 Press = -783.2804 +Volume = 10993.9650 SHAKE stats (type/ave/delta) on step 715000 - 2 0.956977 1.13833e-05 - 2 104.52 0.000843884 ----------------- Step 715000 ----- CPU = 5254.9302 (sec) ---------------- -TotEng = -3300.8633 KinEng = 646.5943 Temp = 299.6119 -PotEng = -3947.4577 E_bond = 0.9060 E_angle = 0.5970 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.6684 -E_coul = 27135.3392 E_long = -31776.9682 Press = -799.8216 -Volume = 10941.4097 + 2 0.956955 9.78753e-06 + 2 104.52 0.000560437 +---------------- Step 715000 ----- CPU = 6802.6152 (sec) ---------------- +TotEng = -3309.1298 KinEng = 629.3026 Temp = 291.5994 +PotEng = -3938.4324 E_bond = 1.0236 E_angle = 1.7291 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1114 +E_coul = 27052.2456 E_long = -31751.5421 Press = 823.8978 +Volume = 10802.3231 SHAKE stats (type/ave/delta) on step 720000 - 2 0.957029 5.50702e-06 - 2 104.52 0.000589643 ----------------- Step 720000 ----- CPU = 5291.4291 (sec) ---------------- -TotEng = -3276.7866 KinEng = 622.3628 Temp = 288.3837 -PotEng = -3899.1494 E_bond = 0.8673 E_angle = 1.3989 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7289 -E_coul = 27144.6287 E_long = -31780.7731 Press = 545.7895 -Volume = 10802.7050 + 2 0.956972 6.23556e-06 + 2 104.52 0.000407231 +---------------- Step 720000 ----- CPU = 6850.6860 (sec) ---------------- +TotEng = -3304.1832 KinEng = 638.6930 Temp = 295.9507 +PotEng = -3942.8762 E_bond = 0.2543 E_angle = 1.7194 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.6239 +E_coul = 27041.6600 E_long = -31747.1338 Press = 343.9019 +Volume = 11015.9313 SHAKE stats (type/ave/delta) on step 725000 - 2 0.956957 1.36413e-05 - 2 104.52 0.00107384 ----------------- Step 725000 ----- CPU = 5327.6042 (sec) ---------------- -TotEng = -3345.4539 KinEng = 617.4059 Temp = 286.0869 -PotEng = -3962.8598 E_bond = 0.3239 E_angle = 0.6837 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.0549 -E_coul = 27053.7498 E_long = -31778.6721 Press = 329.4723 -Volume = 10829.0575 + 2 0.957004 7.96251e-06 + 2 104.52 0.000595524 +---------------- Step 725000 ----- CPU = 6898.4463 (sec) ---------------- +TotEng = -3249.2295 KinEng = 661.3650 Temp = 306.4562 +PotEng = -3910.5945 E_bond = 0.6570 E_angle = 0.5494 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.4656 +E_coul = 27118.4817 E_long = -31752.7483 Press = -276.9209 +Volume = 11197.0617 SHAKE stats (type/ave/delta) on step 730000 - 2 0.956996 6.4883e-06 - 2 104.52 0.000534519 ----------------- Step 730000 ----- CPU = 5364.5118 (sec) ---------------- -TotEng = -3328.9032 KinEng = 615.1915 Temp = 285.0608 -PotEng = -3944.0947 E_bond = 0.5651 E_angle = 2.6462 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.5551 -E_coul = 27100.5319 E_long = -31781.3930 Press = 298.2847 -Volume = 10879.5150 + 2 0.956982 4.54289e-06 + 2 104.52 0.00046674 +---------------- Step 730000 ----- CPU = 6947.1053 (sec) ---------------- +TotEng = -3335.2436 KinEng = 636.4961 Temp = 294.9327 +PotEng = -3971.7397 E_bond = 0.2572 E_angle = 0.6155 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5881 +E_coul = 27004.2697 E_long = -31749.4701 Press = 1141.3588 +Volume = 10724.2250 SHAKE stats (type/ave/delta) on step 735000 - 2 0.957008 4.87226e-06 - 2 104.52 0.000394498 ----------------- Step 735000 ----- CPU = 5401.0856 (sec) ---------------- -TotEng = -3344.7480 KinEng = 669.6967 Temp = 310.3168 -PotEng = -4014.4447 E_bond = 0.6890 E_angle = 1.8356 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 817.0188 -E_coul = 26944.1316 E_long = -31778.1197 Press = 1099.3018 -Volume = 10791.0782 + 2 0.956971 8.33711e-06 + 2 104.52 0.000749582 +---------------- Step 735000 ----- CPU = 6994.2934 (sec) ---------------- +TotEng = -3348.5696 KinEng = 619.5811 Temp = 287.0948 +PotEng = -3968.1507 E_bond = 0.1054 E_angle = 0.4010 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.4465 +E_coul = 27014.5769 E_long = -31749.6805 Press = 135.0270 +Volume = 11133.2019 SHAKE stats (type/ave/delta) on step 740000 - 2 0.95696 1.1915e-05 - 2 104.52 0.000937994 ----------------- Step 740000 ----- CPU = 5437.2424 (sec) ---------------- -TotEng = -3326.3665 KinEng = 645.0964 Temp = 298.9178 -PotEng = -3971.4629 E_bond = 0.3573 E_angle = 1.0019 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.0820 -E_coul = 27013.5011 E_long = -31780.4052 Press = 899.9352 -Volume = 11027.1940 + 2 0.956949 1.21608e-05 + 2 104.52 0.00111466 +---------------- Step 740000 ----- CPU = 7042.3947 (sec) ---------------- +TotEng = -3301.7043 KinEng = 641.3456 Temp = 297.1798 +PotEng = -3943.0499 E_bond = 0.5974 E_angle = 0.8212 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3114 +E_coul = 27095.0211 E_long = -31748.8010 Press = -677.0484 +Volume = 11213.7801 SHAKE stats (type/ave/delta) on step 745000 - 2 0.957014 9.77558e-06 - 2 104.52 0.000649609 ----------------- Step 745000 ----- CPU = 5474.1970 (sec) ---------------- -TotEng = -3244.6480 KinEng = 656.2699 Temp = 304.0953 -PotEng = -3900.9180 E_bond = 0.2134 E_angle = 4.3495 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.8937 -E_coul = 27183.1860 E_long = -31776.5606 Press = -1127.2610 -Volume = 11254.4146 + 2 0.957021 7.47766e-06 + 2 104.52 0.00063664 +---------------- Step 745000 ----- CPU = 7091.0610 (sec) ---------------- +TotEng = -3264.5194 KinEng = 658.8428 Temp = 305.2875 +PotEng = -3923.3623 E_bond = 1.4170 E_angle = 3.0994 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9158 +E_coul = 27074.1056 E_long = -31747.9000 Press = 447.8739 +Volume = 10803.7247 SHAKE stats (type/ave/delta) on step 750000 - 2 0.957014 6.83458e-06 - 2 104.52 0.000450454 ----------------- Step 750000 ----- CPU = 5511.1018 (sec) ---------------- -TotEng = -3275.0825 KinEng = 644.0695 Temp = 298.4420 -PotEng = -3919.1520 E_bond = 2.9395 E_angle = 4.4922 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.2546 -E_coul = 27157.6997 E_long = -31773.5380 Press = -768.2566 -Volume = 10871.3222 + 2 0.956986 1.06217e-05 + 2 104.52 0.000860677 +---------------- Step 750000 ----- CPU = 7139.1649 (sec) ---------------- +TotEng = -3314.5405 KinEng = 631.6158 Temp = 292.6713 +PotEng = -3946.1564 E_bond = 1.0702 E_angle = 2.7879 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.3254 +E_coul = 27099.2430 E_long = -31750.5828 Press = -844.7934 +Volume = 11172.5913 SHAKE stats (type/ave/delta) on step 755000 - 2 0.956971 9.31092e-06 - 2 104.52 0.000802603 ----------------- Step 755000 ----- CPU = 5546.2481 (sec) ---------------- -TotEng = -3287.1220 KinEng = 671.8820 Temp = 311.3294 -PotEng = -3959.0041 E_bond = 1.1825 E_angle = 3.8821 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.3582 -E_coul = 27079.9386 E_long = -31774.3655 Press = -48.9487 -Volume = 10925.0148 + 2 0.956968 1.22411e-05 + 2 104.52 0.00123958 +---------------- Step 755000 ----- CPU = 7184.3416 (sec) ---------------- +TotEng = -3215.8844 KinEng = 654.9866 Temp = 303.5006 +PotEng = -3870.8709 E_bond = 1.6124 E_angle = 2.3381 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.0602 +E_coul = 27170.6729 E_long = -31748.5544 Press = -35.2676 +Volume = 10957.7833 SHAKE stats (type/ave/delta) on step 760000 - 2 0.957013 7.59364e-06 - 2 104.52 0.000647406 ----------------- Step 760000 ----- CPU = 5581.0374 (sec) ---------------- -TotEng = -3327.2780 KinEng = 643.0078 Temp = 297.9500 -PotEng = -3970.2858 E_bond = 2.1543 E_angle = 2.5984 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.9375 -E_coul = 27040.6772 E_long = -31776.6532 Press = 274.1884 -Volume = 10883.0442 + 2 0.957024 7.59313e-06 + 2 104.52 0.000505942 +---------------- Step 760000 ----- CPU = 7230.5953 (sec) ---------------- +TotEng = -3304.0986 KinEng = 618.1804 Temp = 286.4457 +PotEng = -3922.2790 E_bond = 1.6288 E_angle = 1.6763 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.5013 +E_coul = 27084.6341 E_long = -31747.7194 Press = -59.5795 +Volume = 10958.6297 SHAKE stats (type/ave/delta) on step 765000 - 2 0.957027 6.43931e-06 - 2 104.52 0.000507806 ----------------- Step 765000 ----- CPU = 5615.5846 (sec) ---------------- -TotEng = -3318.3888 KinEng = 645.8528 Temp = 299.2683 -PotEng = -3964.2416 E_bond = 2.5518 E_angle = 2.6442 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.8710 -E_coul = 27052.1515 E_long = -31776.4602 Press = 323.0060 -Volume = 10890.4353 + 2 0.95704 1.25127e-05 + 2 104.52 0.00107005 +---------------- Step 765000 ----- CPU = 7275.3244 (sec) ---------------- +TotEng = -3317.0756 KinEng = 619.5455 Temp = 287.0783 +PotEng = -3936.6211 E_bond = 1.2449 E_angle = 1.5052 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.5805 +E_coul = 27115.5999 E_long = -31746.5516 Press = -1051.7079 +Volume = 11110.1048 SHAKE stats (type/ave/delta) on step 770000 - 2 0.956993 6.56841e-06 - 2 104.52 0.000666734 ----------------- Step 770000 ----- CPU = 5650.7840 (sec) ---------------- -TotEng = -3283.3802 KinEng = 619.5782 Temp = 287.0934 -PotEng = -3902.9584 E_bond = 2.2106 E_angle = 1.9107 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8007 -E_coul = 27125.0527 E_long = -31778.9330 Press = 684.0979 -Volume = 10814.9995 + 2 0.957009 4.9976e-06 + 2 104.52 0.000386271 +---------------- Step 770000 ----- CPU = 7320.7832 (sec) ---------------- +TotEng = -3319.6891 KinEng = 654.1314 Temp = 303.1043 +PotEng = -3973.8205 E_bond = 0.5051 E_angle = 1.9650 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.5178 +E_coul = 27042.2133 E_long = -31748.0218 Press = -259.0872 +Volume = 10926.2435 SHAKE stats (type/ave/delta) on step 775000 - 2 0.956996 9.77018e-06 - 2 104.52 0.000642111 ----------------- Step 775000 ----- CPU = 5686.0746 (sec) ---------------- -TotEng = -3274.0087 KinEng = 649.4814 Temp = 300.9496 -PotEng = -3923.4901 E_bond = 0.7792 E_angle = 0.4509 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5793 -E_coul = 27114.1867 E_long = -31779.4862 Press = 570.2187 -Volume = 10709.6615 + 2 0.956967 6.96725e-06 + 2 104.52 0.000806431 +---------------- Step 775000 ----- CPU = 7365.1574 (sec) ---------------- +TotEng = -3293.1712 KinEng = 665.6188 Temp = 308.4272 +PotEng = -3958.7899 E_bond = 1.4878 E_angle = 0.8521 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.9031 +E_coul = 27031.3626 E_long = -31749.3956 Press = 332.8294 +Volume = 11070.0613 SHAKE stats (type/ave/delta) on step 780000 - 2 0.957012 4.50898e-06 - 2 104.52 0.000440536 ----------------- Step 780000 ----- CPU = 5722.4890 (sec) ---------------- -TotEng = -3348.2655 KinEng = 608.3375 Temp = 281.8848 -PotEng = -3956.6030 E_bond = 2.4979 E_angle = 1.2530 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.9233 -E_coul = 27127.9426 E_long = -31779.2197 Press = -1622.5835 -Volume = 11209.7661 + 2 0.956988 1.29874e-05 + 2 104.52 0.00100738 +---------------- Step 780000 ----- CPU = 7413.1432 (sec) ---------------- +TotEng = -3324.9398 KinEng = 616.0863 Temp = 285.4754 +PotEng = -3941.0261 E_bond = 0.9600 E_angle = 1.0787 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.3995 +E_coul = 27035.7805 E_long = -31751.2449 Press = 454.0434 +Volume = 11005.2030 SHAKE stats (type/ave/delta) on step 785000 - 2 0.956997 8.05928e-06 - 2 104.52 0.000778054 ----------------- Step 785000 ----- CPU = 5759.3544 (sec) ---------------- -TotEng = -3357.3625 KinEng = 644.0824 Temp = 298.4479 -PotEng = -4001.4449 E_bond = 4.4984 E_angle = 2.1560 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0299 -E_coul = 27025.3178 E_long = -31778.4470 Press = -644.4824 -Volume = 10974.6567 + 2 0.957042 5.47055e-06 + 2 104.52 0.000486694 +---------------- Step 785000 ----- CPU = 7460.2445 (sec) ---------------- +TotEng = -3322.2757 KinEng = 659.8501 Temp = 305.7542 +PotEng = -3982.1258 E_bond = 0.7504 E_angle = 0.5964 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 836.0845 +E_coul = 26928.2681 E_long = -31747.8252 Press = 2103.4904 +Volume = 10701.4816 SHAKE stats (type/ave/delta) on step 790000 - 2 0.95697 5.91338e-06 - 2 104.52 0.000448177 ----------------- Step 790000 ----- CPU = 5796.6998 (sec) ---------------- -TotEng = -3326.6356 KinEng = 656.9728 Temp = 304.4209 -PotEng = -3983.6084 E_bond = 2.5278 E_angle = 2.1698 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2015 -E_coul = 27022.1523 E_long = -31775.6599 Press = 678.2474 -Volume = 10772.0767 + 2 0.956994 5.79006e-06 + 2 104.52 0.00042675 +---------------- Step 790000 ----- CPU = 7508.3511 (sec) ---------------- +TotEng = -3271.3012 KinEng = 641.0047 Temp = 297.0218 +PotEng = -3912.3059 E_bond = 0.8441 E_angle = 0.3909 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.4676 +E_coul = 27090.2440 E_long = -31749.2525 Press = 162.9346 +Volume = 11128.7761 SHAKE stats (type/ave/delta) on step 795000 - 2 0.956956 8.95648e-06 - 2 104.52 0.000824247 ----------------- Step 795000 ----- CPU = 5834.3942 (sec) ---------------- -TotEng = -3315.4562 KinEng = 657.4401 Temp = 304.6375 -PotEng = -3972.8963 E_bond = 0.5548 E_angle = 0.9735 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.4344 -E_coul = 27014.9904 E_long = -31777.8494 Press = 785.3009 -Volume = 10844.9358 + 2 0.956926 4.57708e-06 + 2 104.52 0.000379294 +---------------- Step 795000 ----- CPU = 7556.3507 (sec) ---------------- +TotEng = -3392.2602 KinEng = 610.4987 Temp = 282.8863 +PotEng = -4002.7589 E_bond = 0.8736 E_angle = 1.0401 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.8760 +E_coul = 26981.1659 E_long = -31750.7146 Press = -225.8554 +Volume = 10995.4699 SHAKE stats (type/ave/delta) on step 800000 - 2 0.956993 8.77578e-06 - 2 104.52 0.000890552 ----------------- Step 800000 ----- CPU = 5871.6033 (sec) ---------------- -TotEng = -3329.9635 KinEng = 637.1835 Temp = 295.2512 -PotEng = -3967.1470 E_bond = 1.7150 E_angle = 1.4880 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.9191 -E_coul = 27060.9512 E_long = -31780.2202 Press = -39.4198 -Volume = 11107.3767 + 2 0.957005 1.1171e-05 + 2 104.52 0.000857159 +---------------- Step 800000 ----- CPU = 7604.6389 (sec) ---------------- +TotEng = -3317.0813 KinEng = 630.2326 Temp = 292.0304 +PotEng = -3947.3139 E_bond = 1.9651 E_angle = 1.6042 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.8139 +E_coul = 27080.9725 E_long = -31748.6695 Press = -545.7723 +Volume = 10947.6581 SHAKE stats (type/ave/delta) on step 805000 - 2 0.95705 9.69588e-06 - 2 104.52 0.000689837 ----------------- Step 805000 ----- CPU = 5908.7433 (sec) ---------------- -TotEng = -3273.5503 KinEng = 642.1678 Temp = 297.5608 -PotEng = -3915.7181 E_bond = 0.2986 E_angle = 4.1420 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.1920 -E_coul = 27144.7840 E_long = -31777.1347 Press = 111.9183 -Volume = 10885.0083 + 2 0.956974 6.42454e-06 + 2 104.52 0.000443676 +---------------- Step 805000 ----- CPU = 7652.4314 (sec) ---------------- +TotEng = -3356.8272 KinEng = 615.2014 Temp = 285.0654 +PotEng = -3972.0287 E_bond = 1.8350 E_angle = 1.8154 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.9761 +E_coul = 27008.0621 E_long = -31748.7172 Press = 231.6188 +Volume = 10892.0773 SHAKE stats (type/ave/delta) on step 810000 - 2 0.956978 8.61161e-06 - 2 104.52 0.000775012 ----------------- Step 810000 ----- CPU = 5946.3294 (sec) ---------------- -TotEng = -3315.8802 KinEng = 634.4860 Temp = 294.0012 -PotEng = -3950.3662 E_bond = 2.7854 E_angle = 1.1728 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.7287 -E_coul = 27055.6267 E_long = -31779.6797 Press = 468.0684 -Volume = 10960.1106 + 2 0.956982 4.99828e-06 + 2 104.52 0.000475982 +---------------- Step 810000 ----- CPU = 7700.8252 (sec) ---------------- +TotEng = -3275.1514 KinEng = 628.6004 Temp = 291.2740 +PotEng = -3903.7518 E_bond = 1.7863 E_angle = 3.2397 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9635 +E_coul = 27101.0239 E_long = -31748.7653 Press = 253.9156 +Volume = 11066.3777 SHAKE stats (type/ave/delta) on step 815000 - 2 0.957029 6.01988e-06 - 2 104.52 0.000434445 ----------------- Step 815000 ----- CPU = 5983.0764 (sec) ---------------- -TotEng = -3249.4442 KinEng = 662.0495 Temp = 306.7733 -PotEng = -3911.4937 E_bond = 1.8485 E_angle = 2.1787 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.8896 -E_coul = 27080.3025 E_long = -31775.7131 Press = 916.6311 -Volume = 11075.8099 + 2 0.956978 9.94591e-06 + 2 104.52 0.000736322 +---------------- Step 815000 ----- CPU = 7748.5406 (sec) ---------------- +TotEng = -3225.6269 KinEng = 678.4068 Temp = 314.3528 +PotEng = -3904.0337 E_bond = 0.8450 E_angle = 3.2921 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.2149 +E_coul = 27158.3964 E_long = -31749.7821 Press = -1206.7049 +Volume = 11272.2381 SHAKE stats (type/ave/delta) on step 820000 - 2 0.956928 1.41802e-05 - 2 104.52 0.00146321 ----------------- Step 820000 ----- CPU = 6019.3380 (sec) ---------------- -TotEng = -3283.2355 KinEng = 660.1671 Temp = 305.9011 -PotEng = -3943.4026 E_bond = 1.2802 E_angle = 1.2660 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.9764 -E_coul = 27063.2311 E_long = -31776.1563 Press = 573.1803 -Volume = 11149.0808 + 2 0.956994 8.85427e-06 + 2 104.52 0.000600927 +---------------- Step 820000 ----- CPU = 7797.1188 (sec) ---------------- +TotEng = -3325.7576 KinEng = 649.7833 Temp = 301.0896 +PotEng = -3975.5409 E_bond = 2.8013 E_angle = 1.6048 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.7298 +E_coul = 26958.8263 E_long = -31749.5033 Press = 1358.4764 +Volume = 10817.7623 SHAKE stats (type/ave/delta) on step 825000 - 2 0.957017 4.69156e-06 - 2 104.52 0.000451694 ----------------- Step 825000 ----- CPU = 6056.5262 (sec) ---------------- -TotEng = -3220.3365 KinEng = 671.5010 Temp = 311.1529 -PotEng = -3891.8375 E_bond = 1.7019 E_angle = 3.2988 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.5221 -E_coul = 27186.5894 E_long = -31775.9496 Press = -834.6979 -Volume = 11165.0087 + 2 0.956996 1.06735e-05 + 2 104.52 0.00105854 +---------------- Step 825000 ----- CPU = 7845.4898 (sec) ---------------- +TotEng = -3330.0029 KinEng = 644.2169 Temp = 298.5103 +PotEng = -3974.2199 E_bond = 2.5489 E_angle = 1.3481 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1782 +E_coul = 27027.6880 E_long = -31748.9830 Press = -195.3031 +Volume = 11060.1174 SHAKE stats (type/ave/delta) on step 830000 - 2 0.95699 6.49607e-06 - 2 104.52 0.000501176 ----------------- Step 830000 ----- CPU = 6093.8387 (sec) ---------------- -TotEng = -3315.2544 KinEng = 656.9038 Temp = 304.3890 -PotEng = -3972.1582 E_bond = 2.8373 E_angle = 2.4874 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5953 -E_coul = 27061.5277 E_long = -31779.6058 Press = 280.2146 -Volume = 10752.4082 + 2 0.95709 1.01842e-05 + 2 104.52 0.00133591 +---------------- Step 830000 ----- CPU = 7893.1327 (sec) ---------------- +TotEng = -3275.9698 KinEng = 667.0024 Temp = 309.0683 +PotEng = -3942.9721 E_bond = 2.7150 E_angle = 3.0213 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8114 +E_coul = 27040.5847 E_long = -31752.1045 Press = 793.8005 +Volume = 10870.3224 SHAKE stats (type/ave/delta) on step 835000 - 2 0.95699 4.65602e-06 - 2 104.52 0.000335583 ----------------- Step 835000 ----- CPU = 6131.1425 (sec) ---------------- -TotEng = -3352.8519 KinEng = 629.6654 Temp = 291.7675 -PotEng = -3982.5173 E_bond = 1.3922 E_angle = 2.2887 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.0649 -E_coul = 27090.3749 E_long = -31779.6380 Press = -1026.4313 -Volume = 11079.9333 + 2 0.957002 5.89592e-06 + 2 104.52 0.00043172 +---------------- Step 835000 ----- CPU = 7940.2708 (sec) ---------------- +TotEng = -3292.3968 KinEng = 632.6475 Temp = 293.1493 +PotEng = -3925.0442 E_bond = 1.0038 E_angle = 2.0715 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2131 +E_coul = 27080.6206 E_long = -31747.9532 Press = 438.7549 +Volume = 10802.4147 SHAKE stats (type/ave/delta) on step 840000 - 2 0.956984 7.27376e-06 - 2 104.52 0.000500495 ----------------- Step 840000 ----- CPU = 6167.4454 (sec) ---------------- -TotEng = -3246.3660 KinEng = 674.7029 Temp = 312.6365 -PotEng = -3921.0688 E_bond = 1.5920 E_angle = 1.0963 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6052 -E_coul = 27141.0092 E_long = -31777.3716 Press = -486.2335 -Volume = 11071.9947 + 2 0.95707 7.07116e-06 + 2 104.52 0.00051756 +---------------- Step 840000 ----- CPU = 7987.4452 (sec) ---------------- +TotEng = -3338.6207 KinEng = 649.0296 Temp = 300.7403 +PotEng = -3987.6503 E_bond = 0.8709 E_angle = 1.9753 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1378 +E_coul = 27000.4647 E_long = -31750.0990 Press = 469.8851 +Volume = 10869.1357 SHAKE stats (type/ave/delta) on step 845000 - 2 0.956998 7.27932e-06 - 2 104.52 0.000528287 ----------------- Step 845000 ----- CPU = 6204.0746 (sec) ---------------- -TotEng = -3326.8015 KinEng = 605.6684 Temp = 280.6481 -PotEng = -3932.4699 E_bond = 2.7549 E_angle = 0.6992 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 676.7160 -E_coul = 27165.6401 E_long = -31778.2801 Press = -994.5167 -Volume = 11086.9740 + 2 0.956966 6.54658e-06 + 2 104.52 0.000857792 +---------------- Step 845000 ----- CPU = 8034.4495 (sec) ---------------- +TotEng = -3292.6314 KinEng = 664.4836 Temp = 307.9012 +PotEng = -3957.1150 E_bond = 2.4086 E_angle = 1.3772 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.5611 +E_coul = 27036.6919 E_long = -31748.1539 Press = -20.2013 +Volume = 11016.8594 SHAKE stats (type/ave/delta) on step 850000 - 2 0.957048 7.8671e-06 - 2 104.52 0.000772564 ----------------- Step 850000 ----- CPU = 6240.9264 (sec) ---------------- -TotEng = -3236.2572 KinEng = 669.0224 Temp = 310.0044 -PotEng = -3905.2797 E_bond = 1.2067 E_angle = 1.7938 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 645.0283 -E_coul = 27223.7141 E_long = -31777.0226 Press = -1331.2537 -Volume = 10864.2260 + 2 0.956968 1.25966e-05 + 2 104.52 0.00112175 +---------------- Step 850000 ----- CPU = 8081.6543 (sec) ---------------- +TotEng = -3357.4936 KinEng = 631.4438 Temp = 292.5916 +PotEng = -3988.9375 E_bond = 0.1170 E_angle = 0.3475 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.8836 +E_coul = 26974.5028 E_long = -31751.7884 Press = 535.6827 +Volume = 10882.5985 SHAKE stats (type/ave/delta) on step 855000 - 2 0.957032 6.89017e-06 - 2 104.52 0.000512029 ----------------- Step 855000 ----- CPU = 6277.7026 (sec) ---------------- -TotEng = -3340.7941 KinEng = 628.4737 Temp = 291.2153 -PotEng = -3969.2678 E_bond = 0.6800 E_angle = 2.0271 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.6106 -E_coul = 27040.0476 E_long = -31781.6332 Press = 58.8913 -Volume = 11236.1007 + 2 0.95703 7.33474e-06 + 2 104.52 0.000724181 +---------------- Step 855000 ----- CPU = 8129.6228 (sec) ---------------- +TotEng = -3265.0943 KinEng = 640.7768 Temp = 296.9162 +PotEng = -3905.8711 E_bond = 0.8002 E_angle = 1.2900 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.2094 +E_coul = 27171.5601 E_long = -31750.7308 Press = -842.2962 +Volume = 10882.7476 SHAKE stats (type/ave/delta) on step 860000 - 2 0.956995 4.68715e-06 - 2 104.52 0.000427743 ----------------- Step 860000 ----- CPU = 6314.6185 (sec) ---------------- -TotEng = -3358.3186 KinEng = 624.1288 Temp = 289.2021 -PotEng = -3982.4475 E_bond = 1.7388 E_angle = 0.4944 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.2571 -E_coul = 27059.7342 E_long = -31779.6720 Press = -622.7685 -Volume = 11054.3217 + 2 0.956961 5.36148e-06 + 2 104.52 0.000583472 +---------------- Step 860000 ----- CPU = 8177.2207 (sec) ---------------- +TotEng = -3264.7582 KinEng = 666.6241 Temp = 308.8931 +PotEng = -3931.3823 E_bond = 1.5883 E_angle = 2.9065 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.2039 +E_coul = 27051.9017 E_long = -31749.9827 Press = 859.6823 +Volume = 10820.9442 SHAKE stats (type/ave/delta) on step 865000 - 2 0.956944 7.37254e-06 - 2 104.52 0.00063208 ----------------- Step 865000 ----- CPU = 6351.7898 (sec) ---------------- -TotEng = -3311.1186 KinEng = 667.9649 Temp = 309.5143 -PotEng = -3979.0835 E_bond = 1.5920 E_angle = 1.3707 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.6622 -E_coul = 27025.6603 E_long = -31774.3688 Press = 140.4964 -Volume = 11030.9371 + 2 0.956956 5.01127e-06 + 2 104.52 0.000391411 +---------------- Step 865000 ----- CPU = 8225.2256 (sec) ---------------- +TotEng = -3344.5553 KinEng = 617.9666 Temp = 286.3467 +PotEng = -3962.5218 E_bond = 0.8532 E_angle = 1.4982 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.0608 +E_coul = 27033.2940 E_long = -31748.2280 Press = -25.3232 +Volume = 11145.3123 SHAKE stats (type/ave/delta) on step 870000 - 2 0.956975 1.27826e-05 - 2 104.52 0.000685829 ----------------- Step 870000 ----- CPU = 6389.3137 (sec) ---------------- -TotEng = -3247.5819 KinEng = 665.9022 Temp = 308.5586 -PotEng = -3913.4841 E_bond = 0.9804 E_angle = 1.1729 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3766 -E_coul = 27146.4837 E_long = -31779.4977 Press = -111.0690 -Volume = 10871.4291 + 2 0.95703 4.62546e-06 + 2 104.52 0.00045099 +---------------- Step 870000 ----- CPU = 8273.1625 (sec) ---------------- +TotEng = -3338.5874 KinEng = 629.0675 Temp = 291.4905 +PotEng = -3967.6548 E_bond = 1.4311 E_angle = 2.3215 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.5399 +E_coul = 27102.7609 E_long = -31748.7082 Press = -948.9243 +Volume = 10711.8301 SHAKE stats (type/ave/delta) on step 875000 - 2 0.956982 8.42058e-06 - 2 104.52 0.0005043 ----------------- Step 875000 ----- CPU = 6426.1896 (sec) ---------------- -TotEng = -3272.9766 KinEng = 622.6508 Temp = 288.5172 -PotEng = -3895.6274 E_bond = 1.4485 E_angle = 0.7156 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.9986 -E_coul = 27176.5141 E_long = -31775.3041 Press = 225.7965 -Volume = 10820.8404 + 2 0.956995 1.04645e-05 + 2 104.52 0.00100717 +---------------- Step 875000 ----- CPU = 8322.1238 (sec) ---------------- +TotEng = -3299.4349 KinEng = 626.1161 Temp = 290.1229 +PotEng = -3925.5511 E_bond = 1.0107 E_angle = 0.5406 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.7802 +E_coul = 27126.1372 E_long = -31751.0197 Press = -868.4797 +Volume = 10973.8065 SHAKE stats (type/ave/delta) on step 880000 - 2 0.956993 5.5117e-06 - 2 104.52 0.000481821 ----------------- Step 880000 ----- CPU = 6461.0084 (sec) ---------------- -TotEng = -3259.3719 KinEng = 639.3910 Temp = 296.2741 -PotEng = -3898.7629 E_bond = 0.8487 E_angle = 1.0514 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.0748 -E_coul = 27169.3510 E_long = -31777.0888 Press = 32.2266 -Volume = 10937.7801 + 2 0.95699 7.36131e-06 + 2 104.52 0.000806109 +---------------- Step 880000 ----- CPU = 8368.2233 (sec) ---------------- +TotEng = -3325.1700 KinEng = 613.5633 Temp = 284.3063 +PotEng = -3938.7333 E_bond = 0.7864 E_angle = 0.3899 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.2234 +E_coul = 27126.1696 E_long = -31749.3026 Press = -1453.2213 +Volume = 11180.3407 SHAKE stats (type/ave/delta) on step 885000 - 2 0.957037 5.24902e-06 - 2 104.52 0.00041119 ----------------- Step 885000 ----- CPU = 6496.0185 (sec) ---------------- -TotEng = -3309.9811 KinEng = 661.3490 Temp = 306.4487 -PotEng = -3971.3302 E_bond = 0.4860 E_angle = 0.3079 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.8026 -E_coul = 27096.8302 E_long = -31776.7568 Press = -856.2759 -Volume = 11101.7385 + 2 0.956967 5.54073e-06 + 2 104.52 0.000446312 +---------------- Step 885000 ----- CPU = 8415.0181 (sec) ---------------- +TotEng = -3292.8194 KinEng = 637.1613 Temp = 295.2409 +PotEng = -3929.9807 E_bond = 1.6056 E_angle = 0.6018 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.7654 +E_coul = 27133.1803 E_long = -31749.1339 Press = -670.7644 +Volume = 10719.3962 SHAKE stats (type/ave/delta) on step 890000 - 2 0.957008 6.81496e-06 - 2 104.52 0.000505079 ----------------- Step 890000 ----- CPU = 6530.8245 (sec) ---------------- -TotEng = -3291.4603 KinEng = 653.4769 Temp = 302.8010 -PotEng = -3944.9371 E_bond = 1.6249 E_angle = 2.0483 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.8233 -E_coul = 27159.4854 E_long = -31779.9190 Press = -1524.8378 -Volume = 11089.4970 + 2 0.957031 1.08877e-05 + 2 104.52 0.000802821 +---------------- Step 890000 ----- CPU = 8460.8102 (sec) ---------------- +TotEng = -3294.5653 KinEng = 654.8309 Temp = 303.4285 +PotEng = -3949.3962 E_bond = 0.1046 E_angle = 1.0099 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.6374 +E_coul = 27022.4730 E_long = -31750.6211 Press = 897.2952 +Volume = 10857.4022 SHAKE stats (type/ave/delta) on step 895000 - 2 0.956957 4.74951e-06 - 2 104.52 0.00038556 ----------------- Step 895000 ----- CPU = 6566.0608 (sec) ---------------- -TotEng = -3319.1459 KinEng = 651.4874 Temp = 301.8792 -PotEng = -3970.6333 E_bond = 1.8523 E_angle = 1.5662 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0089 -E_coul = 27077.4956 E_long = -31778.5564 Press = -357.8840 -Volume = 10906.2934 + 2 0.956972 5.83689e-06 + 2 104.52 0.000455875 +---------------- Step 895000 ----- CPU = 8506.9644 (sec) ---------------- +TotEng = -3219.3278 KinEng = 682.7989 Temp = 316.3879 +PotEng = -3902.1266 E_bond = 0.0782 E_angle = 1.3142 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.8396 +E_coul = 27149.6805 E_long = -31749.0392 Press = -231.3524 +Volume = 10936.9730 SHAKE stats (type/ave/delta) on step 900000 - 2 0.957053 4.52411e-06 - 2 104.52 0.000444001 ----------------- Step 900000 ----- CPU = 6601.1059 (sec) ---------------- -TotEng = -3349.9226 KinEng = 624.4620 Temp = 289.3564 -PotEng = -3974.3846 E_bond = 0.4560 E_angle = 2.5473 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4732 -E_coul = 27057.8510 E_long = -31778.7122 Press = 279.5168 -Volume = 10743.1438 + 2 0.957057 6.95178e-06 + 2 104.52 0.000467141 +---------------- Step 900000 ----- CPU = 8552.5779 (sec) ---------------- +TotEng = -3348.7606 KinEng = 650.6847 Temp = 301.5072 +PotEng = -3999.4454 E_bond = 0.8257 E_angle = 0.8161 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3405 +E_coul = 26989.7437 E_long = -31752.1714 Press = 85.1307 +Volume = 10855.6889 SHAKE stats (type/ave/delta) on step 905000 - 2 0.957028 6.69838e-06 - 2 104.52 0.000489453 ----------------- Step 905000 ----- CPU = 6638.0471 (sec) ---------------- -TotEng = -3293.8031 KinEng = 629.2046 Temp = 291.5540 -PotEng = -3923.0078 E_bond = 1.7791 E_angle = 2.5362 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6534 -E_coul = 27126.6383 E_long = -31780.6148 Press = -36.9527 -Volume = 10905.5020 + 2 0.956989 5.89327e-06 + 2 104.52 0.000593295 +---------------- Step 905000 ----- CPU = 8600.8277 (sec) ---------------- +TotEng = -3310.6806 KinEng = 679.2918 Temp = 314.7629 +PotEng = -3989.9723 E_bond = 0.6734 E_angle = 0.6144 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.2121 +E_coul = 27007.0512 E_long = -31750.5234 Press = -150.5613 +Volume = 10939.8222 SHAKE stats (type/ave/delta) on step 910000 - 2 0.957012 5.63025e-06 - 2 104.52 0.000444173 ----------------- Step 910000 ----- CPU = 6673.9683 (sec) ---------------- -TotEng = -3292.0840 KinEng = 637.5762 Temp = 295.4332 -PotEng = -3929.6602 E_bond = 0.8784 E_angle = 1.0087 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.9078 -E_coul = 27078.7046 E_long = -31778.1597 Press = 615.8851 -Volume = 11045.8971 + 2 0.956956 1.40157e-05 + 2 104.52 0.0011803 +---------------- Step 910000 ----- CPU = 8649.1694 (sec) ---------------- +TotEng = -3350.8048 KinEng = 611.2382 Temp = 283.2290 +PotEng = -3962.0430 E_bond = 0.7383 E_angle = 1.7722 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.1028 +E_coul = 27071.0844 E_long = -31749.7407 Press = -790.8559 +Volume = 11178.2647 SHAKE stats (type/ave/delta) on step 915000 - 2 0.95708 6.08671e-06 - 2 104.52 0.000418257 ----------------- Step 915000 ----- CPU = 6710.4387 (sec) ---------------- -TotEng = -3264.4348 KinEng = 663.4250 Temp = 307.4107 -PotEng = -3927.8598 E_bond = 1.4536 E_angle = 2.3074 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.0178 -E_coul = 27120.4816 E_long = -31778.1202 Press = -265.9038 -Volume = 11085.5316 + 2 0.957061 5.16174e-06 + 2 104.52 0.000428455 +---------------- Step 915000 ----- CPU = 8698.0876 (sec) ---------------- +TotEng = -3256.6797 KinEng = 645.0202 Temp = 298.8825 +PotEng = -3901.6999 E_bond = 0.3654 E_angle = 1.4657 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.4851 +E_coul = 27115.1323 E_long = -31747.1484 Press = -384.1868 +Volume = 11273.9067 SHAKE stats (type/ave/delta) on step 920000 - 2 0.95706 4.0759e-06 - 2 104.52 0.000415604 ----------------- Step 920000 ----- CPU = 6747.2001 (sec) ---------------- -TotEng = -3284.5620 KinEng = 652.7262 Temp = 302.4532 -PotEng = -3937.2882 E_bond = 2.1643 E_angle = 1.1655 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.4715 -E_coul = 27082.0509 E_long = -31777.1403 Press = 879.4568 -Volume = 10722.3957 + 2 0.95693 5.63115e-06 + 2 104.52 0.000428761 +---------------- Step 920000 ----- CPU = 8746.4772 (sec) ---------------- +TotEng = -3368.3104 KinEng = 612.0485 Temp = 283.6044 +PotEng = -3980.3590 E_bond = 0.2161 E_angle = 2.8173 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.9033 +E_coul = 26982.4493 E_long = -31749.7450 Press = 424.8949 +Volume = 10935.4055 SHAKE stats (type/ave/delta) on step 925000 - 2 0.957029 8.61134e-06 - 2 104.52 0.000567389 ----------------- Step 925000 ----- CPU = 6784.0372 (sec) ---------------- -TotEng = -3274.7318 KinEng = 650.6622 Temp = 301.4968 -PotEng = -3925.3940 E_bond = 0.6198 E_angle = 1.9354 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6046 -E_coul = 27119.3172 E_long = -31780.8710 Press = 40.2061 -Volume = 11045.1505 + 2 0.957013 4.68287e-06 + 2 104.52 0.000378121 +---------------- Step 925000 ----- CPU = 8794.4629 (sec) ---------------- +TotEng = -3346.5853 KinEng = 633.6014 Temp = 293.5913 +PotEng = -3980.1867 E_bond = 1.7335 E_angle = 1.6357 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.1793 +E_coul = 27003.6942 E_long = -31750.4295 Press = 71.0199 +Volume = 11124.9530 SHAKE stats (type/ave/delta) on step 930000 - 2 0.957033 4.8267e-06 - 2 104.52 0.000393796 ----------------- Step 930000 ----- CPU = 6820.7701 (sec) ---------------- -TotEng = -3349.8534 KinEng = 635.1308 Temp = 294.3000 -PotEng = -3984.9842 E_bond = 1.0293 E_angle = 0.4418 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.5332 -E_coul = 26984.9397 E_long = -31778.9281 Press = 1404.7679 -Volume = 10657.5277 + 2 0.957013 4.95115e-06 + 2 104.52 0.000413775 +---------------- Step 930000 ----- CPU = 8842.3272 (sec) ---------------- +TotEng = -3309.2995 KinEng = 663.8410 Temp = 307.6034 +PotEng = -3973.1405 E_bond = 2.2065 E_angle = 2.2822 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5372 +E_coul = 27054.8759 E_long = -31746.0423 Press = -616.1486 +Volume = 11073.3808 SHAKE stats (type/ave/delta) on step 935000 - 2 0.956972 9.18526e-06 - 2 104.52 0.000665163 ----------------- Step 935000 ----- CPU = 6857.6579 (sec) ---------------- -TotEng = -3316.8313 KinEng = 651.2808 Temp = 301.7834 -PotEng = -3968.1120 E_bond = 0.3834 E_angle = 1.3518 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1635 -E_coul = 27040.1399 E_long = -31781.1507 Press = 662.4314 -Volume = 10813.4618 + 2 0.957013 6.10098e-06 + 2 104.52 0.000499488 +---------------- Step 935000 ----- CPU = 8889.7383 (sec) ---------------- +TotEng = -3294.8398 KinEng = 669.2721 Temp = 310.1201 +PotEng = -3964.1119 E_bond = 0.5344 E_angle = 1.5386 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8980 +E_coul = 27063.2197 E_long = -31751.3025 Press = -489.4085 +Volume = 10916.5667 SHAKE stats (type/ave/delta) on step 940000 - 2 0.956959 7.51435e-06 - 2 104.52 0.000579225 ----------------- Step 940000 ----- CPU = 6893.6877 (sec) ---------------- -TotEng = -3324.2185 KinEng = 643.1345 Temp = 298.0087 -PotEng = -3967.3530 E_bond = 1.6812 E_angle = 1.0003 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2788 -E_coul = 27043.9846 E_long = -31777.2979 Press = 172.0204 -Volume = 10995.1463 + 2 0.957002 6.15593e-06 + 2 104.52 0.000669245 +---------------- Step 940000 ----- CPU = 8938.2082 (sec) ---------------- +TotEng = -3297.6425 KinEng = 635.0500 Temp = 294.2626 +PotEng = -3932.6925 E_bond = 0.7298 E_angle = 1.3492 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3294 +E_coul = 27094.6663 E_long = -31748.7672 Press = -718.7279 +Volume = 11188.4709 SHAKE stats (type/ave/delta) on step 945000 - 2 0.95706 7.039e-06 - 2 104.52 0.000490601 ----------------- Step 945000 ----- CPU = 6930.2778 (sec) ---------------- -TotEng = -3366.7450 KinEng = 607.5755 Temp = 281.5317 -PotEng = -3974.3205 E_bond = 0.5251 E_angle = 2.8691 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.5985 -E_coul = 27071.7832 E_long = -31779.0964 Press = -263.5585 -Volume = 10850.0356 + 2 0.957009 6.25747e-06 + 2 104.52 0.00059634 +---------------- Step 945000 ----- CPU = 8986.9190 (sec) ---------------- +TotEng = -3348.1151 KinEng = 659.9071 Temp = 305.7806 +PotEng = -4008.0222 E_bond = 0.4689 E_angle = 1.4316 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.9577 +E_coul = 26943.0428 E_long = -31753.9232 Press = 974.4571 +Volume = 10774.6546 SHAKE stats (type/ave/delta) on step 950000 - 2 0.956977 9.67771e-06 - 2 104.52 0.000747788 ----------------- Step 950000 ----- CPU = 6967.2626 (sec) ---------------- -TotEng = -3280.8787 KinEng = 677.6381 Temp = 313.9966 -PotEng = -3958.5168 E_bond = 3.4894 E_angle = 2.0131 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.4224 -E_coul = 27035.4157 E_long = -31777.8574 Press = 457.5542 -Volume = 11004.9410 + 2 0.957002 4.19974e-06 + 2 104.52 0.000408529 +---------------- Step 950000 ----- CPU = 9036.3563 (sec) ---------------- +TotEng = -3363.2005 KinEng = 622.2083 Temp = 288.3122 +PotEng = -3985.4088 E_bond = 0.2051 E_angle = 0.8525 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.8124 +E_coul = 27003.7151 E_long = -31746.9939 Press = 132.8915 +Volume = 10798.0596 SHAKE stats (type/ave/delta) on step 955000 - 2 0.957035 4.80767e-06 - 2 104.52 0.00047987 ----------------- Step 955000 ----- CPU = 7003.5512 (sec) ---------------- -TotEng = -3280.5234 KinEng = 675.9925 Temp = 313.2341 -PotEng = -3956.5159 E_bond = 2.8895 E_angle = 0.5471 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.6404 -E_coul = 27119.2116 E_long = -31780.8045 Press = -541.3977 -Volume = 10985.5790 + 2 0.956989 7.68745e-06 + 2 104.52 0.0005761 +---------------- Step 955000 ----- CPU = 9084.8725 (sec) ---------------- +TotEng = -3304.6832 KinEng = 665.2799 Temp = 308.2702 +PotEng = -3969.9631 E_bond = 0.5055 E_angle = 0.6547 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.6552 +E_coul = 27068.2388 E_long = -31750.0173 Press = -588.4915 +Volume = 10866.2659 SHAKE stats (type/ave/delta) on step 960000 - 2 0.957039 5.62975e-06 - 2 104.52 0.000433574 ----------------- Step 960000 ----- CPU = 7039.0091 (sec) ---------------- -TotEng = -3328.5185 KinEng = 623.8706 Temp = 289.0824 -PotEng = -3952.3891 E_bond = 2.4199 E_angle = 6.0610 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 645.5611 -E_coul = 27173.6397 E_long = -31780.0708 Press = -2245.6625 -Volume = 11146.4886 + 2 0.957005 5.34761e-06 + 2 104.52 0.000457009 +---------------- Step 960000 ----- CPU = 9133.2739 (sec) ---------------- +TotEng = -3248.1475 KinEng = 650.8504 Temp = 301.5840 +PotEng = -3898.9979 E_bond = 1.9342 E_angle = 1.1584 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.2072 +E_coul = 27117.9488 E_long = -31749.2465 Press = -56.7747 +Volume = 11168.0668 SHAKE stats (type/ave/delta) on step 965000 - 2 0.956959 1.2518e-05 - 2 104.52 0.000901139 ----------------- Step 965000 ----- CPU = 7075.6642 (sec) ---------------- -TotEng = -3283.6877 KinEng = 645.1513 Temp = 298.9432 -PotEng = -3928.8390 E_bond = 1.6444 E_angle = 3.7185 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 669.3023 -E_coul = 27174.4887 E_long = -31777.9928 Press = -1405.5745 -Volume = 10922.8295 + 2 0.956998 1.24095e-05 + 2 104.52 0.00115795 +---------------- Step 965000 ----- CPU = 9179.7853 (sec) ---------------- +TotEng = -3263.4647 KinEng = 668.3152 Temp = 309.6767 +PotEng = -3931.7799 E_bond = 1.7872 E_angle = 0.4104 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7528 +E_coul = 27092.7876 E_long = -31750.5179 Press = -356.7003 +Volume = 11181.8971 SHAKE stats (type/ave/delta) on step 970000 - 2 0.957022 5.05706e-06 - 2 104.52 0.000392195 ----------------- Step 970000 ----- CPU = 7112.0553 (sec) ---------------- -TotEng = -3284.3473 KinEng = 670.1802 Temp = 310.5409 -PotEng = -3954.5275 E_bond = 0.3110 E_angle = 4.2858 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.2853 -E_coul = 27067.0378 E_long = -31778.4475 Press = 469.2211 -Volume = 10821.4577 + 2 0.957037 8.72843e-06 + 2 104.52 0.000814396 +---------------- Step 970000 ----- CPU = 9227.8721 (sec) ---------------- +TotEng = -3251.8170 KinEng = 658.2536 Temp = 305.0144 +PotEng = -3910.0705 E_bond = 1.7177 E_angle = 2.1309 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.4275 +E_coul = 27127.8031 E_long = -31750.1496 Press = -429.1648 +Volume = 10998.5192 SHAKE stats (type/ave/delta) on step 975000 - 2 0.957001 6.71519e-06 - 2 104.52 0.000888944 ----------------- Step 975000 ----- CPU = 7149.4040 (sec) ---------------- -TotEng = -3305.6374 KinEng = 677.1563 Temp = 313.7733 -PotEng = -3982.7936 E_bond = 1.2233 E_angle = 2.1607 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.9055 -E_coul = 27027.8500 E_long = -31778.9331 Press = -138.6522 -Volume = 11146.5916 + 2 0.956964 5.42645e-06 + 2 104.52 0.000444557 +---------------- Step 975000 ----- CPU = 9275.4163 (sec) ---------------- +TotEng = -3270.3984 KinEng = 645.9935 Temp = 299.3335 +PotEng = -3916.3919 E_bond = 0.6251 E_angle = 4.7389 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.6960 +E_coul = 27106.6003 E_long = -31751.0521 Press = -397.6724 +Volume = 11132.3743 SHAKE stats (type/ave/delta) on step 980000 - 2 0.957064 6.22433e-06 - 2 104.52 0.000509462 ----------------- Step 980000 ----- CPU = 7187.5327 (sec) ---------------- -TotEng = -3347.0063 KinEng = 628.6702 Temp = 291.3064 -PotEng = -3975.6765 E_bond = 1.9855 E_angle = 1.0230 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6213 -E_coul = 27042.8985 E_long = -31779.2047 Press = 141.8200 -Volume = 10801.3853 + 2 0.957043 9.25264e-06 + 2 104.52 0.00092678 +---------------- Step 980000 ----- CPU = 9324.6874 (sec) ---------------- +TotEng = -3299.5807 KinEng = 615.4823 Temp = 285.1955 +PotEng = -3915.0629 E_bond = 1.4065 E_angle = 3.0404 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.7989 +E_coul = 27129.4243 E_long = -31748.7331 Press = -605.9972 +Volume = 10994.1398 SHAKE stats (type/ave/delta) on step 985000 - 2 0.956952 4.62485e-06 - 2 104.52 0.000465118 ----------------- Step 985000 ----- CPU = 7224.0954 (sec) ---------------- -TotEng = -3266.8219 KinEng = 648.6282 Temp = 300.5543 -PotEng = -3915.4501 E_bond = 1.4529 E_angle = 2.7855 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.9062 -E_coul = 27105.5407 E_long = -31774.1354 Press = -19.9324 -Volume = 11168.5933 + 2 0.957054 6.82566e-06 + 2 104.52 0.000496254 +---------------- Step 985000 ----- CPU = 9373.6496 (sec) ---------------- +TotEng = -3272.1350 KinEng = 647.9458 Temp = 300.2381 +PotEng = -3920.0809 E_bond = 1.8908 E_angle = 2.5278 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.1053 +E_coul = 27102.9580 E_long = -31748.5628 Press = 195.7236 +Volume = 10749.9042 SHAKE stats (type/ave/delta) on step 990000 - 2 0.957006 6.32614e-06 - 2 104.52 0.0004592 ----------------- Step 990000 ----- CPU = 7261.0537 (sec) ---------------- -TotEng = -3320.1668 KinEng = 639.1456 Temp = 296.1604 -PotEng = -3959.3124 E_bond = 3.4747 E_angle = 1.0857 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.6702 -E_coul = 27040.9511 E_long = -31775.4941 Press = -230.4882 -Volume = 11257.8358 + 2 0.957005 5.43095e-06 + 2 104.52 0.00045786 +---------------- Step 990000 ----- CPU = 9422.2530 (sec) ---------------- +TotEng = -3286.6202 KinEng = 661.6149 Temp = 306.5719 +PotEng = -3948.2350 E_bond = 0.3384 E_angle = 3.5977 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.5437 +E_coul = 27042.2262 E_long = -31750.9410 Press = 675.8944 +Volume = 10843.9203 SHAKE stats (type/ave/delta) on step 995000 - 2 0.957017 1.11053e-05 - 2 104.52 0.000596316 ----------------- Step 995000 ----- CPU = 7298.2102 (sec) ---------------- -TotEng = -3283.0447 KinEng = 642.8915 Temp = 297.8961 -PotEng = -3925.9362 E_bond = 1.0569 E_angle = 2.8453 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5543 -E_coul = 27136.7092 E_long = -31777.1019 Press = -739.4951 -Volume = 11232.6773 + 2 0.956962 7.91948e-06 + 2 104.52 0.000791734 +---------------- Step 995000 ----- CPU = 9470.2613 (sec) ---------------- +TotEng = -3292.8341 KinEng = 666.7847 Temp = 308.9675 +PotEng = -3959.6188 E_bond = 2.0177 E_angle = 4.0658 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.6333 +E_coul = 27044.5252 E_long = -31749.8609 Press = 97.2471 +Volume = 10912.2390 SHAKE stats (type/ave/delta) on step 1000000 - 2 0.957074 4.29443e-06 - 2 104.52 0.000381398 ----------------- Step 1000000 ----- CPU = 7334.4083 (sec) ---------------- -TotEng = -3316.3100 KinEng = 644.3562 Temp = 298.5748 -PotEng = -3960.6662 E_bond = 1.7714 E_angle = 1.7997 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.9896 -E_coul = 27044.3316 E_long = -31778.5586 Press = 502.7049 -Volume = 10824.5526 + 2 0.956985 9.81406e-06 + 2 104.52 0.000631336 +---------------- Step 1000000 ----- CPU = 9517.9826 (sec) ---------------- +TotEng = -3281.4889 KinEng = 635.1543 Temp = 294.3109 +PotEng = -3916.6432 E_bond = 1.4802 E_angle = 2.7295 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8836 +E_coul = 27068.5673 E_long = -31748.3038 Press = 373.0197 +Volume = 10998.4812 SHAKE stats (type/ave/delta) on step 1005000 - 2 0.957007 5.70228e-06 - 2 104.52 0.000478676 ----------------- Step 1005000 ----- CPU = 7369.4121 (sec) ---------------- -TotEng = -3289.2924 KinEng = 662.6319 Temp = 307.0432 -PotEng = -3951.9243 E_bond = 1.7707 E_angle = 3.4239 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.3393 -E_coul = 27053.3627 E_long = -31779.8208 Press = 511.0223 -Volume = 11124.6109 + 2 0.957017 5.66063e-06 + 2 104.52 0.000458834 +---------------- Step 1005000 ----- CPU = 9563.6364 (sec) ---------------- +TotEng = -3222.6368 KinEng = 674.4030 Temp = 312.4976 +PotEng = -3897.0398 E_bond = 1.2438 E_angle = 2.2356 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5940 +E_coul = 27065.1205 E_long = -31748.2337 Press = 1204.1185 +Volume = 11053.9455 SHAKE stats (type/ave/delta) on step 1010000 - 2 0.956962 5.20411e-06 - 2 104.52 0.000459058 ----------------- Step 1010000 ----- CPU = 7404.5970 (sec) ---------------- -TotEng = -3329.2747 KinEng = 616.7715 Temp = 285.7929 -PotEng = -3946.0462 E_bond = 3.1720 E_angle = 1.3703 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.7859 -E_coul = 27147.3463 E_long = -31778.7206 Press = -539.4452 -Volume = 10799.7245 + 2 0.957014 9.41982e-06 + 2 104.52 0.000916705 +---------------- Step 1010000 ----- CPU = 9609.2835 (sec) ---------------- +TotEng = -3289.5142 KinEng = 638.2337 Temp = 295.7378 +PotEng = -3927.7480 E_bond = 2.5496 E_angle = 2.0463 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.0608 +E_coul = 27051.1909 E_long = -31748.5956 Press = 431.1270 +Volume = 11300.1137 SHAKE stats (type/ave/delta) on step 1015000 - 2 0.956909 9.79675e-06 - 2 104.52 0.00087849 ----------------- Step 1015000 ----- CPU = 7439.3155 (sec) ---------------- -TotEng = -3281.8952 KinEng = 659.4002 Temp = 305.5457 -PotEng = -3941.2954 E_bond = 3.3033 E_angle = 0.7744 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.3281 -E_coul = 27042.4427 E_long = -31775.1439 Press = 1353.5739 -Volume = 10742.6342 + 2 0.957021 5.6568e-06 + 2 104.52 0.000387295 +---------------- Step 1015000 ----- CPU = 9655.5048 (sec) ---------------- +TotEng = -3362.5154 KinEng = 630.1549 Temp = 291.9944 +PotEng = -3992.6703 E_bond = 1.4590 E_angle = 0.9185 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1526 +E_coul = 27002.8908 E_long = -31751.0911 Press = -107.2174 +Volume = 10900.1091 SHAKE stats (type/ave/delta) on step 1020000 - 2 0.957018 1.36593e-05 - 2 104.52 0.00118846 ----------------- Step 1020000 ----- CPU = 7474.0232 (sec) ---------------- -TotEng = -3321.3734 KinEng = 627.1841 Temp = 290.6178 -PotEng = -3948.5575 E_bond = 0.9407 E_angle = 1.6499 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.0565 -E_coul = 27054.2473 E_long = -31778.4519 Press = 514.7177 -Volume = 10989.7832 + 2 0.957013 7.04779e-06 + 2 104.52 0.000691327 +---------------- Step 1020000 ----- CPU = 9700.1701 (sec) ---------------- +TotEng = -3308.4353 KinEng = 604.4302 Temp = 280.0743 +PotEng = -3912.8655 E_bond = 2.2890 E_angle = 1.6887 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.7502 +E_coul = 27042.3653 E_long = -31750.9587 Press = 1071.1848 +Volume = 10930.1877 SHAKE stats (type/ave/delta) on step 1025000 - 2 0.95696 4.72601e-06 - 2 104.52 0.000448212 ----------------- Step 1025000 ----- CPU = 7508.6053 (sec) ---------------- -TotEng = -3292.0074 KinEng = 620.7304 Temp = 287.6273 -PotEng = -3912.7378 E_bond = 2.4655 E_angle = 1.0707 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.7500 -E_coul = 27138.8593 E_long = -31777.8833 Press = -215.0738 -Volume = 10988.7814 + 2 0.957002 9.31566e-06 + 2 104.52 0.000719907 +---------------- Step 1025000 ----- CPU = 9746.1774 (sec) ---------------- +TotEng = -3232.9316 KinEng = 661.2156 Temp = 306.3869 +PotEng = -3894.1471 E_bond = 2.5702 E_angle = 1.6417 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.1136 +E_coul = 27137.0272 E_long = -31748.4999 Press = -390.1340 +Volume = 11119.0659 SHAKE stats (type/ave/delta) on step 1030000 - 2 0.956997 4.65375e-06 - 2 104.52 0.000426228 ----------------- Step 1030000 ----- CPU = 7544.2929 (sec) ---------------- -TotEng = -3291.7723 KinEng = 678.7733 Temp = 314.5226 -PotEng = -3970.5456 E_bond = 1.4968 E_angle = 0.8531 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.3146 -E_coul = 27054.2296 E_long = -31779.4397 Press = -41.9985 -Volume = 10982.6402 + 2 0.95708 4.71259e-06 + 2 104.52 0.000400966 +---------------- Step 1030000 ----- CPU = 9793.6370 (sec) ---------------- +TotEng = -3343.4512 KinEng = 639.8932 Temp = 296.5068 +PotEng = -3983.3444 E_bond = 2.5652 E_angle = 1.9465 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.0274 +E_coul = 26996.0919 E_long = -31750.9754 Press = 1047.7738 +Volume = 10524.8685 SHAKE stats (type/ave/delta) on step 1035000 - 2 0.957014 8.70812e-06 - 2 104.52 0.0011387 ----------------- Step 1035000 ----- CPU = 7581.6059 (sec) ---------------- -TotEng = -3291.3262 KinEng = 651.9261 Temp = 302.0825 -PotEng = -3943.2523 E_bond = 2.0442 E_angle = 1.8060 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.1752 -E_coul = 27125.3272 E_long = -31776.6049 Press = -946.0602 -Volume = 11097.6384 + 2 0.957001 1.46118e-05 + 2 104.52 0.00111134 +---------------- Step 1035000 ----- CPU = 9841.8337 (sec) ---------------- +TotEng = -3340.3467 KinEng = 643.4073 Temp = 298.1351 +PotEng = -3983.7541 E_bond = 3.0918 E_angle = 2.2720 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3302 +E_coul = 27012.8528 E_long = -31752.3008 Press = -317.2906 +Volume = 10870.0170 SHAKE stats (type/ave/delta) on step 1040000 - 2 0.95698 1.06907e-05 - 2 104.52 0.000756943 ----------------- Step 1040000 ----- CPU = 7619.4842 (sec) ---------------- -TotEng = -3272.8680 KinEng = 658.4793 Temp = 305.1190 -PotEng = -3931.3473 E_bond = 0.3444 E_angle = 1.2061 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.8363 -E_coul = 27058.5532 E_long = -31776.2872 Press = 1378.5462 -Volume = 10804.2412 + 2 0.956957 9.10918e-06 + 2 104.52 0.000683773 +---------------- Step 1040000 ----- CPU = 9890.5787 (sec) ---------------- +TotEng = -3304.6856 KinEng = 638.0686 Temp = 295.6613 +PotEng = -3942.7542 E_bond = 0.6376 E_angle = 3.2783 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.6857 +E_coul = 27125.6686 E_long = -31750.0244 Press = -320.2800 +Volume = 10599.8963 SHAKE stats (type/ave/delta) on step 1045000 - 2 0.956999 5.47328e-06 - 2 104.52 0.000606254 ----------------- Step 1045000 ----- CPU = 7655.9519 (sec) ---------------- -TotEng = -3261.9325 KinEng = 681.6002 Temp = 315.8325 -PotEng = -3943.5327 E_bond = 3.2534 E_angle = 1.0511 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0257 -E_coul = 27110.2018 E_long = -31779.0647 Press = -18.3702 -Volume = 10919.3494 + 2 0.956951 6.59958e-06 + 2 104.52 0.000569325 +---------------- Step 1045000 ----- CPU = 9938.4747 (sec) ---------------- +TotEng = -3315.1174 KinEng = 656.8809 Temp = 304.3784 +PotEng = -3971.9984 E_bond = 0.2414 E_angle = 2.2559 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.9475 +E_coul = 27025.1466 E_long = -31749.5898 Press = 126.4172 +Volume = 10905.9566 SHAKE stats (type/ave/delta) on step 1050000 - 2 0.957078 6.42907e-06 - 2 104.52 0.000501835 ----------------- Step 1050000 ----- CPU = 7692.2884 (sec) ---------------- -TotEng = -3307.5409 KinEng = 653.6099 Temp = 302.8627 -PotEng = -3961.1508 E_bond = 3.0483 E_angle = 0.6074 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.7245 -E_coul = 27028.6908 E_long = -31779.2218 Press = 1223.2693 -Volume = 10682.7091 + 2 0.95697 6.59251e-06 + 2 104.52 0.000466173 +---------------- Step 1050000 ----- CPU = 9987.2399 (sec) ---------------- +TotEng = -3317.3979 KinEng = 668.1783 Temp = 309.6132 +PotEng = -3985.5762 E_bond = 3.2033 E_angle = 1.7140 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.2951 +E_coul = 26986.4267 E_long = -31751.2152 Press = 24.1795 +Volume = 11082.4856 SHAKE stats (type/ave/delta) on step 1055000 - 2 0.957043 1.03854e-05 - 2 104.52 0.000810847 ----------------- Step 1055000 ----- CPU = 7728.7248 (sec) ---------------- -TotEng = -3297.1128 KinEng = 657.1912 Temp = 304.5221 -PotEng = -3954.3040 E_bond = 1.8677 E_angle = 0.3801 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.1538 -E_coul = 27060.8578 E_long = -31777.5635 Press = 146.4290 -Volume = 11080.7930 + 2 0.957018 4.50086e-06 + 2 104.52 0.000481657 +---------------- Step 1055000 ----- CPU = 10035.3591 (sec) ---------------- +TotEng = -3360.6781 KinEng = 653.1659 Temp = 302.6570 +PotEng = -4013.8440 E_bond = 2.0684 E_angle = 1.1789 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.5763 +E_coul = 26935.3396 E_long = -31749.0072 Press = 674.4177 +Volume = 11010.4384 SHAKE stats (type/ave/delta) on step 1060000 - 2 0.956971 5.82264e-06 - 2 104.52 0.000495487 ----------------- Step 1060000 ----- CPU = 7766.5297 (sec) ---------------- -TotEng = -3334.6876 KinEng = 632.1539 Temp = 292.9206 -PotEng = -3966.8415 E_bond = 0.8621 E_angle = 1.1376 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.0507 -E_coul = 27085.6933 E_long = -31778.5852 Press = -351.8575 -Volume = 10893.9629 + 2 0.957024 3.90349e-06 + 2 104.52 0.00047651 +---------------- Step 1060000 ----- CPU = 10082.9952 (sec) ---------------- +TotEng = -3239.2763 KinEng = 657.4748 Temp = 304.6535 +PotEng = -3896.7511 E_bond = 1.2695 E_angle = 2.9371 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.9548 +E_coul = 27065.5398 E_long = -31747.4522 Press = 1182.3733 +Volume = 10980.5536 SHAKE stats (type/ave/delta) on step 1065000 - 2 0.957006 5.18855e-06 - 2 104.52 0.000397162 ----------------- Step 1065000 ----- CPU = 7803.1547 (sec) ---------------- -TotEng = -3300.5434 KinEng = 652.5867 Temp = 302.3885 -PotEng = -3953.1300 E_bond = 4.2437 E_angle = 1.8246 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3809 -E_coul = 27088.9906 E_long = -31774.5698 Press = -217.6508 -Volume = 11053.8952 + 2 0.957002 5.06764e-06 + 2 104.52 0.000420503 +---------------- Step 1065000 ----- CPU = 10131.3742 (sec) ---------------- +TotEng = -3313.4188 KinEng = 645.6643 Temp = 299.1809 +PotEng = -3959.0830 E_bond = 1.5229 E_angle = 1.8157 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.3998 +E_coul = 27011.1577 E_long = -31751.9791 Press = 1419.6716 +Volume = 10464.5634 SHAKE stats (type/ave/delta) on step 1070000 - 2 0.957027 6.56328e-06 - 2 104.52 0.000557859 ----------------- Step 1070000 ----- CPU = 7840.1669 (sec) ---------------- -TotEng = -3300.7991 KinEng = 611.8517 Temp = 283.5132 -PotEng = -3912.6509 E_bond = 0.6936 E_angle = 2.1260 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.1698 -E_coul = 27151.9167 E_long = -31777.5570 Press = -488.5476 -Volume = 11019.0900 + 2 0.957043 6.17219e-06 + 2 104.52 0.000417867 +---------------- Step 1070000 ----- CPU = 10179.7344 (sec) ---------------- +TotEng = -3307.9672 KinEng = 638.9589 Temp = 296.0738 +PotEng = -3946.9261 E_bond = 1.7153 E_angle = 1.8768 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.7553 +E_coul = 27071.2247 E_long = -31749.4982 Press = -372.5821 +Volume = 10863.0622 SHAKE stats (type/ave/delta) on step 1075000 - 2 0.957051 5.70676e-06 - 2 104.52 0.00053024 ----------------- Step 1075000 ----- CPU = 7876.8097 (sec) ---------------- -TotEng = -3241.3202 KinEng = 647.8591 Temp = 300.1979 -PotEng = -3889.1794 E_bond = 1.6683 E_angle = 2.2259 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.5126 -E_coul = 27140.4766 E_long = -31777.0627 Press = -351.4034 -Volume = 11525.8304 + 2 0.95699 5.33376e-06 + 2 104.52 0.000448231 +---------------- Step 1075000 ----- CPU = 10228.1371 (sec) ---------------- +TotEng = -3281.7537 KinEng = 666.2012 Temp = 308.6971 +PotEng = -3947.9549 E_bond = 1.0443 E_angle = 4.1752 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.1797 +E_coul = 27034.0628 E_long = -31750.4169 Press = 440.3186 +Volume = 11031.9551 SHAKE stats (type/ave/delta) on step 1080000 - 2 0.957044 4.60979e-06 - 2 104.52 0.000394264 ----------------- Step 1080000 ----- CPU = 7913.6828 (sec) ---------------- -TotEng = -3368.2890 KinEng = 631.6455 Temp = 292.6851 -PotEng = -3999.9345 E_bond = 1.9764 E_angle = 2.5610 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.9295 -E_coul = 27032.4592 E_long = -31777.8606 Press = -747.9201 -Volume = 11166.0238 + 2 0.956985 5.84438e-06 + 2 104.52 0.000569602 +---------------- Step 1080000 ----- CPU = 10277.0596 (sec) ---------------- +TotEng = -3295.5875 KinEng = 614.6802 Temp = 284.8239 +PotEng = -3910.2677 E_bond = 2.9385 E_angle = 1.5655 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.0854 +E_coul = 27101.7858 E_long = -31752.6429 Press = 20.6984 +Volume = 11152.0191 SHAKE stats (type/ave/delta) on step 1085000 - 2 0.957042 6.86065e-06 - 2 104.52 0.000568182 ----------------- Step 1085000 ----- CPU = 7949.8036 (sec) ---------------- -TotEng = -3246.4740 KinEng = 655.6406 Temp = 303.8036 -PotEng = -3902.1146 E_bond = 0.7595 E_angle = 3.2726 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.8498 -E_coul = 27167.0239 E_long = -31780.0204 Press = 222.7469 -Volume = 10654.1648 + 2 0.956958 9.79403e-06 + 2 104.52 0.000828536 +---------------- Step 1085000 ----- CPU = 10326.4352 (sec) ---------------- +TotEng = -3292.0608 KinEng = 643.0736 Temp = 297.9805 +PotEng = -3935.1345 E_bond = 1.6473 E_angle = 3.9112 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.6807 +E_coul = 27079.3598 E_long = -31748.7335 Press = -33.4306 +Volume = 10925.5641 SHAKE stats (type/ave/delta) on step 1090000 - 2 0.956985 6.64441e-06 - 2 104.52 0.00044521 ----------------- Step 1090000 ----- CPU = 7986.7665 (sec) ---------------- -TotEng = -3253.0197 KinEng = 664.9381 Temp = 308.1118 -PotEng = -3917.9578 E_bond = 1.4971 E_angle = 2.6629 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.8192 -E_coul = 27110.6491 E_long = -31778.5862 Press = 618.6671 -Volume = 10849.4660 + 2 0.95696 7.71855e-06 + 2 104.52 0.000858289 +---------------- Step 1090000 ----- CPU = 10375.1440 (sec) ---------------- +TotEng = -3352.5583 KinEng = 607.5752 Temp = 281.5316 +PotEng = -3960.1335 E_bond = 2.8048 E_angle = 2.1764 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.4601 +E_coul = 26975.5407 E_long = -31749.1154 Press = 1097.0911 +Volume = 10910.2537 SHAKE stats (type/ave/delta) on step 1095000 - 2 0.957008 8.13191e-06 - 2 104.52 0.00064247 ----------------- Step 1095000 ----- CPU = 8023.2089 (sec) ---------------- -TotEng = -3271.0586 KinEng = 677.2176 Temp = 313.8018 -PotEng = -3948.2762 E_bond = 1.3553 E_angle = 0.9293 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1703 -E_coul = 27097.4984 E_long = -31779.2295 Press = 223.7155 -Volume = 10898.7226 + 2 0.957059 5.3388e-06 + 2 104.52 0.000579364 +---------------- Step 1095000 ----- CPU = 10423.6528 (sec) ---------------- +TotEng = -3294.7188 KinEng = 624.1594 Temp = 289.2162 +PotEng = -3918.8782 E_bond = 2.5104 E_angle = 4.1502 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.6380 +E_coul = 27111.0177 E_long = -31751.1945 Press = -367.4506 +Volume = 10954.1746 SHAKE stats (type/ave/delta) on step 1100000 - 2 0.957007 1.48572e-05 - 2 104.52 0.00122633 ----------------- Step 1100000 ----- CPU = 8059.6688 (sec) ---------------- -TotEng = -3247.2700 KinEng = 689.0475 Temp = 319.2834 -PotEng = -3936.3175 E_bond = 1.6970 E_angle = 0.3679 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.8992 -E_coul = 27155.8018 E_long = -31777.0834 Press = -1084.7720 -Volume = 11093.1329 + 2 0.957048 1.21392e-05 + 2 104.52 0.000700723 +---------------- Step 1100000 ----- CPU = 10473.6744 (sec) ---------------- +TotEng = -3279.5925 KinEng = 640.1741 Temp = 296.6369 +PotEng = -3919.7666 E_bond = 2.5435 E_angle = 1.6094 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.3727 +E_coul = 27007.1792 E_long = -31751.4714 Press = 1213.9510 +Volume = 11225.8759 SHAKE stats (type/ave/delta) on step 1105000 - 2 0.957039 4.50299e-06 - 2 104.52 0.000411408 ----------------- Step 1105000 ----- CPU = 8097.0372 (sec) ---------------- -TotEng = -3313.4745 KinEng = 639.7869 Temp = 296.4575 -PotEng = -3953.2614 E_bond = 0.9799 E_angle = 0.6568 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.8091 -E_coul = 27038.3773 E_long = -31777.0845 Press = 942.1205 -Volume = 10860.6355 + 2 0.956967 1.12235e-05 + 2 104.52 0.000543358 +---------------- Step 1105000 ----- CPU = 10522.2582 (sec) ---------------- +TotEng = -3314.6157 KinEng = 639.9473 Temp = 296.5318 +PotEng = -3954.5629 E_bond = 2.1248 E_angle = 4.0366 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.6647 +E_coul = 27069.4830 E_long = -31750.8721 Press = -302.9945 +Volume = 10890.4303 SHAKE stats (type/ave/delta) on step 1110000 - 2 0.957052 6.05461e-06 - 2 104.52 0.000440133 ----------------- Step 1110000 ----- CPU = 8134.2371 (sec) ---------------- -TotEng = -3293.1263 KinEng = 627.3454 Temp = 290.6925 -PotEng = -3920.4717 E_bond = 1.5215 E_angle = 0.8978 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1707 -E_coul = 27103.4109 E_long = -31778.4725 Press = 480.9169 -Volume = 10951.6603 + 2 0.956976 6.01352e-06 + 2 104.52 0.00044498 +---------------- Step 1110000 ----- CPU = 10570.2843 (sec) ---------------- +TotEng = -3287.0567 KinEng = 657.0958 Temp = 304.4779 +PotEng = -3944.1525 E_bond = 0.5444 E_angle = 1.3978 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.6102 +E_coul = 27047.5993 E_long = -31748.3043 Press = -117.0841 +Volume = 11184.7463 SHAKE stats (type/ave/delta) on step 1115000 - 2 0.956985 5.47133e-06 - 2 104.52 0.000505097 ----------------- Step 1115000 ----- CPU = 8171.5191 (sec) ---------------- -TotEng = -3295.5626 KinEng = 655.7440 Temp = 303.8516 -PotEng = -3951.3066 E_bond = 1.7453 E_angle = 0.9755 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.5336 -E_coul = 27062.0537 E_long = -31779.6148 Press = 415.2163 -Volume = 10921.4514 + 2 0.956976 9.37838e-06 + 2 104.52 0.000705072 +---------------- Step 1115000 ----- CPU = 10618.1391 (sec) ---------------- +TotEng = -3236.4385 KinEng = 663.9145 Temp = 307.6375 +PotEng = -3900.3530 E_bond = 1.5174 E_angle = 2.4506 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.3440 +E_coul = 27080.9088 E_long = -31750.5738 Press = 688.6441 +Volume = 10932.7850 SHAKE stats (type/ave/delta) on step 1120000 - 2 0.95697 5.00064e-06 - 2 104.52 0.000409635 ----------------- Step 1120000 ----- CPU = 8208.0096 (sec) ---------------- -TotEng = -3306.5390 KinEng = 638.1860 Temp = 295.7157 -PotEng = -3944.7251 E_bond = 0.8426 E_angle = 0.9752 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.8654 -E_coul = 27089.8264 E_long = -31778.2347 Press = 377.1741 -Volume = 10781.2319 + 2 0.95703 5.71359e-06 + 2 104.52 0.000419667 +---------------- Step 1120000 ----- CPU = 10667.0933 (sec) ---------------- +TotEng = -3313.9234 KinEng = 635.4880 Temp = 294.4655 +PotEng = -3949.4114 E_bond = 1.8207 E_angle = 0.9214 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1807 +E_coul = 27038.9418 E_long = -31749.2761 Press = 846.0295 +Volume = 10716.7224 SHAKE stats (type/ave/delta) on step 1125000 - 2 0.95705 1.02482e-05 - 2 104.52 0.000722614 ----------------- Step 1125000 ----- CPU = 8245.9179 (sec) ---------------- -TotEng = -3308.7217 KinEng = 644.2798 Temp = 298.5394 -PotEng = -3953.0016 E_bond = 2.9989 E_angle = 1.3645 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.4102 -E_coul = 27081.0372 E_long = -31776.8125 Press = 163.9391 -Volume = 10981.2404 + 2 0.957024 1.02084e-05 + 2 104.52 0.00100185 +---------------- Step 1125000 ----- CPU = 10715.7788 (sec) ---------------- +TotEng = -3318.5739 KinEng = 640.1556 Temp = 296.6283 +PotEng = -3958.7294 E_bond = 1.2947 E_angle = 1.9642 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.5881 +E_coul = 27098.4604 E_long = -31749.0368 Press = -941.5746 +Volume = 10728.4828 SHAKE stats (type/ave/delta) on step 1130000 - 2 0.957026 7.84141e-06 - 2 104.52 0.000682604 ----------------- Step 1130000 ----- CPU = 8281.5323 (sec) ---------------- -TotEng = -3342.8719 KinEng = 608.0363 Temp = 281.7453 -PotEng = -3950.9081 E_bond = 0.5850 E_angle = 1.5617 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.6280 -E_coul = 27109.7506 E_long = -31778.4335 Press = -541.2659 -Volume = 10923.7025 + 2 0.956984 6.44148e-06 + 2 104.52 0.000509185 +---------------- Step 1130000 ----- CPU = 10761.1024 (sec) ---------------- +TotEng = -3271.2143 KinEng = 675.5230 Temp = 313.0165 +PotEng = -3946.7372 E_bond = 1.7221 E_angle = 1.7611 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7109 +E_coul = 27037.5065 E_long = -31745.4378 Press = -171.9769 +Volume = 11254.6824 SHAKE stats (type/ave/delta) on step 1135000 - 2 0.957026 5.99295e-06 - 2 104.52 0.000438704 ----------------- Step 1135000 ----- CPU = 8316.4561 (sec) ---------------- -TotEng = -3307.1727 KinEng = 640.3846 Temp = 296.7345 -PotEng = -3947.5573 E_bond = 1.0624 E_angle = 1.1672 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.3521 -E_coul = 27122.6548 E_long = -31780.7938 Press = -694.5698 -Volume = 10903.1702 + 2 0.957011 4.88891e-06 + 2 104.52 0.000412991 +---------------- Step 1135000 ----- CPU = 10807.4076 (sec) ---------------- +TotEng = -3257.2398 KinEng = 677.0894 Temp = 313.7424 +PotEng = -3934.3293 E_bond = 0.6643 E_angle = 0.8403 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9808 +E_coul = 27060.0028 E_long = -31747.8175 Press = 791.6936 +Volume = 10874.8224 SHAKE stats (type/ave/delta) on step 1140000 - 2 0.956996 5.89769e-06 - 2 104.52 0.000546005 ----------------- Step 1140000 ----- CPU = 8350.9855 (sec) ---------------- -TotEng = -3291.0273 KinEng = 662.8506 Temp = 307.1445 -PotEng = -3953.8779 E_bond = 2.0494 E_angle = 1.4562 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5813 -E_coul = 27063.0387 E_long = -31774.0034 Press = 411.0400 -Volume = 10953.5741 + 2 0.956928 4.46236e-06 + 2 104.52 0.000423663 +---------------- Step 1140000 ----- CPU = 10853.8094 (sec) ---------------- +TotEng = -3338.6391 KinEng = 636.7471 Temp = 295.0490 +PotEng = -3975.3862 E_bond = 0.9807 E_angle = 0.2360 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9944 +E_coul = 27036.5180 E_long = -31749.1154 Press = -334.7681 +Volume = 10966.0342 SHAKE stats (type/ave/delta) on step 1145000 - 2 0.956965 7.23679e-06 - 2 104.52 0.000480246 ----------------- Step 1145000 ----- CPU = 8385.4188 (sec) ---------------- -TotEng = -3327.3424 KinEng = 609.8177 Temp = 282.5707 -PotEng = -3937.1600 E_bond = 1.1258 E_angle = 3.0794 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.5216 -E_coul = 27125.3249 E_long = -31776.2117 Press = -714.2215 -Volume = 11005.3237 + 2 0.957016 5.59148e-06 + 2 104.52 0.000449932 +---------------- Step 1145000 ----- CPU = 10898.4398 (sec) ---------------- +TotEng = -3303.6348 KinEng = 631.1783 Temp = 292.4686 +PotEng = -3934.8131 E_bond = 1.5793 E_angle = 1.8429 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.4651 +E_coul = 27086.1116 E_long = -31748.8119 Press = -511.7001 +Volume = 11067.2808 SHAKE stats (type/ave/delta) on step 1150000 - 2 0.957014 4.45954e-06 - 2 104.52 0.000452194 ----------------- Step 1150000 ----- CPU = 8419.9179 (sec) ---------------- -TotEng = -3303.6204 KinEng = 630.8484 Temp = 292.3157 -PotEng = -3934.4687 E_bond = 2.1734 E_angle = 1.2036 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.1867 -E_coul = 27097.0628 E_long = -31777.0952 Press = 454.7147 -Volume = 10765.3769 + 2 0.957045 4.99138e-06 + 2 104.52 0.000431356 +---------------- Step 1150000 ----- CPU = 10943.2765 (sec) ---------------- +TotEng = -3261.8119 KinEng = 665.2458 Temp = 308.2544 +PotEng = -3927.0577 E_bond = 1.7358 E_angle = 0.5469 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.5958 +E_coul = 27124.6552 E_long = -31750.5914 Press = -783.4571 +Volume = 11125.2622 SHAKE stats (type/ave/delta) on step 1155000 - 2 0.957032 1.37599e-05 - 2 104.52 0.00104902 ----------------- Step 1155000 ----- CPU = 8457.1403 (sec) ---------------- -TotEng = -3273.0766 KinEng = 631.1624 Temp = 292.4612 -PotEng = -3904.2389 E_bond = 2.4470 E_angle = 2.7373 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.5637 -E_coul = 27130.2134 E_long = -31777.2004 Press = 182.3951 -Volume = 11088.7698 + 2 0.957005 7.63902e-06 + 2 104.52 0.000536439 +---------------- Step 1155000 ----- CPU = 10990.4020 (sec) ---------------- +TotEng = -3334.6421 KinEng = 650.1904 Temp = 301.2782 +PotEng = -3984.8324 E_bond = 0.7491 E_angle = 1.2616 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.3031 +E_coul = 27032.0793 E_long = -31749.2256 Press = -356.2515 +Volume = 10748.2160 SHAKE stats (type/ave/delta) on step 1160000 - 2 0.956966 5.35101e-06 - 2 104.52 0.000366314 ----------------- Step 1160000 ----- CPU = 8494.0416 (sec) ---------------- -TotEng = -3310.6886 KinEng = 630.0748 Temp = 291.9573 -PotEng = -3940.7635 E_bond = 2.4125 E_angle = 1.6118 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.2175 -E_coul = 27079.8119 E_long = -31778.8171 Press = 225.3201 -Volume = 10989.0037 + 2 0.95699 8.72419e-06 + 2 104.52 0.000649018 +---------------- Step 1160000 ----- CPU = 11038.3687 (sec) ---------------- +TotEng = -3261.3324 KinEng = 664.6779 Temp = 307.9912 +PotEng = -3926.0103 E_bond = 1.3978 E_angle = 2.0693 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1734 +E_coul = 27063.5850 E_long = -31751.2358 Press = 322.7329 +Volume = 10977.3243 SHAKE stats (type/ave/delta) on step 1165000 - 2 0.956997 9.064e-06 - 2 104.52 0.000655081 ----------------- Step 1165000 ----- CPU = 8531.9872 (sec) ---------------- -TotEng = -3289.6845 KinEng = 627.2207 Temp = 290.6347 -PotEng = -3916.9052 E_bond = 1.2400 E_angle = 4.5706 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8698 -E_coul = 27108.6102 E_long = -31778.1958 Press = 287.7575 -Volume = 10885.1684 + 2 0.957011 5.21243e-06 + 2 104.52 0.000454136 +---------------- Step 1165000 ----- CPU = 11088.3178 (sec) ---------------- +TotEng = -3353.4947 KinEng = 621.8527 Temp = 288.1474 +PotEng = -3975.3474 E_bond = 1.3498 E_angle = 0.9705 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.9872 +E_coul = 27020.2453 E_long = -31752.9002 Press = -90.5482 +Volume = 10962.0876 SHAKE stats (type/ave/delta) on step 1170000 - 2 0.956979 4.69308e-06 - 2 104.52 0.000413619 ----------------- Step 1170000 ----- CPU = 8569.6737 (sec) ---------------- -TotEng = -3275.5233 KinEng = 653.0308 Temp = 302.5944 -PotEng = -3928.5541 E_bond = 0.9580 E_angle = 2.9762 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.5829 -E_coul = 27129.0225 E_long = -31778.0937 Press = -144.8136 -Volume = 10947.1835 + 2 0.956951 5.57238e-06 + 2 104.52 0.000463478 +---------------- Step 1170000 ----- CPU = 11137.0239 (sec) ---------------- +TotEng = -3261.1784 KinEng = 664.9614 Temp = 308.1226 +PotEng = -3926.1397 E_bond = 1.4976 E_angle = 4.1751 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.8051 +E_coul = 27022.4716 E_long = -31748.0891 Press = 947.7558 +Volume = 11078.6005 SHAKE stats (type/ave/delta) on step 1175000 - 2 0.957062 1.16855e-05 - 2 104.52 0.00119543 ----------------- Step 1175000 ----- CPU = 8606.9259 (sec) ---------------- -TotEng = -3319.4840 KinEng = 652.1361 Temp = 302.1797 -PotEng = -3971.6200 E_bond = 2.6970 E_angle = 3.4769 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.5830 -E_coul = 27055.0706 E_long = -31780.4476 Press = -303.0170 -Volume = 11121.7082 + 2 0.956971 4.63668e-06 + 2 104.52 0.000409176 +---------------- Step 1175000 ----- CPU = 11185.0555 (sec) ---------------- +TotEng = -3291.1494 KinEng = 632.4303 Temp = 293.0487 +PotEng = -3923.5797 E_bond = 0.3212 E_angle = 2.4686 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.2063 +E_coul = 27087.9220 E_long = -31751.4978 Press = 148.4481 +Volume = 10920.0387 SHAKE stats (type/ave/delta) on step 1180000 - 2 0.95698 4.62052e-06 - 2 104.52 0.000379013 ----------------- Step 1180000 ----- CPU = 8643.8348 (sec) ---------------- -TotEng = -3306.0023 KinEng = 622.8416 Temp = 288.6056 -PotEng = -3928.8439 E_bond = 0.4119 E_angle = 2.5608 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.7017 -E_coul = 27141.9566 E_long = -31778.4749 Press = -917.6684 -Volume = 11096.3230 + 2 0.957032 7.59366e-06 + 2 104.52 0.000917025 +---------------- Step 1180000 ----- CPU = 11232.7726 (sec) ---------------- +TotEng = -3372.1013 KinEng = 651.3440 Temp = 301.8127 +PotEng = -4023.4453 E_bond = 1.4052 E_angle = 2.1160 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.8601 +E_coul = 26959.1009 E_long = -31751.9275 Press = 59.2900 +Volume = 11066.6126 SHAKE stats (type/ave/delta) on step 1185000 - 2 0.956998 7.18642e-06 - 2 104.52 0.000606802 ----------------- Step 1185000 ----- CPU = 8681.2095 (sec) ---------------- -TotEng = -3299.6412 KinEng = 645.7567 Temp = 299.2238 -PotEng = -3945.3980 E_bond = 2.0428 E_angle = 3.2063 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.4041 -E_coul = 27053.4624 E_long = -31775.5136 Press = 869.6260 -Volume = 10946.4782 + 2 0.956961 1.36851e-05 + 2 104.52 0.0013335 +---------------- Step 1185000 ----- CPU = 11280.7930 (sec) ---------------- +TotEng = -3317.1973 KinEng = 637.4704 Temp = 295.3841 +PotEng = -3954.6677 E_bond = 0.3496 E_angle = 0.7534 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.1258 +E_coul = 27054.0114 E_long = -31746.9079 Press = -116.1790 +Volume = 11028.7381 SHAKE stats (type/ave/delta) on step 1190000 - 2 0.957007 7.8014e-06 - 2 104.52 0.000503106 ----------------- Step 1190000 ----- CPU = 8716.9968 (sec) ---------------- -TotEng = -3328.7847 KinEng = 641.4708 Temp = 297.2378 -PotEng = -3970.2555 E_bond = 1.1562 E_angle = 2.0518 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3062 -E_coul = 27054.0665 E_long = -31777.8361 Press = 99.1399 -Volume = 10896.9526 + 2 0.95701 5.1605e-06 + 2 104.52 0.000415532 +---------------- Step 1190000 ----- CPU = 11328.6364 (sec) ---------------- +TotEng = -3295.3259 KinEng = 660.4940 Temp = 306.0525 +PotEng = -3955.8198 E_bond = 1.3223 E_angle = 2.5837 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.4612 +E_coul = 27086.9622 E_long = -31750.1493 Press = -993.6671 +Volume = 10970.0784 SHAKE stats (type/ave/delta) on step 1195000 - 2 0.957028 6.73467e-06 - 2 104.52 0.000615948 ----------------- Step 1195000 ----- CPU = 8753.7996 (sec) ---------------- -TotEng = -3314.1908 KinEng = 656.1051 Temp = 304.0189 -PotEng = -3970.2959 E_bond = 1.9234 E_angle = 1.1689 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.1943 -E_coul = 27101.4957 E_long = -31777.0781 Press = -390.4398 -Volume = 10791.2750 + 2 0.956959 8.29341e-06 + 2 104.52 0.000566916 +---------------- Step 1195000 ----- CPU = 11376.8291 (sec) ---------------- +TotEng = -3335.9876 KinEng = 626.6940 Temp = 290.3907 +PotEng = -3962.6816 E_bond = 1.1360 E_angle = 2.1837 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5904 +E_coul = 27039.7876 E_long = -31750.3793 Press = 272.1800 +Volume = 10688.7919 SHAKE stats (type/ave/delta) on step 1200000 - 2 0.956973 5.65321e-06 - 2 104.52 0.00045933 ----------------- Step 1200000 ----- CPU = 8790.0638 (sec) ---------------- -TotEng = -3274.0099 KinEng = 647.0059 Temp = 299.8026 -PotEng = -3921.0158 E_bond = 1.4259 E_angle = 1.5952 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.8061 -E_coul = 27098.2704 E_long = -31779.1134 Press = 922.0343 -Volume = 10720.7330 + 2 0.956984 6.50927e-06 + 2 104.52 0.000465515 +---------------- Step 1200000 ----- CPU = 11426.1606 (sec) ---------------- +TotEng = -3317.0459 KinEng = 655.0371 Temp = 303.5240 +PotEng = -3972.0830 E_bond = 1.5728 E_angle = 2.2441 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.9021 +E_coul = 26997.6612 E_long = -31751.4632 Press = 521.6406 +Volume = 11018.2020 SHAKE stats (type/ave/delta) on step 1205000 - 2 0.956979 4.47556e-06 - 2 104.52 0.000359221 ----------------- Step 1205000 ----- CPU = 8826.5915 (sec) ---------------- -TotEng = -3308.0947 KinEng = 647.6212 Temp = 300.0877 -PotEng = -3955.7159 E_bond = 1.2981 E_angle = 1.1119 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6169 -E_coul = 27086.6287 E_long = -31778.3714 Press = -140.9547 -Volume = 10996.6452 + 2 0.957085 7.16349e-06 + 2 104.52 0.000885415 +---------------- Step 1205000 ----- CPU = 11473.6828 (sec) ---------------- +TotEng = -3304.8201 KinEng = 656.1966 Temp = 304.0613 +PotEng = -3961.0167 E_bond = 1.5691 E_angle = 0.5964 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9499 +E_coul = 27056.6531 E_long = -31748.7852 Press = -820.6333 +Volume = 11162.0074 SHAKE stats (type/ave/delta) on step 1210000 - 2 0.957009 1.60988e-05 - 2 104.52 0.00116504 ----------------- Step 1210000 ----- CPU = 8864.3365 (sec) ---------------- -TotEng = -3294.1623 KinEng = 668.0672 Temp = 309.5617 -PotEng = -3962.2294 E_bond = 1.7379 E_angle = 0.3209 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.3632 -E_coul = 27058.0880 E_long = -31778.7394 Press = -11.5792 -Volume = 11121.7055 + 2 0.956996 6.78825e-06 + 2 104.52 0.000702966 +---------------- Step 1210000 ----- CPU = 11522.0816 (sec) ---------------- +TotEng = -3282.7276 KinEng = 656.6493 Temp = 304.2710 +PotEng = -3939.3769 E_bond = 1.2561 E_angle = 4.1062 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.2120 +E_coul = 27071.3814 E_long = -31750.3326 Press = 104.6074 +Volume = 10903.9445 SHAKE stats (type/ave/delta) on step 1215000 - 2 0.957043 5.3951e-06 - 2 104.52 0.000480972 ----------------- Step 1215000 ----- CPU = 8901.7650 (sec) ---------------- -TotEng = -3284.1280 KinEng = 649.5919 Temp = 301.0009 -PotEng = -3933.7200 E_bond = 1.5967 E_angle = 1.1473 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.6511 -E_coul = 27092.4046 E_long = -31777.5197 Press = 523.2894 -Volume = 10724.4826 + 2 0.957061 4.1807e-06 + 2 104.52 0.000387886 +---------------- Step 1215000 ----- CPU = 11569.9821 (sec) ---------------- +TotEng = -3357.7243 KinEng = 633.2560 Temp = 293.4313 +PotEng = -3990.9803 E_bond = 0.4823 E_angle = 2.1463 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.9451 +E_coul = 26973.6088 E_long = -31751.1627 Press = 483.5038 +Volume = 10933.1109 SHAKE stats (type/ave/delta) on step 1220000 - 2 0.956989 5.21359e-06 - 2 104.52 0.000419975 ----------------- Step 1220000 ----- CPU = 8938.1556 (sec) ---------------- -TotEng = -3199.9082 KinEng = 648.3210 Temp = 300.4119 -PotEng = -3848.2292 E_bond = 1.6076 E_angle = 0.6237 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.7017 -E_coul = 27224.7727 E_long = -31776.9348 Press = 351.7423 -Volume = 10826.4309 + 2 0.957051 1.41242e-05 + 2 104.52 0.000920298 +---------------- Step 1220000 ----- CPU = 11618.4477 (sec) ---------------- +TotEng = -3255.4799 KinEng = 641.7280 Temp = 297.3570 +PotEng = -3897.2079 E_bond = 1.3883 E_angle = 3.2882 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 659.1989 +E_coul = 27189.0557 E_long = -31750.1390 Press = -1594.7185 +Volume = 11301.9795 SHAKE stats (type/ave/delta) on step 1225000 - 2 0.957005 9.76984e-06 - 2 104.52 0.000719888 ----------------- Step 1225000 ----- CPU = 8975.0017 (sec) ---------------- -TotEng = -3217.2355 KinEng = 651.2446 Temp = 301.7667 -PotEng = -3868.4802 E_bond = 1.3248 E_angle = 0.7492 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.6238 -E_coul = 27188.0048 E_long = -31775.1827 Press = 364.0167 -Volume = 10985.9613 + 2 0.956963 4.5409e-06 + 2 104.52 0.000395432 +---------------- Step 1225000 ----- CPU = 11666.4797 (sec) ---------------- +TotEng = -3365.0861 KinEng = 636.0923 Temp = 294.7456 +PotEng = -4001.1784 E_bond = 1.2799 E_angle = 0.7388 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.8615 +E_coul = 26980.3114 E_long = -31750.3701 Press = -154.0587 +Volume = 11181.6769 SHAKE stats (type/ave/delta) on step 1230000 - 2 0.956995 7.32696e-06 - 2 104.52 0.000634344 ----------------- Step 1230000 ----- CPU = 9012.5039 (sec) ---------------- -TotEng = -3351.6433 KinEng = 612.5883 Temp = 283.8545 -PotEng = -3964.2316 E_bond = 2.0270 E_angle = 1.9521 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.6105 -E_coul = 27042.7045 E_long = -31777.5257 Press = 300.6189 -Volume = 10992.6664 + 2 0.957026 6.66636e-06 + 2 104.52 0.000524252 +---------------- Step 1230000 ----- CPU = 11714.7166 (sec) ---------------- +TotEng = -3310.0127 KinEng = 643.6517 Temp = 298.2484 +PotEng = -3953.6644 E_bond = 2.0536 E_angle = 1.2718 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.3508 +E_coul = 27041.5413 E_long = -31751.8819 Press = 143.3935 +Volume = 10906.6468 SHAKE stats (type/ave/delta) on step 1235000 - 2 0.957017 6.7392e-06 - 2 104.52 0.00042494 ----------------- Step 1235000 ----- CPU = 9049.9886 (sec) ---------------- -TotEng = -3339.5163 KinEng = 604.6574 Temp = 280.1796 -PotEng = -3944.1737 E_bond = 2.5009 E_angle = 2.1560 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3366 -E_coul = 27066.0386 E_long = -31776.2057 Press = 9.3084 -Volume = 10997.9721 + 2 0.956986 3.97912e-06 + 2 104.52 0.000425625 +---------------- Step 1235000 ----- CPU = 11762.3487 (sec) ---------------- +TotEng = -3258.7947 KinEng = 644.2590 Temp = 298.5297 +PotEng = -3903.0537 E_bond = 1.0599 E_angle = 0.8199 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8089 +E_coul = 27113.4748 E_long = -31749.2171 Press = 504.9685 +Volume = 10817.8543 SHAKE stats (type/ave/delta) on step 1240000 - 2 0.957035 1.14566e-05 - 2 104.52 0.000781189 ----------------- Step 1240000 ----- CPU = 9086.6852 (sec) ---------------- -TotEng = -3310.2213 KinEng = 621.0035 Temp = 287.7539 -PotEng = -3931.2248 E_bond = 1.9960 E_angle = 1.2494 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.5961 -E_coul = 27061.8094 E_long = -31777.8757 Press = 665.4123 -Volume = 11051.8864 + 2 0.95696 4.62146e-06 + 2 104.52 0.000474269 +---------------- Step 1240000 ----- CPU = 11810.0761 (sec) ---------------- +TotEng = -3321.9352 KinEng = 632.6850 Temp = 293.1667 +PotEng = -3954.6202 E_bond = 0.4570 E_angle = 2.1397 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3594 +E_coul = 27028.5207 E_long = -31747.0969 Press = 52.2031 +Volume = 11157.3839 SHAKE stats (type/ave/delta) on step 1245000 - 2 0.957018 4.72952e-06 - 2 104.52 0.000359372 ----------------- Step 1245000 ----- CPU = 9124.2832 (sec) ---------------- -TotEng = -3281.6812 KinEng = 636.0562 Temp = 294.7288 -PotEng = -3917.7374 E_bond = 1.3392 E_angle = 1.2514 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.3049 -E_coul = 27170.4468 E_long = -31777.0796 Press = -1198.2937 -Volume = 11026.3794 + 2 0.95694 4.88043e-06 + 2 104.52 0.000442675 +---------------- Step 1245000 ----- CPU = 11857.4141 (sec) ---------------- +TotEng = -3285.1872 KinEng = 638.2041 Temp = 295.7241 +PotEng = -3923.3913 E_bond = 2.7401 E_angle = 1.3147 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.5326 +E_coul = 27006.5758 E_long = -31749.5544 Press = 2157.7216 +Volume = 10792.4832 SHAKE stats (type/ave/delta) on step 1250000 - 2 0.956976 1.64652e-05 - 2 104.52 0.00113765 ----------------- Step 1250000 ----- CPU = 9162.4949 (sec) ---------------- -TotEng = -3277.0099 KinEng = 614.2103 Temp = 284.6061 -PotEng = -3891.2202 E_bond = 2.3067 E_angle = 1.5721 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3630 -E_coul = 27122.8094 E_long = -31779.2715 Press = 1055.1147 -Volume = 10906.8203 + 2 0.957017 6.02504e-06 + 2 104.52 0.000754389 +---------------- Step 1250000 ----- CPU = 11906.3097 (sec) ---------------- +TotEng = -3259.9410 KinEng = 683.3175 Temp = 316.6283 +PotEng = -3943.2585 E_bond = 1.8828 E_angle = 1.9251 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.9820 +E_coul = 27107.0628 E_long = -31749.1111 Press = -1276.7644 +Volume = 11256.7024 SHAKE stats (type/ave/delta) on step 1255000 - 2 0.956976 5.0749e-06 - 2 104.52 0.000429086 ----------------- Step 1255000 ----- CPU = 9197.3619 (sec) ---------------- -TotEng = -3314.5994 KinEng = 631.2101 Temp = 292.4833 -PotEng = -3945.8095 E_bond = 2.9839 E_angle = 1.9866 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.8963 -E_coul = 27049.8452 E_long = -31775.5215 Press = 704.9196 -Volume = 11020.8929 + 2 0.956944 5.73221e-06 + 2 104.52 0.000512162 +---------------- Step 1255000 ----- CPU = 11952.6051 (sec) ---------------- +TotEng = -3322.7220 KinEng = 598.0668 Temp = 277.1257 +PotEng = -3920.7888 E_bond = 0.8264 E_angle = 0.9598 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.7954 +E_coul = 27034.0303 E_long = -31749.4006 Press = 1195.7538 +Volume = 10961.1943 SHAKE stats (type/ave/delta) on step 1260000 - 2 0.957035 6.92241e-06 - 2 104.52 0.000586945 ----------------- Step 1260000 ----- CPU = 9232.6798 (sec) ---------------- -TotEng = -3285.7007 KinEng = 664.2414 Temp = 307.7890 -PotEng = -3949.9421 E_bond = 2.6541 E_angle = 1.1814 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5653 -E_coul = 27082.1945 E_long = -31780.5374 Press = 309.5139 -Volume = 10708.5645 + 2 0.95701 4.57533e-06 + 2 104.52 0.000425509 +---------------- Step 1260000 ----- CPU = 11997.8889 (sec) ---------------- +TotEng = -3301.1590 KinEng = 639.7193 Temp = 296.4262 +PotEng = -3940.8783 E_bond = 0.8955 E_angle = 1.3816 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.3087 +E_coul = 27058.7858 E_long = -31749.2500 Press = -359.7052 +Volume = 11371.4725 SHAKE stats (type/ave/delta) on step 1265000 - 2 0.957006 1.03946e-05 - 2 104.52 0.000702051 ----------------- Step 1265000 ----- CPU = 9268.1928 (sec) ---------------- -TotEng = -3329.4148 KinEng = 642.5264 Temp = 297.7269 -PotEng = -3971.9411 E_bond = 2.0170 E_angle = 1.4960 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.8434 -E_coul = 27034.2522 E_long = -31780.5497 Press = 616.3274 -Volume = 10874.9939 + 2 0.957038 5.37716e-06 + 2 104.52 0.000444214 +---------------- Step 1265000 ----- CPU = 12042.4379 (sec) ---------------- +TotEng = -3343.2203 KinEng = 610.4658 Temp = 282.8710 +PotEng = -3953.6862 E_bond = 0.9407 E_angle = 0.3804 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.7994 +E_coul = 27066.4719 E_long = -31752.2784 Press = -247.0877 +Volume = 11038.4773 SHAKE stats (type/ave/delta) on step 1270000 - 2 0.956979 5.3085e-06 - 2 104.52 0.000393619 ----------------- Step 1270000 ----- CPU = 9302.9882 (sec) ---------------- -TotEng = -3301.7801 KinEng = 672.0425 Temp = 311.4038 -PotEng = -3973.8226 E_bond = 1.3581 E_angle = 2.1226 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.0798 -E_coul = 27018.0267 E_long = -31775.4098 Press = 316.1581 -Volume = 11111.8679 + 2 0.957036 5.30035e-06 + 2 104.52 0.000432439 +---------------- Step 1270000 ----- CPU = 12087.6864 (sec) ---------------- +TotEng = -3251.6893 KinEng = 659.4576 Temp = 305.5723 +PotEng = -3911.1469 E_bond = 1.7457 E_angle = 0.8366 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.3916 +E_coul = 27100.5383 E_long = -31746.6591 Press = -29.8757 +Volume = 11042.6669 SHAKE stats (type/ave/delta) on step 1275000 - 2 0.956958 9.41844e-06 - 2 104.52 0.000886032 ----------------- Step 1275000 ----- CPU = 9338.4597 (sec) ---------------- -TotEng = -3363.3773 KinEng = 668.6537 Temp = 309.8335 -PotEng = -4032.0310 E_bond = 0.8389 E_angle = 1.4900 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.0113 -E_coul = 26969.4933 E_long = -31777.8644 Press = 195.8833 -Volume = 10849.9342 + 2 0.956996 1.08694e-05 + 2 104.52 0.00150776 +---------------- Step 1275000 ----- CPU = 12132.1298 (sec) ---------------- +TotEng = -3338.1934 KinEng = 651.4811 Temp = 301.8763 +PotEng = -3989.6745 E_bond = 1.7297 E_angle = 1.6342 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2290 +E_coul = 26993.0450 E_long = -31751.3125 Press = 304.9711 +Volume = 10948.6278 SHAKE stats (type/ave/delta) on step 1280000 - 2 0.957026 9.69516e-06 - 2 104.52 0.000735339 ----------------- Step 1280000 ----- CPU = 9375.8480 (sec) ---------------- -TotEng = -3298.5728 KinEng = 630.8016 Temp = 292.2940 -PotEng = -3929.3744 E_bond = 1.2893 E_angle = 1.4895 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.1183 -E_coul = 27076.8966 E_long = -31779.1681 Press = 404.4133 -Volume = 11031.6108 + 2 0.957037 6.61675e-06 + 2 104.52 0.000608636 +---------------- Step 1280000 ----- CPU = 12178.5660 (sec) ---------------- +TotEng = -3326.3050 KinEng = 653.0028 Temp = 302.5814 +PotEng = -3979.3078 E_bond = 0.1847 E_angle = 2.4527 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7021 +E_coul = 27017.6755 E_long = -31749.3228 Press = -66.5233 +Volume = 10976.7046 SHAKE stats (type/ave/delta) on step 1285000 - 2 0.957061 7.39918e-06 - 2 104.52 0.000843903 ----------------- Step 1285000 ----- CPU = 9413.3411 (sec) ---------------- -TotEng = -3352.8843 KinEng = 629.8271 Temp = 291.8425 -PotEng = -3982.7114 E_bond = 0.8563 E_angle = 2.3585 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.4748 -E_coul = 27064.4703 E_long = -31778.8714 Press = -401.7517 -Volume = 10775.2419 + 2 0.957029 8.66155e-06 + 2 104.52 0.000706229 +---------------- Step 1285000 ----- CPU = 12225.3534 (sec) ---------------- +TotEng = -3319.1122 KinEng = 649.1125 Temp = 300.7787 +PotEng = -3968.2248 E_bond = 3.4179 E_angle = 3.9623 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.3833 +E_coul = 27020.0287 E_long = -31749.0169 Press = 443.4767 +Volume = 10819.8678 SHAKE stats (type/ave/delta) on step 1290000 - 2 0.957001 6.97869e-06 - 2 104.52 0.000434787 ----------------- Step 1290000 ----- CPU = 9451.1047 (sec) ---------------- -TotEng = -3321.4999 KinEng = 650.5350 Temp = 301.4379 -PotEng = -3972.0349 E_bond = 1.4935 E_angle = 0.6509 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.1258 -E_coul = 27039.8775 E_long = -31779.1825 Press = 198.0743 -Volume = 10938.3497 + 2 0.956993 5.46954e-06 + 2 104.52 0.000460244 +---------------- Step 1290000 ----- CPU = 12273.5787 (sec) ---------------- +TotEng = -3281.0973 KinEng = 664.1013 Temp = 307.7241 +PotEng = -3945.1987 E_bond = 1.4381 E_angle = 2.3472 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2821 +E_coul = 27058.7679 E_long = -31747.0339 Press = 51.8457 +Volume = 10906.5445 SHAKE stats (type/ave/delta) on step 1295000 - 2 0.956973 4.95558e-06 - 2 104.52 0.000419218 ----------------- Step 1295000 ----- CPU = 9488.1127 (sec) ---------------- -TotEng = -3310.4760 KinEng = 640.2206 Temp = 296.6585 -PotEng = -3950.6967 E_bond = 1.4063 E_angle = 0.7616 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.9913 -E_coul = 27059.0540 E_long = -31780.9099 Press = 207.0384 -Volume = 11144.5024 + 2 0.956983 8.85868e-06 + 2 104.52 0.000633305 +---------------- Step 1295000 ----- CPU = 12320.9886 (sec) ---------------- +TotEng = -3261.3624 KinEng = 636.1093 Temp = 294.7535 +PotEng = -3897.4717 E_bond = 2.0511 E_angle = 1.8284 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0610 +E_coul = 27088.7022 E_long = -31748.1144 Press = 234.6563 +Volume = 11071.1634 SHAKE stats (type/ave/delta) on step 1300000 - 2 0.956999 1.07536e-05 - 2 104.52 0.000897426 ----------------- Step 1300000 ----- CPU = 9525.6464 (sec) ---------------- -TotEng = -3341.7492 KinEng = 659.7174 Temp = 305.6927 -PotEng = -4001.4665 E_bond = 0.8383 E_angle = 0.6777 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.4815 -E_coul = 27011.8945 E_long = -31778.3586 Press = -131.8356 -Volume = 11078.7730 + 2 0.957037 4.23642e-06 + 2 104.52 0.000436968 +---------------- Step 1300000 ----- CPU = 12369.1463 (sec) ---------------- +TotEng = -3316.9083 KinEng = 627.1995 Temp = 290.6249 +PotEng = -3944.1078 E_bond = 1.0020 E_angle = 1.6467 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.9330 +E_coul = 27080.7455 E_long = -31750.4351 Press = 28.9985 +Volume = 10687.2292 SHAKE stats (type/ave/delta) on step 1305000 - 2 0.956966 7.57349e-06 - 2 104.52 0.000645196 ----------------- Step 1305000 ----- CPU = 9563.5597 (sec) ---------------- -TotEng = -3354.3136 KinEng = 650.2690 Temp = 301.3146 -PotEng = -4004.5826 E_bond = 1.6239 E_angle = 1.7256 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.4212 -E_coul = 27014.6958 E_long = -31779.0491 Press = -239.0351 -Volume = 10931.7368 + 2 0.957025 8.73389e-06 + 2 104.52 0.000523504 +---------------- Step 1305000 ----- CPU = 12416.6739 (sec) ---------------- +TotEng = -3258.3101 KinEng = 672.4407 Temp = 311.5883 +PotEng = -3930.7508 E_bond = 3.4825 E_angle = 1.3569 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.7914 +E_coul = 27047.0490 E_long = -31748.4306 Press = 1094.9925 +Volume = 10826.1367 SHAKE stats (type/ave/delta) on step 1310000 - 2 0.95704 1.14254e-05 - 2 104.52 0.00160632 ----------------- Step 1310000 ----- CPU = 9600.3388 (sec) ---------------- -TotEng = -3262.0088 KinEng = 660.0662 Temp = 305.8543 -PotEng = -3922.0750 E_bond = 0.6475 E_angle = 0.6389 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1074 -E_coul = 27121.5452 E_long = -31780.0139 Press = -332.9019 -Volume = 11230.6941 + 2 0.957019 5.45085e-06 + 2 104.52 0.000385284 +---------------- Step 1310000 ----- CPU = 12463.0891 (sec) ---------------- +TotEng = -3303.7165 KinEng = 644.3432 Temp = 298.5688 +PotEng = -3948.0597 E_bond = 0.3734 E_angle = 4.2071 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1059 +E_coul = 27052.8952 E_long = -31748.6414 Press = -117.1491 +Volume = 11182.4002 SHAKE stats (type/ave/delta) on step 1315000 - 2 0.956957 1.01071e-05 - 2 104.52 0.000686048 ----------------- Step 1315000 ----- CPU = 9637.1481 (sec) ---------------- -TotEng = -3302.2000 KinEng = 662.7274 Temp = 307.0874 -PotEng = -3964.9274 E_bond = 0.6258 E_angle = 0.7063 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.1350 -E_coul = 27091.8865 E_long = -31777.2810 Press = -412.4666 -Volume = 10888.6491 + 2 0.956987 6.34973e-06 + 2 104.52 0.000666287 +---------------- Step 1315000 ----- CPU = 12510.2977 (sec) ---------------- +TotEng = -3281.4033 KinEng = 691.0059 Temp = 320.1908 +PotEng = -3972.4091 E_bond = 0.2597 E_angle = 2.4057 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.7140 +E_coul = 27083.5512 E_long = -31752.3397 Press = -553.4778 +Volume = 10683.2183 SHAKE stats (type/ave/delta) on step 1320000 - 2 0.956983 8.37412e-06 - 2 104.52 0.000738638 ----------------- Step 1320000 ----- CPU = 9675.2831 (sec) ---------------- -TotEng = -3277.0617 KinEng = 642.5276 Temp = 297.7275 -PotEng = -3919.5893 E_bond = 0.7480 E_angle = 0.9400 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.3490 -E_coul = 27144.5582 E_long = -31778.1843 Press = -355.8482 -Volume = 10943.4723 + 2 0.956996 8.44592e-06 + 2 104.52 0.000813971 +---------------- Step 1320000 ----- CPU = 12558.8225 (sec) ---------------- +TotEng = -3326.0491 KinEng = 625.0307 Temp = 289.6199 +PotEng = -3951.0797 E_bond = 0.4896 E_angle = 1.0179 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3623 +E_coul = 27069.9298 E_long = -31748.8793 Press = -253.3660 +Volume = 10832.6919 SHAKE stats (type/ave/delta) on step 1325000 - 2 0.956989 5.72322e-06 - 2 104.52 0.000422744 ----------------- Step 1325000 ----- CPU = 9712.3566 (sec) ---------------- -TotEng = -3330.4794 KinEng = 625.3888 Temp = 289.7859 -PotEng = -3955.8682 E_bond = 0.5229 E_angle = 1.0541 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.7330 -E_coul = 27045.4554 E_long = -31776.6336 Press = 719.1988 -Volume = 10965.4607 + 2 0.957023 8.05827e-06 + 2 104.52 0.000442147 +---------------- Step 1325000 ----- CPU = 12606.5548 (sec) ---------------- +TotEng = -3320.2129 KinEng = 629.4258 Temp = 291.6565 +PotEng = -3949.6387 E_bond = 0.7271 E_angle = 1.2776 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.1749 +E_coul = 27102.6260 E_long = -31749.4443 Press = -787.7392 +Volume = 10899.8909 SHAKE stats (type/ave/delta) on step 1330000 - 2 0.957049 5.60489e-06 - 2 104.52 0.000486643 ----------------- Step 1330000 ----- CPU = 9749.9959 (sec) ---------------- -TotEng = -3334.2805 KinEng = 604.6417 Temp = 280.1723 -PotEng = -3938.9223 E_bond = 1.4919 E_angle = 1.5990 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.6816 -E_coul = 27051.1007 E_long = -31777.7955 Press = 835.5853 -Volume = 10926.9311 + 2 0.956998 1.3782e-05 + 2 104.52 0.00152939 +---------------- Step 1330000 ----- CPU = 12655.0953 (sec) ---------------- +TotEng = -3197.2413 KinEng = 668.1329 Temp = 309.5922 +PotEng = -3865.3742 E_bond = 1.0343 E_angle = 2.0556 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.1184 +E_coul = 27145.7380 E_long = -31750.3206 Press = 835.7960 +Volume = 10836.2199 SHAKE stats (type/ave/delta) on step 1335000 - 2 0.956983 5.02413e-06 - 2 104.52 0.000453914 ----------------- Step 1335000 ----- CPU = 9786.9658 (sec) ---------------- -TotEng = -3315.9380 KinEng = 680.0055 Temp = 315.0936 -PotEng = -3995.9434 E_bond = 0.6809 E_angle = 2.7212 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 826.0148 -E_coul = 26952.8596 E_long = -31778.2199 Press = 1850.0922 -Volume = 10742.0782 + 2 0.957009 5.90827e-06 + 2 104.52 0.00066131 +---------------- Step 1335000 ----- CPU = 12703.9508 (sec) ---------------- +TotEng = -3287.3761 KinEng = 661.6714 Temp = 306.5981 +PotEng = -3949.0475 E_bond = 0.6744 E_angle = 2.1128 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8723 +E_coul = 27044.5897 E_long = -31749.2967 Press = 140.2236 +Volume = 10955.3027 SHAKE stats (type/ave/delta) on step 1340000 - 2 0.957041 7.40823e-06 - 2 104.52 0.000564372 ----------------- Step 1340000 ----- CPU = 9824.3082 (sec) ---------------- -TotEng = -3297.5036 KinEng = 651.0128 Temp = 301.6592 -PotEng = -3948.5164 E_bond = 0.0934 E_angle = 1.0011 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.7424 -E_coul = 27089.3874 E_long = -31778.7408 Press = -363.7785 -Volume = 11234.7941 + 2 0.956998 4.46734e-06 + 2 104.52 0.000399413 +---------------- Step 1340000 ----- CPU = 12751.7119 (sec) ---------------- +TotEng = -3282.4332 KinEng = 645.4671 Temp = 299.0896 +PotEng = -3927.9003 E_bond = 0.4355 E_angle = 1.7185 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.6453 +E_coul = 27043.7565 E_long = -31746.4561 Press = 930.0643 +Volume = 10955.1647 SHAKE stats (type/ave/delta) on step 1345000 - 2 0.957076 8.15725e-06 - 2 104.52 0.000537353 ----------------- Step 1345000 ----- CPU = 9861.6903 (sec) ---------------- -TotEng = -3320.6854 KinEng = 631.4445 Temp = 292.5919 -PotEng = -3952.1300 E_bond = 1.2046 E_angle = 1.7833 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.7100 -E_coul = 27022.5038 E_long = -31777.3316 Press = 688.7088 -Volume = 11181.3941 + 2 0.957032 5.74289e-06 + 2 104.52 0.000572858 +---------------- Step 1345000 ----- CPU = 12800.5867 (sec) ---------------- +TotEng = -3268.3022 KinEng = 664.4257 Temp = 307.8744 +PotEng = -3932.7279 E_bond = 0.7676 E_angle = 0.7714 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.5113 +E_coul = 27053.8026 E_long = -31748.5807 Press = 713.3397 +Volume = 10870.4217 SHAKE stats (type/ave/delta) on step 1350000 - 2 0.957035 6.30215e-06 - 2 104.52 0.000699123 ----------------- Step 1350000 ----- CPU = 9898.7853 (sec) ---------------- -TotEng = -3308.7462 KinEng = 626.1981 Temp = 290.1609 -PotEng = -3934.9443 E_bond = 1.8371 E_angle = 1.3127 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.0791 -E_coul = 27131.6561 E_long = -31779.8293 Press = -752.8979 -Volume = 11128.7404 + 2 0.957015 1.057e-05 + 2 104.52 0.00131278 +---------------- Step 1350000 ----- CPU = 12849.1084 (sec) ---------------- +TotEng = -3297.7468 KinEng = 659.1621 Temp = 305.4354 +PotEng = -3956.9089 E_bond = 1.3216 E_angle = 1.0441 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.0076 +E_coul = 27036.9486 E_long = -31749.2309 Press = 68.3715 +Volume = 10987.2411 SHAKE stats (type/ave/delta) on step 1355000 - 2 0.956964 3.9744e-06 - 2 104.52 0.000409645 ----------------- Step 1355000 ----- CPU = 9935.9231 (sec) ---------------- -TotEng = -3319.7792 KinEng = 658.7957 Temp = 305.2656 -PotEng = -3978.5749 E_bond = 1.4559 E_angle = 1.4849 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.6843 -E_coul = 27033.0521 E_long = -31778.2521 Press = 199.1106 -Volume = 10942.1382 + 2 0.957021 6.52641e-06 + 2 104.52 0.000556518 +---------------- Step 1355000 ----- CPU = 12897.8150 (sec) ---------------- +TotEng = -3254.2578 KinEng = 670.3333 Temp = 310.6118 +PotEng = -3924.5911 E_bond = 1.3447 E_angle = 2.7018 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.2674 +E_coul = 27009.5046 E_long = -31746.4097 Press = 1026.5810 +Volume = 11306.7495 SHAKE stats (type/ave/delta) on step 1360000 - 2 0.956963 7.14905e-06 - 2 104.52 0.000595199 ----------------- Step 1360000 ----- CPU = 9973.5682 (sec) ---------------- -TotEng = -3256.5470 KinEng = 676.9979 Temp = 313.7000 -PotEng = -3933.5449 E_bond = 1.8403 E_angle = 0.6920 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.7981 -E_coul = 27105.0027 E_long = -31779.8780 Press = 546.4159 -Volume = 10715.8167 + 2 0.956983 7.37077e-06 + 2 104.52 0.000632053 +---------------- Step 1360000 ----- CPU = 12947.5874 (sec) ---------------- +TotEng = -3290.7086 KinEng = 627.2842 Temp = 290.6642 +PotEng = -3917.9928 E_bond = 0.5730 E_angle = 1.7904 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.6058 +E_coul = 27081.9153 E_long = -31746.8773 Press = 372.4716 +Volume = 10943.1142 SHAKE stats (type/ave/delta) on step 1365000 - 2 0.957024 1.4921e-05 - 2 104.52 0.00163427 ----------------- Step 1365000 ----- CPU = 10010.4257 (sec) ---------------- -TotEng = -3293.0694 KinEng = 629.8834 Temp = 291.8685 -PotEng = -3922.9527 E_bond = 1.4070 E_angle = 2.6170 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.4136 -E_coul = 27124.5288 E_long = -31775.9191 Press = -44.2977 -Volume = 10873.1960 + 2 0.956951 8.49816e-06 + 2 104.52 0.000560437 +---------------- Step 1365000 ----- CPU = 12996.0102 (sec) ---------------- +TotEng = -3365.2507 KinEng = 646.1777 Temp = 299.4188 +PotEng = -4011.4284 E_bond = 1.1696 E_angle = 2.0133 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.6075 +E_coul = 26939.4381 E_long = -31749.6568 Press = 718.7840 +Volume = 10670.0230 SHAKE stats (type/ave/delta) on step 1370000 - 2 0.957026 9.79919e-06 - 2 104.52 0.000773351 ----------------- Step 1370000 ----- CPU = 10047.7975 (sec) ---------------- -TotEng = -3308.2779 KinEng = 619.2408 Temp = 286.9371 -PotEng = -3927.5187 E_bond = 0.8759 E_angle = 1.1676 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6835 -E_coul = 27123.0957 E_long = -31779.3414 Press = -113.5020 -Volume = 11000.1192 + 2 0.956994 8.62122e-06 + 2 104.52 0.000632004 +---------------- Step 1370000 ----- CPU = 13043.7974 (sec) ---------------- +TotEng = -3300.3484 KinEng = 630.0056 Temp = 291.9252 +PotEng = -3930.3541 E_bond = 0.5396 E_angle = 1.0367 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9088 +E_coul = 27088.1187 E_long = -31751.9578 Press = 151.5372 +Volume = 10906.7120 SHAKE stats (type/ave/delta) on step 1375000 - 2 0.956969 8.89552e-06 - 2 104.52 0.000558523 ----------------- Step 1375000 ----- CPU = 10085.9521 (sec) ---------------- -TotEng = -3259.2810 KinEng = 626.7517 Temp = 290.4174 -PotEng = -3886.0327 E_bond = 1.6942 E_angle = 1.1068 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.7064 -E_coul = 27131.1397 E_long = -31771.6797 Press = 673.9235 -Volume = 11007.9729 + 2 0.956982 1.15041e-05 + 2 104.52 0.000943201 +---------------- Step 1375000 ----- CPU = 13091.8964 (sec) ---------------- +TotEng = -3332.7540 KinEng = 642.8612 Temp = 297.8821 +PotEng = -3975.6153 E_bond = 1.0024 E_angle = 2.3956 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.9437 +E_coul = 26989.2911 E_long = -31752.2481 Press = 556.4950 +Volume = 10883.4704 SHAKE stats (type/ave/delta) on step 1380000 - 2 0.957029 5.89316e-06 - 2 104.52 0.000503975 ----------------- Step 1380000 ----- CPU = 10121.4511 (sec) ---------------- -TotEng = -3332.2681 KinEng = 625.0822 Temp = 289.6438 -PotEng = -3957.3503 E_bond = 0.5978 E_angle = 1.8972 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.8653 -E_coul = 27017.8138 E_long = -31779.5245 Press = 1477.4059 -Volume = 10837.3874 + 2 0.956988 5.99396e-06 + 2 104.52 0.000439259 +---------------- Step 1380000 ----- CPU = 13137.3150 (sec) ---------------- +TotEng = -3308.6774 KinEng = 625.5606 Temp = 289.8655 +PotEng = -3934.2379 E_bond = 0.5501 E_angle = 1.7792 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.9271 +E_coul = 27044.5683 E_long = -31749.0627 Press = 934.2878 +Volume = 10947.4042 SHAKE stats (type/ave/delta) on step 1385000 - 2 0.95696 1.17221e-05 - 2 104.52 0.00111605 ----------------- Step 1385000 ----- CPU = 10155.9662 (sec) ---------------- -TotEng = -3267.4407 KinEng = 659.9039 Temp = 305.7791 -PotEng = -3927.3446 E_bond = 1.1503 E_angle = 1.3396 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.1449 -E_coul = 27141.4556 E_long = -31775.4349 Press = -626.1445 -Volume = 10901.4148 + 2 0.957007 1.03743e-05 + 2 104.52 0.000636051 +---------------- Step 1385000 ----- CPU = 13183.1583 (sec) ---------------- +TotEng = -3277.7295 KinEng = 648.3262 Temp = 300.4144 +PotEng = -3926.0558 E_bond = 0.8537 E_angle = 2.1183 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9716 +E_coul = 27121.1043 E_long = -31750.1037 Press = -965.8407 +Volume = 11049.4549 SHAKE stats (type/ave/delta) on step 1390000 - 2 0.957005 7.65642e-06 - 2 104.52 0.000635988 ----------------- Step 1390000 ----- CPU = 10191.3044 (sec) ---------------- -TotEng = -3309.4721 KinEng = 671.3369 Temp = 311.0768 -PotEng = -3980.8090 E_bond = 1.8213 E_angle = 1.2284 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.0733 -E_coul = 27016.1941 E_long = -31780.1260 Press = 966.0559 -Volume = 10772.8237 + 2 0.957 1.10418e-05 + 2 104.52 0.000730366 +---------------- Step 1390000 ----- CPU = 13229.0603 (sec) ---------------- +TotEng = -3322.3982 KinEng = 653.3937 Temp = 302.7625 +PotEng = -3975.7919 E_bond = 0.8424 E_angle = 1.7367 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.1495 +E_coul = 26968.4730 E_long = -31746.9935 Press = 1043.2794 +Volume = 10891.8476 SHAKE stats (type/ave/delta) on step 1395000 - 2 0.95698 1.77368e-05 - 2 104.52 0.00106774 ----------------- Step 1395000 ----- CPU = 10225.6019 (sec) ---------------- -TotEng = -3306.9229 KinEng = 643.5961 Temp = 298.2226 -PotEng = -3950.5190 E_bond = 0.7419 E_angle = 1.6883 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.7226 -E_coul = 27070.9812 E_long = -31775.6531 Press = 43.4200 -Volume = 11088.2818 + 2 0.956949 6.05019e-06 + 2 104.52 0.000505654 +---------------- Step 1395000 ----- CPU = 13274.6397 (sec) ---------------- +TotEng = -3314.0741 KinEng = 660.4304 Temp = 306.0231 +PotEng = -3974.5045 E_bond = 0.1936 E_angle = 0.5268 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.0354 +E_coul = 27003.3570 E_long = -31750.6173 Press = -209.5808 +Volume = 11421.9651 SHAKE stats (type/ave/delta) on step 1400000 - 2 0.956965 1.30461e-05 - 2 104.52 0.00115277 ----------------- Step 1400000 ----- CPU = 10260.3712 (sec) ---------------- -TotEng = -3335.5235 KinEng = 632.7002 Temp = 293.1737 -PotEng = -3968.2236 E_bond = 0.7474 E_angle = 1.1781 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4661 -E_coul = 27050.9009 E_long = -31780.5162 Press = -64.1408 -Volume = 11025.8693 + 2 0.957023 4.84885e-06 + 2 104.52 0.00036711 +---------------- Step 1400000 ----- CPU = 13320.0490 (sec) ---------------- +TotEng = -3390.2918 KinEng = 628.5281 Temp = 291.2405 +PotEng = -4018.8198 E_bond = 0.4632 E_angle = 1.8529 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.5939 +E_coul = 26932.4826 E_long = -31747.2124 Press = 276.7268 +Volume = 11034.1759 SHAKE stats (type/ave/delta) on step 1405000 - 2 0.956948 7.38812e-06 - 2 104.52 0.000846899 ----------------- Step 1405000 ----- CPU = 10296.3069 (sec) ---------------- -TotEng = -3311.6618 KinEng = 675.3991 Temp = 312.9591 -PotEng = -3987.0609 E_bond = 1.5103 E_angle = 0.9833 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.4807 -E_coul = 27037.7460 E_long = -31776.7812 Press = 47.5716 -Volume = 10805.3997 + 2 0.956996 1.04516e-05 + 2 104.52 0.000968104 +---------------- Step 1405000 ----- CPU = 13369.3357 (sec) ---------------- +TotEng = -3349.0659 KinEng = 642.9319 Temp = 297.9148 +PotEng = -3991.9978 E_bond = 0.7536 E_angle = 1.1108 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.4532 +E_coul = 26986.8574 E_long = -31749.1728 Press = -66.9259 +Volume = 11109.7193 SHAKE stats (type/ave/delta) on step 1410000 - 2 0.956955 8.34228e-06 - 2 104.52 0.000593656 ----------------- Step 1410000 ----- CPU = 10334.3998 (sec) ---------------- -TotEng = -3213.5544 KinEng = 657.0603 Temp = 304.4615 -PotEng = -3870.6147 E_bond = 2.7162 E_angle = 2.3896 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1325 -E_coul = 27157.1344 E_long = -31776.9874 Press = 429.1131 -Volume = 11021.7584 + 2 0.957004 8.00891e-06 + 2 104.52 0.000517934 +---------------- Step 1410000 ----- CPU = 13417.6534 (sec) ---------------- +TotEng = -3311.4182 KinEng = 627.7645 Temp = 290.8867 +PotEng = -3939.1827 E_bond = 0.2864 E_angle = 1.6418 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.3566 +E_coul = 27058.1325 E_long = -31748.6001 Press = 179.0110 +Volume = 11025.0193 SHAKE stats (type/ave/delta) on step 1415000 - 2 0.956991 4.65468e-06 - 2 104.52 0.000441267 ----------------- Step 1415000 ----- CPU = 10370.9468 (sec) ---------------- -TotEng = -3318.5567 KinEng = 617.9026 Temp = 286.3170 -PotEng = -3936.4593 E_bond = 0.9828 E_angle = 2.5550 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.5781 -E_coul = 27108.5983 E_long = -31781.1735 Press = -92.9953 -Volume = 10811.6062 + 2 0.957006 6.74794e-06 + 2 104.52 0.000586623 +---------------- Step 1415000 ----- CPU = 13465.6681 (sec) ---------------- +TotEng = -3333.3735 KinEng = 649.9429 Temp = 301.1635 +PotEng = -3983.3163 E_bond = 1.2467 E_angle = 1.9237 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.1999 +E_coul = 26983.4867 E_long = -31750.1734 Press = 345.5324 +Volume = 11048.8615 SHAKE stats (type/ave/delta) on step 1420000 - 2 0.957067 6.93062e-06 - 2 104.52 0.000594993 ----------------- Step 1420000 ----- CPU = 10407.4535 (sec) ---------------- -TotEng = -3336.7471 KinEng = 655.0936 Temp = 303.5502 -PotEng = -3991.8407 E_bond = 1.4767 E_angle = 3.2859 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.2958 -E_coul = 27007.2864 E_long = -31778.1854 Press = 159.0851 -Volume = 11177.9062 + 2 0.957016 6.61152e-06 + 2 104.52 0.000459097 +---------------- Step 1420000 ----- CPU = 13512.9261 (sec) ---------------- +TotEng = -3389.0327 KinEng = 625.1483 Temp = 289.6745 +PotEng = -4014.1811 E_bond = 0.8763 E_angle = 2.0875 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.2492 +E_coul = 26942.9643 E_long = -31752.3583 Press = 644.0925 +Volume = 10858.0656 SHAKE stats (type/ave/delta) on step 1425000 - 2 0.956986 6.48656e-06 - 2 104.52 0.000516323 ----------------- Step 1425000 ----- CPU = 10445.1811 (sec) ---------------- -TotEng = -3314.1069 KinEng = 653.1144 Temp = 302.6331 -PotEng = -3967.2213 E_bond = 1.3768 E_angle = 3.2719 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.2294 -E_coul = 27010.6045 E_long = -31779.7039 Press = 956.8550 -Volume = 10833.1265 + 2 0.957018 5.85763e-06 + 2 104.52 0.000482381 +---------------- Step 1425000 ----- CPU = 13560.0186 (sec) ---------------- +TotEng = -3319.6496 KinEng = 654.8979 Temp = 303.4595 +PotEng = -3974.5475 E_bond = 1.7670 E_angle = 1.1612 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8360 +E_coul = 27018.8307 E_long = -31750.1424 Press = 151.9918 +Volume = 10875.3865 SHAKE stats (type/ave/delta) on step 1430000 - 2 0.956999 4.42781e-06 - 2 104.52 0.000449565 ----------------- Step 1430000 ----- CPU = 10482.2267 (sec) ---------------- -TotEng = -3335.4713 KinEng = 674.0091 Temp = 312.3150 -PotEng = -4009.4804 E_bond = 1.2352 E_angle = 0.5337 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0627 -E_coul = 27023.0331 E_long = -31778.3452 Press = -392.1270 -Volume = 10913.5310 + 2 0.956996 4.79109e-06 + 2 104.52 0.000416504 +---------------- Step 1430000 ----- CPU = 13608.3272 (sec) ---------------- +TotEng = -3274.9691 KinEng = 641.7595 Temp = 297.3715 +PotEng = -3916.7286 E_bond = 1.1818 E_angle = 0.6837 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.4084 +E_coul = 27125.1043 E_long = -31749.1067 Press = -341.0192 +Volume = 11148.9424 SHAKE stats (type/ave/delta) on step 1435000 - 2 0.95695 6.83984e-06 - 2 104.52 0.000509901 ----------------- Step 1435000 ----- CPU = 10518.3227 (sec) ---------------- -TotEng = -3350.2906 KinEng = 620.1696 Temp = 287.3675 -PotEng = -3970.4603 E_bond = 1.6319 E_angle = 3.2124 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.5381 -E_coul = 27046.6690 E_long = -31780.5117 Press = -78.4470 -Volume = 10834.2321 + 2 0.957078 1.03992e-05 + 2 104.52 0.000703425 +---------------- Step 1435000 ----- CPU = 13657.4134 (sec) ---------------- +TotEng = -3324.0856 KinEng = 650.5758 Temp = 301.4568 +PotEng = -3974.6614 E_bond = 2.8975 E_angle = 0.4805 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.3152 +E_coul = 27026.1428 E_long = -31749.4973 Press = -404.0621 +Volume = 10974.8958 SHAKE stats (type/ave/delta) on step 1440000 - 2 0.956943 4.57596e-06 - 2 104.52 0.000406574 ----------------- Step 1440000 ----- CPU = 10554.9624 (sec) ---------------- -TotEng = -3293.7590 KinEng = 647.6003 Temp = 300.0780 -PotEng = -3941.3592 E_bond = 1.5199 E_angle = 1.7007 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.1303 -E_coul = 27086.6527 E_long = -31779.3628 Press = 546.6109 -Volume = 10818.5008 + 2 0.956948 1.4722e-05 + 2 104.52 0.00106221 +---------------- Step 1440000 ----- CPU = 13705.9287 (sec) ---------------- +TotEng = -3301.8994 KinEng = 665.3925 Temp = 308.3224 +PotEng = -3967.2919 E_bond = 0.4499 E_angle = 3.3424 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.6778 +E_coul = 27060.8792 E_long = -31745.6413 Press = -558.2325 +Volume = 10935.5892 SHAKE stats (type/ave/delta) on step 1445000 - 2 0.956997 8.81869e-06 - 2 104.52 0.000687364 ----------------- Step 1445000 ----- CPU = 10591.6148 (sec) ---------------- -TotEng = -3288.7978 KinEng = 631.5191 Temp = 292.6265 -PotEng = -3920.3169 E_bond = 0.4693 E_angle = 0.9652 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.8867 -E_coul = 27120.0034 E_long = -31776.6416 Press = -378.7827 -Volume = 11241.1108 + 2 0.956988 1.78538e-05 + 2 104.52 0.00157224 +---------------- Step 1445000 ----- CPU = 13753.8651 (sec) ---------------- +TotEng = -3296.3987 KinEng = 635.0720 Temp = 294.2728 +PotEng = -3931.4707 E_bond = 1.0605 E_angle = 0.4330 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.3389 +E_coul = 27143.5567 E_long = -31748.8597 Press = -941.1276 +Volume = 10895.7755 SHAKE stats (type/ave/delta) on step 1450000 - 2 0.957008 5.1021e-06 - 2 104.52 0.000377173 ----------------- Step 1450000 ----- CPU = 10628.7420 (sec) ---------------- -TotEng = -3277.6781 KinEng = 667.2073 Temp = 309.1633 -PotEng = -3944.8854 E_bond = 1.3780 E_angle = 0.9003 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.2229 -E_coul = 27085.7886 E_long = -31778.1753 Press = 156.0395 -Volume = 10993.9579 + 2 0.95696 6.22717e-06 + 2 104.52 0.000446027 +---------------- Step 1450000 ----- CPU = 13802.7750 (sec) ---------------- +TotEng = -3221.8185 KinEng = 673.6634 Temp = 312.1548 +PotEng = -3895.4819 E_bond = 0.7380 E_angle = 1.6850 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6651 +E_coul = 27118.0854 E_long = -31749.6555 Press = 497.9760 +Volume = 10833.5566 SHAKE stats (type/ave/delta) on step 1455000 - 2 0.957014 5.35183e-06 - 2 104.52 0.000468554 ----------------- Step 1455000 ----- CPU = 10666.0771 (sec) ---------------- -TotEng = -3324.5814 KinEng = 636.2342 Temp = 294.8113 -PotEng = -3960.8157 E_bond = 1.0824 E_angle = 0.9018 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.6987 -E_coul = 27067.4330 E_long = -31776.9317 Press = -7.5044 -Volume = 11143.5289 + 2 0.957035 1.11316e-05 + 2 104.52 0.000886566 +---------------- Step 1455000 ----- CPU = 13851.5325 (sec) ---------------- +TotEng = -3282.9922 KinEng = 639.4720 Temp = 296.3116 +PotEng = -3922.4642 E_bond = 2.3023 E_angle = 1.7579 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.0996 +E_coul = 27087.3874 E_long = -31750.0114 Press = 653.1357 +Volume = 10801.2482 SHAKE stats (type/ave/delta) on step 1460000 - 2 0.956966 1.40344e-05 - 2 104.52 0.000894336 ----------------- Step 1460000 ----- CPU = 10703.0099 (sec) ---------------- -TotEng = -3293.1586 KinEng = 639.2353 Temp = 296.2019 -PotEng = -3932.3939 E_bond = 0.7648 E_angle = 1.8632 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8160 -E_coul = 27093.1978 E_long = -31779.0356 Press = 116.0358 -Volume = 11244.6621 + 2 0.95699 1.17627e-05 + 2 104.52 0.000980312 +---------------- Step 1460000 ----- CPU = 13899.2567 (sec) ---------------- +TotEng = -3323.5782 KinEng = 646.9302 Temp = 299.7675 +PotEng = -3970.5084 E_bond = 0.6243 E_angle = 0.6499 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.2166 +E_coul = 27002.6164 E_long = -31749.6156 Press = 114.0280 +Volume = 11205.6014 SHAKE stats (type/ave/delta) on step 1465000 - 2 0.956997 4.70243e-06 - 2 104.52 0.000391245 ----------------- Step 1465000 ----- CPU = 10739.8624 (sec) ---------------- -TotEng = -3223.7302 KinEng = 651.2173 Temp = 301.7540 -PotEng = -3874.9475 E_bond = 1.1628 E_angle = 0.6834 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.6417 -E_coul = 27191.9820 E_long = -31778.4174 Press = -274.8066 -Volume = 11224.2735 + 2 0.957028 8.3649e-06 + 2 104.52 0.000701262 +---------------- Step 1465000 ----- CPU = 13945.5898 (sec) ---------------- +TotEng = -3316.8420 KinEng = 649.7781 Temp = 301.0871 +PotEng = -3966.6201 E_bond = 1.6100 E_angle = 1.8261 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.8648 +E_coul = 27044.7051 E_long = -31749.6262 Press = -412.9303 +Volume = 11170.9003 SHAKE stats (type/ave/delta) on step 1470000 - 2 0.956997 7.89633e-06 - 2 104.52 0.000581972 ----------------- Step 1470000 ----- CPU = 10777.0332 (sec) ---------------- -TotEng = -3247.7737 KinEng = 638.2910 Temp = 295.7644 -PotEng = -3886.0648 E_bond = 1.3381 E_angle = 0.7619 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.0824 -E_coul = 27202.0810 E_long = -31778.3281 Press = -930.4413 -Volume = 11322.0128 + 2 0.956998 1.34503e-05 + 2 104.52 0.000957569 +---------------- Step 1470000 ----- CPU = 13992.5648 (sec) ---------------- +TotEng = -3310.7369 KinEng = 638.4161 Temp = 295.8223 +PotEng = -3949.1530 E_bond = 1.3768 E_angle = 3.9130 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.0803 +E_coul = 27008.9475 E_long = -31748.4706 Press = 522.8519 +Volume = 11025.3434 SHAKE stats (type/ave/delta) on step 1475000 - 2 0.956989 7.48161e-06 - 2 104.52 0.000578235 ----------------- Step 1475000 ----- CPU = 10815.9673 (sec) ---------------- -TotEng = -3241.3003 KinEng = 672.0101 Temp = 311.3888 -PotEng = -3913.3104 E_bond = 0.9001 E_angle = 3.2387 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2187 -E_coul = 27120.6617 E_long = -31777.3294 Press = 371.2549 -Volume = 10950.1316 + 2 0.956986 1.13266e-05 + 2 104.52 0.000610866 +---------------- Step 1475000 ----- CPU = 14039.5882 (sec) ---------------- +TotEng = -3305.8969 KinEng = 614.4190 Temp = 284.7028 +PotEng = -3920.3159 E_bond = 1.5457 E_angle = 3.1624 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.9622 +E_coul = 27043.4380 E_long = -31748.4241 Press = 1256.3627 +Volume = 11000.5972 SHAKE stats (type/ave/delta) on step 1480000 - 2 0.957022 6.551e-06 - 2 104.52 0.000530746 ----------------- Step 1480000 ----- CPU = 10853.6554 (sec) ---------------- -TotEng = -3338.9513 KinEng = 632.0305 Temp = 292.8634 -PotEng = -3970.9817 E_bond = 0.7587 E_angle = 1.6284 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.5612 -E_coul = 27037.8340 E_long = -31775.7641 Press = 176.8820 -Volume = 11023.1929 + 2 0.956997 1.27345e-05 + 2 104.52 0.00109063 +---------------- Step 1480000 ----- CPU = 14086.5212 (sec) ---------------- +TotEng = -3289.4810 KinEng = 636.3054 Temp = 294.8443 +PotEng = -3925.7864 E_bond = 0.7702 E_angle = 0.7853 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.1608 +E_coul = 27111.9343 E_long = -31749.4369 Press = -759.4649 +Volume = 11124.5535 SHAKE stats (type/ave/delta) on step 1485000 - 2 0.957016 4.90312e-06 - 2 104.52 0.000411922 ----------------- Step 1485000 ----- CPU = 10891.5055 (sec) ---------------- -TotEng = -3249.2405 KinEng = 664.1345 Temp = 307.7395 -PotEng = -3913.3750 E_bond = 0.7955 E_angle = 1.3607 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.9308 -E_coul = 27128.1808 E_long = -31776.6428 Press = 649.8343 -Volume = 10675.4641 + 2 0.957056 6.34496e-06 + 2 104.52 0.00046804 +---------------- Step 1485000 ----- CPU = 14134.5574 (sec) ---------------- +TotEng = -3215.6074 KinEng = 666.2345 Temp = 308.7125 +PotEng = -3881.8420 E_bond = 0.8013 E_angle = 2.5057 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.8380 +E_coul = 27103.5647 E_long = -31748.5516 Press = 920.2586 +Volume = 10933.5340 SHAKE stats (type/ave/delta) on step 1490000 - 2 0.957029 4.73209e-06 - 2 104.52 0.000387148 ----------------- Step 1490000 ----- CPU = 10928.7940 (sec) ---------------- -TotEng = -3317.7448 KinEng = 614.4130 Temp = 284.7000 -PotEng = -3932.1577 E_bond = 1.1411 E_angle = 2.4694 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.6903 -E_coul = 27118.5008 E_long = -31776.9593 Press = -90.0038 -Volume = 10811.6212 + 2 0.957011 4.69894e-06 + 2 104.52 0.000371088 +---------------- Step 1490000 ----- CPU = 14181.9232 (sec) ---------------- +TotEng = -3308.4044 KinEng = 649.0081 Temp = 300.7303 +PotEng = -3957.4125 E_bond = 0.8270 E_angle = 2.3640 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 847.5133 +E_coul = 26941.9878 E_long = -31750.1047 Press = 1940.4370 +Volume = 10943.1547 SHAKE stats (type/ave/delta) on step 1495000 - 2 0.95698 6.00993e-06 - 2 104.52 0.000467397 ----------------- Step 1495000 ----- CPU = 10965.5351 (sec) ---------------- -TotEng = -3294.9771 KinEng = 657.8914 Temp = 304.8466 -PotEng = -3952.8685 E_bond = 1.3187 E_angle = 2.7338 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.4156 -E_coul = 27105.4207 E_long = -31778.7572 Press = -626.5130 -Volume = 10922.8111 + 2 0.957022 5.98789e-06 + 2 104.52 0.000538926 +---------------- Step 1495000 ----- CPU = 14231.1188 (sec) ---------------- +TotEng = -3342.5582 KinEng = 634.4231 Temp = 293.9721 +PotEng = -3976.9813 E_bond = 0.1584 E_angle = 0.9444 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.1263 +E_coul = 26983.4022 E_long = -31750.6127 Press = 603.5874 +Volume = 10976.7836 SHAKE stats (type/ave/delta) on step 1500000 - 2 0.957001 5.14981e-06 - 2 104.52 0.000482058 ----------------- Step 1500000 ----- CPU = 11002.0842 (sec) ---------------- -TotEng = -3312.5488 KinEng = 658.1329 Temp = 304.9585 -PotEng = -3970.6817 E_bond = 0.6541 E_angle = 0.8574 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.2776 -E_coul = 27067.5443 E_long = -31781.0151 Press = -185.2395 -Volume = 10930.7069 + 2 0.956932 1.32181e-05 + 2 104.52 0.000585787 +---------------- Step 1500000 ----- CPU = 14278.8429 (sec) ---------------- +TotEng = -3281.2077 KinEng = 638.9282 Temp = 296.0596 +PotEng = -3920.1358 E_bond = 0.9736 E_angle = 1.3882 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6850 +E_coul = 27107.1870 E_long = -31748.3696 Press = -796.2007 +Volume = 11412.5386 SHAKE stats (type/ave/delta) on step 1505000 - 2 0.956966 4.99721e-06 - 2 104.52 0.000385692 ----------------- Step 1505000 ----- CPU = 11036.9815 (sec) ---------------- -TotEng = -3264.4176 KinEng = 651.0281 Temp = 301.6664 -PotEng = -3915.4457 E_bond = 2.5147 E_angle = 0.9916 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.1474 -E_coul = 27155.7009 E_long = -31776.8002 Press = 131.1104 -Volume = 10745.7915 + 2 0.957034 5.01741e-06 + 2 104.52 0.000368283 +---------------- Step 1505000 ----- CPU = 14324.2594 (sec) ---------------- +TotEng = -3273.9612 KinEng = 635.0353 Temp = 294.2558 +PotEng = -3908.9965 E_bond = 0.4565 E_angle = 2.0205 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.1077 +E_coul = 27116.4842 E_long = -31752.0655 Press = 237.9383 +Volume = 10924.2586 SHAKE stats (type/ave/delta) on step 1510000 - 2 0.956982 6.16468e-06 - 2 104.52 0.000516333 ----------------- Step 1510000 ----- CPU = 11071.6120 (sec) ---------------- -TotEng = -3238.7170 KinEng = 633.9772 Temp = 293.7655 -PotEng = -3872.6941 E_bond = 1.8213 E_angle = 1.4873 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 665.3136 -E_coul = 27236.2532 E_long = -31777.5696 Press = -928.3740 -Volume = 10929.2912 + 2 0.95699 1.21524e-05 + 2 104.52 0.000894232 +---------------- Step 1510000 ----- CPU = 14369.3617 (sec) ---------------- +TotEng = -3220.9462 KinEng = 696.5632 Temp = 322.7659 +PotEng = -3917.5095 E_bond = 0.8384 E_angle = 1.4528 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.3236 +E_coul = 27045.2897 E_long = -31746.4140 Press = 942.2770 +Volume = 10930.0818 SHAKE stats (type/ave/delta) on step 1515000 - 2 0.956984 6.57891e-06 - 2 104.52 0.000693705 ----------------- Step 1515000 ----- CPU = 11106.3218 (sec) ---------------- -TotEng = -3295.9739 KinEng = 629.5823 Temp = 291.7290 -PotEng = -3925.5562 E_bond = 0.9347 E_angle = 1.8132 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.4855 -E_coul = 27108.0324 E_long = -31778.8220 Press = 54.1762 -Volume = 11003.0175 + 2 0.956963 8.05762e-06 + 2 104.52 0.000619499 +---------------- Step 1515000 ----- CPU = 14414.9548 (sec) ---------------- +TotEng = -3345.6813 KinEng = 653.6476 Temp = 302.8802 +PotEng = -3999.3289 E_bond = 0.7217 E_angle = 1.1093 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6503 +E_coul = 27024.6745 E_long = -31750.4847 Press = -775.8591 +Volume = 11031.8452 SHAKE stats (type/ave/delta) on step 1520000 - 2 0.956983 1.4604e-05 - 2 104.52 0.00104811 ----------------- Step 1520000 ----- CPU = 11141.7270 (sec) ---------------- -TotEng = -3235.3752 KinEng = 655.1909 Temp = 303.5953 -PotEng = -3890.5661 E_bond = 0.8451 E_angle = 2.2294 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.6987 -E_coul = 27120.9610 E_long = -31775.3002 Press = 872.5551 -Volume = 11060.0528 + 2 0.957006 1.5207e-05 + 2 104.52 0.0010625 +---------------- Step 1520000 ----- CPU = 14460.8458 (sec) ---------------- +TotEng = -3320.0588 KinEng = 644.7650 Temp = 298.7642 +PotEng = -3964.8238 E_bond = 1.4647 E_angle = 0.9826 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.4258 +E_coul = 26988.9132 E_long = -31749.6100 Press = 1115.5418 +Volume = 10839.5858 SHAKE stats (type/ave/delta) on step 1525000 - 2 0.956986 8.12503e-06 - 2 104.52 0.000670363 ----------------- Step 1525000 ----- CPU = 11176.2990 (sec) ---------------- -TotEng = -3347.7632 KinEng = 639.5507 Temp = 296.3481 -PotEng = -3987.3139 E_bond = 1.1916 E_angle = 2.1022 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.1814 -E_coul = 26972.4347 E_long = -31781.2239 Press = 1283.3685 -Volume = 10901.6381 + 2 0.957047 5.17659e-06 + 2 104.52 0.00040458 +---------------- Step 1525000 ----- CPU = 14506.1434 (sec) ---------------- +TotEng = -3265.4664 KinEng = 649.1061 Temp = 300.7758 +PotEng = -3914.5725 E_bond = 0.5651 E_angle = 1.9581 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.5958 +E_coul = 27089.7615 E_long = -31749.4530 Press = 440.0512 +Volume = 11105.5653 SHAKE stats (type/ave/delta) on step 1530000 - 2 0.957041 5.42566e-06 - 2 104.52 0.000408639 ----------------- Step 1530000 ----- CPU = 11213.5444 (sec) ---------------- -TotEng = -3213.0569 KinEng = 671.4928 Temp = 311.1490 -PotEng = -3884.5497 E_bond = 0.6696 E_angle = 1.8161 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.1819 -E_coul = 27195.4085 E_long = -31776.6258 Press = 418.9708 -Volume = 10662.8699 + 2 0.956966 5.60131e-06 + 2 104.52 0.00045294 +---------------- Step 1530000 ----- CPU = 14554.3104 (sec) ---------------- +TotEng = -3302.6295 KinEng = 649.1883 Temp = 300.8138 +PotEng = -3951.8177 E_bond = 0.3346 E_angle = 0.3981 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3635 +E_coul = 27072.4096 E_long = -31751.3236 Press = -245.4650 +Volume = 10784.0688 SHAKE stats (type/ave/delta) on step 1535000 - 2 0.956939 6.32975e-06 - 2 104.52 0.000428816 ----------------- Step 1535000 ----- CPU = 11250.9698 (sec) ---------------- -TotEng = -3196.1485 KinEng = 671.8029 Temp = 311.2927 -PotEng = -3867.9513 E_bond = 0.3740 E_angle = 0.5279 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 661.7355 -E_coul = 27245.8265 E_long = -31776.4153 Press = -818.0798 -Volume = 11074.0736 + 2 0.956992 4.76594e-06 + 2 104.52 0.000440309 +---------------- Step 1535000 ----- CPU = 14603.0057 (sec) ---------------- +TotEng = -3307.5912 KinEng = 677.8136 Temp = 314.0779 +PotEng = -3985.4048 E_bond = 0.0996 E_angle = 2.8674 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.3455 +E_coul = 26995.2124 E_long = -31751.9297 Press = 189.5325 +Volume = 11047.1822 SHAKE stats (type/ave/delta) on step 1540000 - 2 0.957042 9.25214e-06 - 2 104.52 0.000746035 ----------------- Step 1540000 ----- CPU = 11288.3659 (sec) ---------------- -TotEng = -3251.1432 KinEng = 663.5713 Temp = 307.4785 -PotEng = -3914.7144 E_bond = 0.8585 E_angle = 0.9130 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7147 -E_coul = 27108.7968 E_long = -31779.9974 Press = 387.9143 -Volume = 11124.2428 + 2 0.957053 1.25911e-05 + 2 104.52 0.000912047 +---------------- Step 1540000 ----- CPU = 14651.1756 (sec) ---------------- +TotEng = -3244.2269 KinEng = 656.5424 Temp = 304.2215 +PotEng = -3900.7693 E_bond = 0.9430 E_angle = 1.4874 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.2743 +E_coul = 27123.8356 E_long = -31751.3097 Press = -1.8722 +Volume = 11047.4741 SHAKE stats (type/ave/delta) on step 1545000 - 2 0.957016 4.84692e-06 - 2 104.52 0.000380684 ----------------- Step 1545000 ----- CPU = 11326.0931 (sec) ---------------- -TotEng = -3282.8245 KinEng = 657.8104 Temp = 304.8090 -PotEng = -3940.6348 E_bond = 0.7668 E_angle = 1.3935 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.3154 -E_coul = 27135.1237 E_long = -31777.2342 Press = -1196.4202 -Volume = 11152.2727 + 2 0.957007 4.87302e-06 + 2 104.52 0.000429673 +---------------- Step 1545000 ----- CPU = 14699.7350 (sec) ---------------- +TotEng = -3341.2972 KinEng = 625.0875 Temp = 289.6463 +PotEng = -3966.3847 E_bond = 0.7331 E_angle = 3.5133 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.3934 +E_coul = 27103.0420 E_long = -31753.0665 Press = -1593.0799 +Volume = 11173.0456 SHAKE stats (type/ave/delta) on step 1550000 - 2 0.957028 6.401e-06 - 2 104.52 0.000542309 ----------------- Step 1550000 ----- CPU = 11363.0767 (sec) ---------------- -TotEng = -3299.4666 KinEng = 627.6847 Temp = 290.8497 -PotEng = -3927.1513 E_bond = 1.8067 E_angle = 2.3075 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3745 -E_coul = 27109.4136 E_long = -31777.0536 Press = -180.7623 -Volume = 11000.3372 + 2 0.956953 1.21348e-05 + 2 104.52 0.000967676 +---------------- Step 1550000 ----- CPU = 14748.4859 (sec) ---------------- +TotEng = -3286.2652 KinEng = 672.5613 Temp = 311.6442 +PotEng = -3958.8265 E_bond = 0.7305 E_angle = 1.3643 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.0288 +E_coul = 27036.0821 E_long = -31750.0322 Press = -60.5130 +Volume = 11188.7769 SHAKE stats (type/ave/delta) on step 1555000 - 2 0.956983 8.41546e-06 - 2 104.52 0.000618488 ----------------- Step 1555000 ----- CPU = 11399.8633 (sec) ---------------- -TotEng = -3345.1053 KinEng = 605.9432 Temp = 280.7754 -PotEng = -3951.0485 E_bond = 1.1618 E_angle = 0.8065 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.0958 -E_coul = 27075.8841 E_long = -31777.9967 Press = -179.2302 -Volume = 11042.7828 + 2 0.956901 1.09831e-05 + 2 104.52 0.000941825 +---------------- Step 1555000 ----- CPU = 14796.2453 (sec) ---------------- +TotEng = -3301.2448 KinEng = 624.1966 Temp = 289.2335 +PotEng = -3925.4414 E_bond = 1.0461 E_angle = 1.9906 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.5037 +E_coul = 27120.9363 E_long = -31747.9181 Press = -665.7004 +Volume = 11053.6020 SHAKE stats (type/ave/delta) on step 1560000 - 2 0.957033 6.32821e-06 - 2 104.52 0.000414195 ----------------- Step 1560000 ----- CPU = 11436.3728 (sec) ---------------- -TotEng = -3303.4729 KinEng = 637.9150 Temp = 295.5901 -PotEng = -3941.3879 E_bond = 0.8654 E_angle = 0.6184 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.4994 -E_coul = 27099.3623 E_long = -31776.7335 Press = -112.8845 -Volume = 10895.0877 + 2 0.957054 6.48204e-06 + 2 104.52 0.000481082 +---------------- Step 1560000 ----- CPU = 14844.5338 (sec) ---------------- +TotEng = -3290.3908 KinEng = 626.0317 Temp = 290.0838 +PotEng = -3916.4225 E_bond = 0.6977 E_angle = 2.7376 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3984 +E_coul = 27102.9500 E_long = -31749.2062 Press = 26.2616 +Volume = 10871.2490 SHAKE stats (type/ave/delta) on step 1565000 - 2 0.957058 5.87667e-06 - 2 104.52 0.000469446 ----------------- Step 1565000 ----- CPU = 11473.2458 (sec) ---------------- -TotEng = -3271.4297 KinEng = 619.2769 Temp = 286.9538 -PotEng = -3890.7066 E_bond = 1.9493 E_angle = 2.5428 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.2982 -E_coul = 27192.9962 E_long = -31779.4931 Press = -1086.3816 -Volume = 11149.8699 + 2 0.956981 8.80452e-06 + 2 104.52 0.000608055 +---------------- Step 1565000 ----- CPU = 14893.0776 (sec) ---------------- +TotEng = -3322.2644 KinEng = 622.3923 Temp = 288.3974 +PotEng = -3944.6567 E_bond = 0.3566 E_angle = 2.6211 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.1811 +E_coul = 27104.2682 E_long = -31752.0838 Press = -704.8050 +Volume = 10838.4612 SHAKE stats (type/ave/delta) on step 1570000 - 2 0.957002 6.35319e-06 - 2 104.52 0.000433476 ----------------- Step 1570000 ----- CPU = 11511.2451 (sec) ---------------- -TotEng = -3213.6604 KinEng = 659.5878 Temp = 305.6326 -PotEng = -3873.2481 E_bond = 0.6768 E_angle = 1.6350 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.2728 -E_coul = 27207.1198 E_long = -31776.9526 Press = 72.8338 -Volume = 10783.5186 + 2 0.957008 1.6853e-05 + 2 104.52 0.00139448 +---------------- Step 1570000 ----- CPU = 14941.9515 (sec) ---------------- +TotEng = -3314.8158 KinEng = 635.5880 Temp = 294.5119 +PotEng = -3950.4038 E_bond = 0.5327 E_angle = 1.7797 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2619 +E_coul = 27055.9493 E_long = -31746.9274 Press = -371.4997 +Volume = 11075.5244 SHAKE stats (type/ave/delta) on step 1575000 - 2 0.95704 6.83628e-06 - 2 104.52 0.000510893 ----------------- Step 1575000 ----- CPU = 11548.0501 (sec) ---------------- -TotEng = -3314.6581 KinEng = 646.2007 Temp = 299.4295 -PotEng = -3960.8588 E_bond = 1.9391 E_angle = 1.8414 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6030 -E_coul = 27095.0122 E_long = -31778.2545 Press = -330.4692 -Volume = 11001.3916 + 2 0.957013 4.76671e-06 + 2 104.52 0.000545371 +---------------- Step 1575000 ----- CPU = 14990.6845 (sec) ---------------- +TotEng = -3326.0094 KinEng = 650.6985 Temp = 301.5136 +PotEng = -3976.7080 E_bond = 1.0118 E_angle = 2.0349 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.4114 +E_coul = 26972.0165 E_long = -31748.1827 Press = 648.2982 +Volume = 11247.7230 SHAKE stats (type/ave/delta) on step 1580000 - 2 0.956968 1.13846e-05 - 2 104.52 0.00105914 ----------------- Step 1580000 ----- CPU = 11585.3626 (sec) ---------------- -TotEng = -3302.2949 KinEng = 628.3291 Temp = 291.1483 -PotEng = -3930.6240 E_bond = 1.4717 E_angle = 2.0621 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.6578 -E_coul = 27108.2219 E_long = -31778.0374 Press = -633.2285 -Volume = 11207.5085 + 2 0.956988 4.98996e-06 + 2 104.52 0.000405006 +---------------- Step 1580000 ----- CPU = 15038.2845 (sec) ---------------- +TotEng = -3348.4950 KinEng = 626.6995 Temp = 290.3932 +PotEng = -3975.1945 E_bond = 0.1403 E_angle = 1.9844 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.6822 +E_coul = 27001.6741 E_long = -31749.6756 Press = 378.3094 +Volume = 10862.5977 SHAKE stats (type/ave/delta) on step 1585000 - 2 0.957042 6.02349e-06 - 2 104.52 0.000479172 ----------------- Step 1585000 ----- CPU = 11622.0060 (sec) ---------------- -TotEng = -3289.3709 KinEng = 628.3071 Temp = 291.1381 -PotEng = -3917.6780 E_bond = 1.7260 E_angle = 0.9084 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.8886 -E_coul = 27094.6320 E_long = -31779.8330 Press = 552.5351 -Volume = 11078.7690 + 2 0.956997 4.71408e-06 + 2 104.52 0.000402154 +---------------- Step 1585000 ----- CPU = 15086.9820 (sec) ---------------- +TotEng = -3355.3824 KinEng = 654.1518 Temp = 303.1138 +PotEng = -4009.5341 E_bond = 0.1808 E_angle = 1.0623 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.1102 +E_coul = 26991.6815 E_long = -31750.5690 Press = -210.9123 +Volume = 10832.1535 SHAKE stats (type/ave/delta) on step 1590000 - 2 0.957022 5.82253e-06 - 2 104.52 0.000444068 ----------------- Step 1590000 ----- CPU = 11658.5227 (sec) ---------------- -TotEng = -3239.7453 KinEng = 644.3335 Temp = 298.5643 -PotEng = -3884.0788 E_bond = 1.2660 E_angle = 1.6765 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.8260 -E_coul = 27191.9293 E_long = -31775.7766 Press = -360.7060 -Volume = 10982.1878 + 2 0.957029 1.87565e-05 + 2 104.52 0.00103816 +---------------- Step 1590000 ----- CPU = 15134.5388 (sec) ---------------- +TotEng = -3259.7469 KinEng = 653.3517 Temp = 302.7430 +PotEng = -3913.0986 E_bond = 1.3372 E_angle = 1.5430 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.6083 +E_coul = 27104.4758 E_long = -31746.0630 Press = -303.1663 +Volume = 11102.0178 SHAKE stats (type/ave/delta) on step 1595000 - 2 0.956971 1.32337e-05 - 2 104.52 0.00116801 ----------------- Step 1595000 ----- CPU = 11694.8690 (sec) ---------------- -TotEng = -3339.2576 KinEng = 590.9746 Temp = 273.8394 -PotEng = -3930.2323 E_bond = 0.3665 E_angle = 1.2592 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.8090 -E_coul = 27120.8990 E_long = -31779.5659 Press = -220.9938 -Volume = 10931.4625 + 2 0.956985 5.79824e-06 + 2 104.52 0.000494575 +---------------- Step 1595000 ----- CPU = 15182.0579 (sec) ---------------- +TotEng = -3287.5902 KinEng = 621.1345 Temp = 287.8146 +PotEng = -3908.7247 E_bond = 0.6986 E_angle = 1.0522 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5081 +E_coul = 27065.9780 E_long = -31748.9616 Press = 1070.3620 +Volume = 10784.9774 SHAKE stats (type/ave/delta) on step 1600000 - 2 0.956977 7.42791e-06 - 2 104.52 0.000505047 ----------------- Step 1600000 ----- CPU = 11730.8669 (sec) ---------------- -TotEng = -3283.4669 KinEng = 681.6177 Temp = 315.8406 -PotEng = -3965.0846 E_bond = 0.5223 E_angle = 2.5932 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.6794 -E_coul = 27036.6353 E_long = -31778.5147 Press = -189.8678 -Volume = 11345.5035 + 2 0.956956 5.66127e-06 + 2 104.52 0.000412935 +---------------- Step 1600000 ----- CPU = 15229.9284 (sec) ---------------- +TotEng = -3286.3915 KinEng = 683.2967 Temp = 316.6186 +PotEng = -3969.6883 E_bond = 0.1124 E_angle = 1.5256 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4687 +E_coul = 27027.4676 E_long = -31751.2625 Press = -180.9994 +Volume = 11146.8814 SHAKE stats (type/ave/delta) on step 1605000 - 2 0.957 8.2781e-06 - 2 104.52 0.000961209 ----------------- Step 1605000 ----- CPU = 11767.0715 (sec) ---------------- -TotEng = -3321.7718 KinEng = 650.8627 Temp = 301.5897 -PotEng = -3972.6345 E_bond = 1.4102 E_angle = 1.1366 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.4607 -E_coul = 27047.3486 E_long = -31777.9906 Press = 287.7051 -Volume = 10991.6582 + 2 0.957041 6.75066e-06 + 2 104.52 0.000767291 +---------------- Step 1605000 ----- CPU = 15279.0193 (sec) ---------------- +TotEng = -3282.2936 KinEng = 641.2385 Temp = 297.1301 +PotEng = -3923.5321 E_bond = 0.2102 E_angle = 3.5899 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.3265 +E_coul = 27108.9330 E_long = -31749.5917 Press = -405.4326 +Volume = 11085.4857 SHAKE stats (type/ave/delta) on step 1610000 - 2 0.957052 1.50676e-05 - 2 104.52 0.00115607 ----------------- Step 1610000 ----- CPU = 11804.6530 (sec) ---------------- -TotEng = -3315.8542 KinEng = 642.1706 Temp = 297.5621 -PotEng = -3958.0248 E_bond = 0.5736 E_angle = 0.7351 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.0821 -E_coul = 27109.2685 E_long = -31778.6842 Press = -803.5953 -Volume = 11053.5701 + 2 0.956983 5.06774e-06 + 2 104.52 0.000367679 +---------------- Step 1610000 ----- CPU = 15326.4210 (sec) ---------------- +TotEng = -3333.6053 KinEng = 608.6440 Temp = 282.0269 +PotEng = -3942.2493 E_bond = 1.7006 E_angle = 1.6884 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.1343 +E_coul = 27105.2693 E_long = -31747.0420 Press = -641.0945 +Volume = 10921.7760 SHAKE stats (type/ave/delta) on step 1615000 - 2 0.956943 5.26973e-06 - 2 104.52 0.000469446 ----------------- Step 1615000 ----- CPU = 11841.8053 (sec) ---------------- -TotEng = -3341.7049 KinEng = 648.3521 Temp = 300.4264 -PotEng = -3990.0570 E_bond = 0.7582 E_angle = 0.8198 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.9494 -E_coul = 27004.4352 E_long = -31776.0195 Press = 263.9201 -Volume = 10950.0882 + 2 0.956997 6.69453e-06 + 2 104.52 0.000427373 +---------------- Step 1615000 ----- CPU = 15374.1503 (sec) ---------------- +TotEng = -3298.5565 KinEng = 663.4281 Temp = 307.4121 +PotEng = -3961.9846 E_bond = 0.1135 E_angle = 0.9854 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5282 +E_coul = 27007.2990 E_long = -31744.9107 Press = 714.8201 +Volume = 10771.0058 SHAKE stats (type/ave/delta) on step 1620000 - 2 0.956997 5.44603e-06 - 2 104.52 0.000432131 ----------------- Step 1620000 ----- CPU = 11878.5659 (sec) ---------------- -TotEng = -3275.2015 KinEng = 639.1936 Temp = 296.1826 -PotEng = -3914.3952 E_bond = 0.8718 E_angle = 1.5295 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.2635 -E_coul = 27129.9055 E_long = -31777.9655 Press = 96.7236 -Volume = 11042.7524 + 2 0.956949 4.29381e-06 + 2 104.52 0.000451294 +---------------- Step 1620000 ----- CPU = 15422.8911 (sec) ---------------- +TotEng = -3299.9430 KinEng = 655.3324 Temp = 303.6608 +PotEng = -3955.2755 E_bond = 0.8369 E_angle = 1.2018 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7412 +E_coul = 27077.5417 E_long = -31750.5970 Press = -282.5137 +Volume = 10887.6404 SHAKE stats (type/ave/delta) on step 1625000 - 2 0.957002 9.13503e-06 - 2 104.52 0.000743223 ----------------- Step 1625000 ----- CPU = 11915.2960 (sec) ---------------- -TotEng = -3305.7198 KinEng = 644.5987 Temp = 298.6872 -PotEng = -3950.3185 E_bond = 1.1020 E_angle = 0.7477 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7911 -E_coul = 27072.7840 E_long = -31774.7433 Press = -170.0207 -Volume = 11071.4200 + 2 0.957051 4.91791e-06 + 2 104.52 0.000420763 +---------------- Step 1625000 ----- CPU = 15471.5614 (sec) ---------------- +TotEng = -3348.5939 KinEng = 613.6362 Temp = 284.3401 +PotEng = -3962.2301 E_bond = 0.7480 E_angle = 1.3325 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9814 +E_coul = 27046.5730 E_long = -31749.8650 Press = 113.2423 +Volume = 10832.3921 SHAKE stats (type/ave/delta) on step 1630000 - 2 0.956969 8.79435e-06 - 2 104.52 0.000899459 ----------------- Step 1630000 ----- CPU = 11950.2733 (sec) ---------------- -TotEng = -3343.8391 KinEng = 629.1016 Temp = 291.5063 -PotEng = -3972.9407 E_bond = 1.7327 E_angle = 1.4048 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.9452 -E_coul = 27064.9562 E_long = -31778.9796 Press = -331.3674 -Volume = 10968.9294 + 2 0.957006 1.45951e-05 + 2 104.52 0.000950445 +---------------- Step 1630000 ----- CPU = 15517.6070 (sec) ---------------- +TotEng = -3320.7449 KinEng = 652.6607 Temp = 302.4228 +PotEng = -3973.4056 E_bond = 0.2262 E_angle = 0.6927 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.6429 +E_coul = 27006.5167 E_long = -31748.4840 Press = 323.4383 +Volume = 10916.0144 SHAKE stats (type/ave/delta) on step 1635000 - 2 0.957005 6.21179e-06 - 2 104.52 0.000749029 ----------------- Step 1635000 ----- CPU = 11985.7205 (sec) ---------------- -TotEng = -3333.8144 KinEng = 646.3656 Temp = 299.5059 -PotEng = -3980.1801 E_bond = 0.4141 E_angle = 0.4636 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9000 -E_coul = 27057.6540 E_long = -31777.6118 Press = -380.7835 -Volume = 10947.0354 + 2 0.957027 5.18881e-06 + 2 104.52 0.000421683 +---------------- Step 1635000 ----- CPU = 15562.9252 (sec) ---------------- +TotEng = -3334.8164 KinEng = 649.0337 Temp = 300.7422 +PotEng = -3983.8502 E_bond = 0.1084 E_angle = 1.5167 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.9181 +E_coul = 26959.0861 E_long = -31748.4795 Press = 559.3359 +Volume = 11177.1855 SHAKE stats (type/ave/delta) on step 1640000 - 2 0.95698 1.14914e-05 - 2 104.52 0.00090186 ----------------- Step 1640000 ----- CPU = 12020.1846 (sec) ---------------- -TotEng = -3284.8181 KinEng = 666.9590 Temp = 309.0483 -PotEng = -3951.7772 E_bond = 0.9010 E_angle = 1.6665 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.4347 -E_coul = 27106.4873 E_long = -31779.2667 Press = -218.0132 -Volume = 10932.4639 + 2 0.956958 9.57335e-06 + 2 104.52 0.000710115 +---------------- Step 1640000 ----- CPU = 15608.6308 (sec) ---------------- +TotEng = -3303.4480 KinEng = 645.0186 Temp = 298.8817 +PotEng = -3948.4666 E_bond = 0.2205 E_angle = 1.1604 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.1657 +E_coul = 27107.5296 E_long = -31750.5428 Press = -1050.1438 +Volume = 11128.1277 SHAKE stats (type/ave/delta) on step 1645000 - 2 0.956989 1.03554e-05 - 2 104.52 0.000794484 ----------------- Step 1645000 ----- CPU = 12056.2017 (sec) ---------------- -TotEng = -3316.6180 KinEng = 655.0614 Temp = 303.5353 -PotEng = -3971.6794 E_bond = 0.5395 E_angle = 0.5533 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2944 -E_coul = 27054.3866 E_long = -31777.4532 Press = 76.4959 -Volume = 10957.5614 + 2 0.957004 1.17143e-05 + 2 104.52 0.000893225 +---------------- Step 1645000 ----- CPU = 15653.9029 (sec) ---------------- +TotEng = -3273.2724 KinEng = 660.6941 Temp = 306.1453 +PotEng = -3933.9665 E_bond = 0.4355 E_angle = 1.8370 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.8309 +E_coul = 27108.4716 E_long = -31749.5415 Press = -446.2893 +Volume = 10822.1938 SHAKE stats (type/ave/delta) on step 1650000 - 2 0.957005 6.04111e-06 - 2 104.52 0.000631823 ----------------- Step 1650000 ----- CPU = 12091.3362 (sec) ---------------- -TotEng = -3269.1762 KinEng = 659.0449 Temp = 305.3811 -PotEng = -3928.2211 E_bond = 0.6936 E_angle = 1.1317 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.7286 -E_coul = 27064.3104 E_long = -31776.0855 Press = 458.4853 -Volume = 11171.0379 + 2 0.956986 4.53292e-06 + 2 104.52 0.000377777 +---------------- Step 1650000 ----- CPU = 15699.5388 (sec) ---------------- +TotEng = -3318.7098 KinEng = 661.4575 Temp = 306.4990 +PotEng = -3980.1674 E_bond = 0.7763 E_angle = 3.4096 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.0295 +E_coul = 26996.4044 E_long = -31749.7872 Press = 515.6977 +Volume = 10742.1667 SHAKE stats (type/ave/delta) on step 1655000 - 2 0.956974 1.61082e-05 - 2 104.52 0.00203235 ----------------- Step 1655000 ----- CPU = 12128.8339 (sec) ---------------- -TotEng = -3266.7397 KinEng = 660.7611 Temp = 306.1763 -PotEng = -3927.5008 E_bond = 1.3039 E_angle = 1.7384 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.3325 -E_coul = 27161.1597 E_long = -31779.0354 Press = -984.1900 -Volume = 10893.1952 + 2 0.957011 1.57079e-05 + 2 104.52 0.00138199 +---------------- Step 1655000 ----- CPU = 15747.5607 (sec) ---------------- +TotEng = -3313.9498 KinEng = 631.2549 Temp = 292.5041 +PotEng = -3945.2047 E_bond = 3.0835 E_angle = 0.9748 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.1659 +E_coul = 27099.4327 E_long = -31750.8615 Press = -84.5050 +Volume = 10631.8776 SHAKE stats (type/ave/delta) on step 1660000 - 2 0.95702 6.71091e-06 - 2 104.52 0.000516165 ----------------- Step 1660000 ----- CPU = 12166.2790 (sec) ---------------- -TotEng = -3254.3454 KinEng = 668.2352 Temp = 309.6396 -PotEng = -3922.5806 E_bond = 1.2065 E_angle = 1.9154 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.9022 -E_coul = 27048.6801 E_long = -31776.2848 Press = 1494.9694 -Volume = 10999.6796 + 2 0.957015 4.41175e-06 + 2 104.52 0.000416006 +---------------- Step 1660000 ----- CPU = 15795.7966 (sec) ---------------- +TotEng = -3229.8119 KinEng = 649.6313 Temp = 301.0191 +PotEng = -3879.4431 E_bond = 0.3787 E_angle = 2.0503 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.9622 +E_coul = 27128.0015 E_long = -31750.8359 Press = 375.8141 +Volume = 10941.0698 SHAKE stats (type/ave/delta) on step 1665000 - 2 0.957019 4.47871e-06 - 2 104.52 0.000363727 ----------------- Step 1665000 ----- CPU = 12203.2995 (sec) ---------------- -TotEng = -3354.6687 KinEng = 633.7164 Temp = 293.6446 -PotEng = -3988.3851 E_bond = 1.5559 E_angle = 1.5857 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.1226 -E_coul = 27020.7848 E_long = -31779.4341 Press = 518.4479 -Volume = 10675.0443 + 2 0.956935 1.01191e-05 + 2 104.52 0.00091847 +---------------- Step 1665000 ----- CPU = 15844.3374 (sec) ---------------- +TotEng = -3222.4913 KinEng = 677.6263 Temp = 313.9911 +PotEng = -3900.1176 E_bond = 0.3079 E_angle = 3.7654 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.2463 +E_coul = 27069.2541 E_long = -31750.6913 Press = 1636.7084 +Volume = 10695.4241 SHAKE stats (type/ave/delta) on step 1670000 - 2 0.957 4.71725e-06 - 2 104.52 0.000377384 ----------------- Step 1670000 ----- CPU = 12241.4847 (sec) ---------------- -TotEng = -3272.2769 KinEng = 655.8859 Temp = 303.9173 -PotEng = -3928.1628 E_bond = 0.5537 E_angle = 1.5993 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.9870 -E_coul = 27144.7493 E_long = -31779.0521 Press = -533.2945 -Volume = 10982.3423 + 2 0.957 4.59772e-06 + 2 104.52 0.000433984 +---------------- Step 1670000 ----- CPU = 15893.5524 (sec) ---------------- +TotEng = -3291.5125 KinEng = 626.0079 Temp = 290.0728 +PotEng = -3917.5205 E_bond = 2.3340 E_angle = 0.7675 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.3930 +E_coul = 27135.3893 E_long = -31751.4043 Press = -1125.2186 +Volume = 11037.6258 SHAKE stats (type/ave/delta) on step 1675000 - 2 0.956995 6.39601e-06 - 2 104.52 0.000452054 ----------------- Step 1675000 ----- CPU = 12278.3799 (sec) ---------------- -TotEng = -3319.9563 KinEng = 649.7799 Temp = 301.0880 -PotEng = -3969.7362 E_bond = 1.1216 E_angle = 1.8376 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.7191 -E_coul = 27008.9560 E_long = -31778.3705 Press = 1095.1668 -Volume = 10867.2182 + 2 0.956975 8.5765e-06 + 2 104.52 0.000670083 +---------------- Step 1675000 ----- CPU = 15941.5510 (sec) ---------------- +TotEng = -3232.9331 KinEng = 651.8704 Temp = 302.0566 +PotEng = -3884.8034 E_bond = 1.1559 E_angle = 1.8294 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9087 +E_coul = 27111.1491 E_long = -31749.8466 Press = 175.6727 +Volume = 11274.5495 SHAKE stats (type/ave/delta) on step 1680000 - 2 0.95699 5.48224e-06 - 2 104.52 0.000482268 ----------------- Step 1680000 ----- CPU = 12314.9570 (sec) ---------------- -TotEng = -3314.0014 KinEng = 627.2858 Temp = 290.6649 -PotEng = -3941.2872 E_bond = 0.5828 E_angle = 2.3918 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 823.0248 -E_coul = 27013.2199 E_long = -31780.5065 Press = 2024.2261 -Volume = 10774.2822 + 2 0.956995 5.42331e-06 + 2 104.52 0.000433646 +---------------- Step 1680000 ----- CPU = 15990.4059 (sec) ---------------- +TotEng = -3306.2427 KinEng = 658.2497 Temp = 305.0126 +PotEng = -3964.4924 E_bond = 0.3649 E_angle = 1.8000 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.2458 +E_coul = 26980.3690 E_long = -31746.2722 Press = 1058.3955 +Volume = 10883.8084 SHAKE stats (type/ave/delta) on step 1685000 - 2 0.957023 1.47404e-05 - 2 104.52 0.00104001 ----------------- Step 1685000 ----- CPU = 12352.0482 (sec) ---------------- -TotEng = -3264.9533 KinEng = 654.2270 Temp = 303.1486 -PotEng = -3919.1803 E_bond = 0.9511 E_angle = 2.7351 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.5848 -E_coul = 27149.7201 E_long = -31778.1714 Press = -149.4915 -Volume = 10808.3996 + 2 0.957037 5.90119e-06 + 2 104.52 0.00048461 +---------------- Step 1685000 ----- CPU = 16037.8069 (sec) ---------------- +TotEng = -3217.3777 KinEng = 674.9972 Temp = 312.7729 +PotEng = -3892.3749 E_bond = 0.3700 E_angle = 2.5918 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1896 +E_coul = 27109.2081 E_long = -31747.7343 Press = 485.7405 +Volume = 10945.0341 SHAKE stats (type/ave/delta) on step 1690000 - 2 0.956969 7.72558e-06 - 2 104.52 0.000553719 ----------------- Step 1690000 ----- CPU = 12389.5527 (sec) ---------------- -TotEng = -3340.0704 KinEng = 649.7987 Temp = 301.0967 -PotEng = -3989.8691 E_bond = 1.5705 E_angle = 2.2404 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.9033 -E_coul = 27024.8340 E_long = -31779.4172 Press = -391.1531 -Volume = 11241.3468 + 2 0.957014 1.50563e-05 + 2 104.52 0.00115695 +---------------- Step 1690000 ----- CPU = 16085.3847 (sec) ---------------- +TotEng = -3272.0911 KinEng = 645.5032 Temp = 299.1063 +PotEng = -3917.5943 E_bond = 0.5102 E_angle = 3.3885 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9184 +E_coul = 27104.9992 E_long = -31748.4106 Press = -215.5515 +Volume = 11030.8620 SHAKE stats (type/ave/delta) on step 1695000 - 2 0.957013 1.18978e-05 - 2 104.52 0.0008235 ----------------- Step 1695000 ----- CPU = 12427.8330 (sec) ---------------- -TotEng = -3271.6807 KinEng = 633.1029 Temp = 293.3604 -PotEng = -3904.7836 E_bond = 3.0838 E_angle = 1.5768 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.6981 -E_coul = 27125.9794 E_long = -31779.1216 Press = 590.6685 -Volume = 10963.8591 + 2 0.957028 4.58792e-06 + 2 104.52 0.000432497 +---------------- Step 1695000 ----- CPU = 16132.9302 (sec) ---------------- +TotEng = -3304.9055 KinEng = 645.3353 Temp = 299.0285 +PotEng = -3950.2408 E_bond = 0.4360 E_angle = 2.9295 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9347 +E_coul = 27044.9889 E_long = -31749.5298 Press = -148.6736 +Volume = 11038.4247 SHAKE stats (type/ave/delta) on step 1700000 - 2 0.957012 5.0505e-06 - 2 104.52 0.000518377 ----------------- Step 1700000 ----- CPU = 12464.9800 (sec) ---------------- -TotEng = -3265.8276 KinEng = 646.9358 Temp = 299.7701 -PotEng = -3912.7634 E_bond = 0.2178 E_angle = 1.6340 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.4923 -E_coul = 27129.7357 E_long = -31779.8432 Press = 96.8563 -Volume = 11088.9429 + 2 0.956952 1.33496e-05 + 2 104.52 0.000768601 +---------------- Step 1700000 ----- CPU = 16182.1688 (sec) ---------------- +TotEng = -3276.4142 KinEng = 684.2282 Temp = 317.0503 +PotEng = -3960.6424 E_bond = 0.6679 E_angle = 1.5556 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.4116 +E_coul = 27078.6588 E_long = -31745.9362 Press = -347.1807 +Volume = 10644.4322 SHAKE stats (type/ave/delta) on step 1705000 - 2 0.957032 7.27988e-06 - 2 104.52 0.000752909 ----------------- Step 1705000 ----- CPU = 12501.7102 (sec) ---------------- -TotEng = -3296.3430 KinEng = 623.9008 Temp = 289.0964 -PotEng = -3920.2438 E_bond = 0.7221 E_angle = 1.6178 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.0712 -E_coul = 27158.4592 E_long = -31777.1140 Press = -522.3496 -Volume = 10915.9654 + 2 0.956973 1.06319e-05 + 2 104.52 0.00123067 +---------------- Step 1705000 ----- CPU = 16231.3975 (sec) ---------------- +TotEng = -3235.9235 KinEng = 663.4920 Temp = 307.4417 +PotEng = -3899.4156 E_bond = 0.7866 E_angle = 1.4414 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.0099 +E_coul = 27137.2020 E_long = -31749.8555 Press = 435.0371 +Volume = 10726.7160 SHAKE stats (type/ave/delta) on step 1710000 - 2 0.957032 5.72223e-06 - 2 104.52 0.000429935 ----------------- Step 1710000 ----- CPU = 12538.7795 (sec) ---------------- -TotEng = -3338.7347 KinEng = 634.5000 Temp = 294.0077 -PotEng = -3973.2347 E_bond = 0.7323 E_angle = 1.5623 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.7149 -E_coul = 27069.7407 E_long = -31778.9850 Press = -302.6501 -Volume = 10948.6572 + 2 0.957023 4.5959e-06 + 2 104.52 0.000419647 +---------------- Step 1710000 ----- CPU = 16279.7087 (sec) ---------------- +TotEng = -3358.3579 KinEng = 635.8891 Temp = 294.6514 +PotEng = -3994.2470 E_bond = 0.3721 E_angle = 1.8384 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.6229 +E_coul = 26964.8931 E_long = -31750.9735 Press = 445.4267 +Volume = 11052.8690 SHAKE stats (type/ave/delta) on step 1715000 - 2 0.95696 5.56454e-06 - 2 104.52 0.000434503 ----------------- Step 1715000 ----- CPU = 12575.6323 (sec) ---------------- -TotEng = -3343.6474 KinEng = 626.7332 Temp = 290.4089 -PotEng = -3970.3806 E_bond = 1.6310 E_angle = 1.7993 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9205 -E_coul = 27107.8429 E_long = -31781.5743 Press = -1165.2791 -Volume = 11144.4253 + 2 0.957047 5.65228e-06 + 2 104.52 0.000420994 +---------------- Step 1715000 ----- CPU = 16326.9182 (sec) ---------------- +TotEng = -3322.7368 KinEng = 631.8027 Temp = 292.7579 +PotEng = -3954.5395 E_bond = 0.8290 E_angle = 0.8492 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.1172 +E_coul = 26988.8756 E_long = -31747.2105 Press = 1013.9865 +Volume = 10849.5545 SHAKE stats (type/ave/delta) on step 1720000 - 2 0.956917 9.01915e-06 - 2 104.52 0.000757654 ----------------- Step 1720000 ----- CPU = 12612.3583 (sec) ---------------- -TotEng = -3271.1538 KinEng = 638.3250 Temp = 295.7801 -PotEng = -3909.4788 E_bond = 1.6344 E_angle = 2.4479 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.4026 -E_coul = 27125.9512 E_long = -31777.9150 Press = 199.0939 -Volume = 11071.9355 + 2 0.956938 7.07001e-06 + 2 104.52 0.000683194 +---------------- Step 1720000 ----- CPU = 16374.5191 (sec) ---------------- +TotEng = -3276.0021 KinEng = 673.8859 Temp = 312.2579 +PotEng = -3949.8880 E_bond = 0.5124 E_angle = 0.3255 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0175 +E_coul = 27055.0087 E_long = -31749.7521 Press = 339.1339 +Volume = 10893.7250 SHAKE stats (type/ave/delta) on step 1725000 - 2 0.957014 8.51659e-06 - 2 104.52 0.000697363 ----------------- Step 1725000 ----- CPU = 12648.5752 (sec) ---------------- -TotEng = -3329.8437 KinEng = 637.9885 Temp = 295.6242 -PotEng = -3967.8322 E_bond = 1.2120 E_angle = 0.5193 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.7780 -E_coul = 27053.8690 E_long = -31780.2105 Press = 289.9921 -Volume = 10764.0727 + 2 0.957001 1.73301e-05 + 2 104.52 0.00110142 +---------------- Step 1725000 ----- CPU = 16422.4996 (sec) ---------------- +TotEng = -3308.4848 KinEng = 647.0031 Temp = 299.8013 +PotEng = -3955.4879 E_bond = 1.5141 E_angle = 2.2757 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2377 +E_coul = 27024.9576 E_long = -31747.4729 Press = 273.1239 +Volume = 10856.6995 SHAKE stats (type/ave/delta) on step 1730000 - 2 0.956989 4.45903e-06 - 2 104.52 0.000491384 ----------------- Step 1730000 ----- CPU = 12684.7628 (sec) ---------------- -TotEng = -3236.6704 KinEng = 671.4104 Temp = 311.1109 -PotEng = -3908.0808 E_bond = 1.4502 E_angle = 0.8466 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 649.7434 -E_coul = 27219.2052 E_long = -31779.3261 Press = -1052.9393 -Volume = 10656.5047 + 2 0.957073 8.79837e-06 + 2 104.52 0.000674208 +---------------- Step 1730000 ----- CPU = 16470.4915 (sec) ---------------- +TotEng = -3341.2089 KinEng = 616.8964 Temp = 285.8508 +PotEng = -3958.1053 E_bond = 0.6483 E_angle = 1.8654 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.5451 +E_coul = 27025.5523 E_long = -31750.7164 Press = 178.3262 +Volume = 10955.5079 SHAKE stats (type/ave/delta) on step 1735000 - 2 0.956954 6.04842e-06 - 2 104.52 0.000417952 ----------------- Step 1735000 ----- CPU = 12721.9828 (sec) ---------------- -TotEng = -3275.0894 KinEng = 640.7968 Temp = 296.9255 -PotEng = -3915.8862 E_bond = 1.4632 E_angle = 1.1200 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.2064 -E_coul = 27140.1905 E_long = -31776.8665 Press = -896.5308 -Volume = 11211.8476 + 2 0.956985 7.3886e-06 + 2 104.52 0.000652096 +---------------- Step 1735000 ----- CPU = 16518.2882 (sec) ---------------- +TotEng = -3345.0191 KinEng = 635.3485 Temp = 294.4009 +PotEng = -3980.3675 E_bond = 0.3092 E_angle = 0.6222 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.9404 +E_coul = 26963.2832 E_long = -31746.5225 Press = 825.8537 +Volume = 10984.4407 SHAKE stats (type/ave/delta) on step 1740000 - 2 0.956966 5.8993e-06 - 2 104.52 0.000415105 ----------------- Step 1740000 ----- CPU = 12758.3345 (sec) ---------------- -TotEng = -3315.5385 KinEng = 645.1162 Temp = 298.9270 -PotEng = -3960.6548 E_bond = 0.7437 E_angle = 0.8660 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.8657 -E_coul = 27098.7539 E_long = -31779.8841 Press = -786.7327 -Volume = 11108.4593 + 2 0.95696 7.48512e-06 + 2 104.52 0.000560656 +---------------- Step 1740000 ----- CPU = 16566.2228 (sec) ---------------- +TotEng = -3291.4200 KinEng = 636.1517 Temp = 294.7731 +PotEng = -3927.5717 E_bond = 1.1581 E_angle = 3.1973 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.4371 +E_coul = 27060.5891 E_long = -31746.9534 Press = 332.4442 +Volume = 11140.6827 SHAKE stats (type/ave/delta) on step 1745000 - 2 0.957023 8.76723e-06 - 2 104.52 0.000636681 ----------------- Step 1745000 ----- CPU = 12794.5075 (sec) ---------------- -TotEng = -3318.2530 KinEng = 654.6663 Temp = 303.3522 -PotEng = -3972.9193 E_bond = 0.9507 E_angle = 0.4474 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.4907 -E_coul = 27057.1677 E_long = -31778.9758 Press = -332.0101 -Volume = 11120.2024 + 2 0.956975 5.15356e-06 + 2 104.52 0.000481195 +---------------- Step 1745000 ----- CPU = 16613.7759 (sec) ---------------- +TotEng = -3332.1975 KinEng = 648.0335 Temp = 300.2787 +PotEng = -3980.2309 E_bond = 0.7385 E_angle = 1.1901 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.4670 +E_coul = 27009.6592 E_long = -31748.2858 Press = -126.9524 +Volume = 11128.9769 SHAKE stats (type/ave/delta) on step 1750000 - 2 0.956989 8.63888e-06 - 2 104.52 0.000603853 ----------------- Step 1750000 ----- CPU = 12831.7978 (sec) ---------------- -TotEng = -3345.1922 KinEng = 660.7494 Temp = 306.1709 -PotEng = -4005.9416 E_bond = 1.2512 E_angle = 1.2955 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.0581 -E_coul = 27024.0197 E_long = -31780.5661 Press = -307.6093 -Volume = 10911.9466 + 2 0.957016 1.10429e-05 + 2 104.52 0.00115922 +---------------- Step 1750000 ----- CPU = 16661.7240 (sec) ---------------- +TotEng = -3218.9734 KinEng = 650.8412 Temp = 301.5798 +PotEng = -3869.8146 E_bond = 2.1687 E_angle = 2.4098 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.6841 +E_coul = 27151.4394 E_long = -31748.5165 Press = -122.6830 +Volume = 11045.7538 SHAKE stats (type/ave/delta) on step 1755000 - 2 0.957007 5.42057e-06 - 2 104.52 0.000585041 ----------------- Step 1755000 ----- CPU = 12867.0231 (sec) ---------------- -TotEng = -3245.9157 KinEng = 642.2768 Temp = 297.6113 -PotEng = -3888.1926 E_bond = 1.6233 E_angle = 0.6881 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.2085 -E_coul = 27222.6871 E_long = -31780.3995 Press = -576.7460 -Volume = 10808.8444 + 2 0.956974 1.0391e-05 + 2 104.52 0.00100046 +---------------- Step 1755000 ----- CPU = 16706.6830 (sec) ---------------- +TotEng = -3324.5904 KinEng = 636.7868 Temp = 295.0674 +PotEng = -3961.3773 E_bond = 0.1915 E_angle = 1.9852 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.5823 +E_coul = 27029.3121 E_long = -31753.4483 Press = -12.6242 +Volume = 11079.8318 SHAKE stats (type/ave/delta) on step 1760000 - 2 0.956984 7.50891e-06 - 2 104.52 0.000587742 ----------------- Step 1760000 ----- CPU = 12901.6924 (sec) ---------------- -TotEng = -3326.3009 KinEng = 636.8649 Temp = 295.1035 -PotEng = -3963.1657 E_bond = 0.8473 E_angle = 2.4867 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.8718 -E_coul = 27030.5522 E_long = -31777.9237 Press = 667.4645 -Volume = 10970.1330 + 2 0.956942 7.15944e-06 + 2 104.52 0.000576037 +---------------- Step 1760000 ----- CPU = 16752.4813 (sec) ---------------- +TotEng = -3284.4790 KinEng = 648.0060 Temp = 300.2660 +PotEng = -3932.4850 E_bond = 0.7794 E_angle = 1.5116 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.7149 +E_coul = 27083.2164 E_long = -31753.7074 Press = 269.7915 +Volume = 10866.8655 SHAKE stats (type/ave/delta) on step 1765000 - 2 0.956994 5.42728e-06 - 2 104.52 0.000523324 ----------------- Step 1765000 ----- CPU = 12936.6086 (sec) ---------------- -TotEng = -3362.3141 KinEng = 628.3304 Temp = 291.1489 -PotEng = -3990.6445 E_bond = 0.9519 E_angle = 0.9697 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.0964 -E_coul = 27011.5013 E_long = -31777.1639 Press = 101.6387 -Volume = 11070.9438 + 2 0.957002 6.20527e-06 + 2 104.52 0.000456846 +---------------- Step 1765000 ----- CPU = 16798.3825 (sec) ---------------- +TotEng = -3309.4864 KinEng = 657.6153 Temp = 304.7186 +PotEng = -3967.1016 E_bond = 0.3764 E_angle = 0.7296 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.4883 +E_coul = 26998.1109 E_long = -31750.8069 Press = 527.4832 +Volume = 10963.9901 SHAKE stats (type/ave/delta) on step 1770000 - 2 0.957005 1.05997e-05 - 2 104.52 0.000936173 ----------------- Step 1770000 ----- CPU = 12971.8380 (sec) ---------------- -TotEng = -3373.6515 KinEng = 633.0795 Temp = 293.3495 -PotEng = -4006.7310 E_bond = 1.6572 E_angle = 1.0381 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.9886 -E_coul = 26985.8206 E_long = -31782.2355 Press = 684.4838 -Volume = 10807.8362 + 2 0.95701 5.89026e-06 + 2 104.52 0.000481632 +---------------- Step 1770000 ----- CPU = 16844.8307 (sec) ---------------- +TotEng = -3319.5260 KinEng = 619.5639 Temp = 287.0868 +PotEng = -3939.0898 E_bond = 0.3308 E_angle = 3.0302 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.5675 +E_coul = 27099.2805 E_long = -31750.2988 Press = -962.9730 +Volume = 11123.2734 SHAKE stats (type/ave/delta) on step 1775000 - 2 0.957015 6.69806e-06 - 2 104.52 0.000518838 ----------------- Step 1775000 ----- CPU = 13006.8416 (sec) ---------------- -TotEng = -3303.3504 KinEng = 671.0204 Temp = 310.9301 -PotEng = -3974.3707 E_bond = 1.3555 E_angle = 2.1142 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.3906 -E_coul = 27079.1167 E_long = -31780.3477 Press = -757.6526 -Volume = 11011.3046 + 2 0.957009 8.13208e-06 + 2 104.52 0.000817481 +---------------- Step 1775000 ----- CPU = 16890.8707 (sec) ---------------- +TotEng = -3360.4181 KinEng = 637.1633 Temp = 295.2418 +PotEng = -3997.5814 E_bond = 0.4637 E_angle = 1.9214 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3310 +E_coul = 26991.2454 E_long = -31752.5430 Press = 181.3931 +Volume = 10712.9875 SHAKE stats (type/ave/delta) on step 1780000 - 2 0.956983 6.87156e-06 - 2 104.52 0.000560488 ----------------- Step 1780000 ----- CPU = 13043.7265 (sec) ---------------- -TotEng = -3340.5956 KinEng = 617.4068 Temp = 286.0873 -PotEng = -3958.0024 E_bond = 0.8769 E_angle = 0.4790 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.3797 -E_coul = 27009.9428 E_long = -31778.6808 Press = 1129.6124 -Volume = 10978.8122 + 2 0.957059 5.38437e-06 + 2 104.52 0.000419019 +---------------- Step 1780000 ----- CPU = 16941.0795 (sec) ---------------- +TotEng = -3298.3784 KinEng = 628.3212 Temp = 291.1447 +PotEng = -3926.6996 E_bond = 1.1641 E_angle = 0.9835 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 664.1265 +E_coul = 27156.4497 E_long = -31749.4234 Press = -1279.9064 +Volume = 10945.6655 SHAKE stats (type/ave/delta) on step 1785000 - 2 0.957049 1.14992e-05 - 2 104.52 0.000629848 ----------------- Step 1785000 ----- CPU = 13080.9828 (sec) ---------------- -TotEng = -3391.2473 KinEng = 613.9361 Temp = 284.4791 -PotEng = -4005.1835 E_bond = 1.1455 E_angle = 2.2853 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.9058 -E_coul = 27008.9557 E_long = -31777.4757 Press = -452.7768 -Volume = 11105.1507 + 2 0.956968 5.24313e-06 + 2 104.52 0.000451662 +---------------- Step 1785000 ----- CPU = 16988.9901 (sec) ---------------- +TotEng = -3226.7776 KinEng = 680.8960 Temp = 315.5062 +PotEng = -3907.6736 E_bond = 0.4177 E_angle = 1.8505 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.2967 +E_coul = 27122.0885 E_long = -31751.3270 Press = -128.8159 +Volume = 10988.1813 SHAKE stats (type/ave/delta) on step 1790000 - 2 0.956999 8.56447e-06 - 2 104.52 0.000715827 ----------------- Step 1790000 ----- CPU = 13118.1160 (sec) ---------------- -TotEng = -3276.7123 KinEng = 645.1402 Temp = 298.9381 -PotEng = -3921.8524 E_bond = 0.3737 E_angle = 4.3067 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.7338 -E_coul = 27051.8542 E_long = -31779.1208 Press = 2009.5172 -Volume = 10722.9516 + 2 0.957003 8.02124e-06 + 2 104.52 0.000578169 +---------------- Step 1790000 ----- CPU = 17036.4340 (sec) ---------------- +TotEng = -3268.4936 KinEng = 642.2163 Temp = 297.5832 +PotEng = -3910.7099 E_bond = 0.1629 E_angle = 2.3191 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 661.7239 +E_coul = 27173.9636 E_long = -31748.8793 Press = -1275.1414 +Volume = 10991.5887 SHAKE stats (type/ave/delta) on step 1795000 - 2 0.956965 1.25716e-05 - 2 104.52 0.000905765 ----------------- Step 1795000 ----- CPU = 13155.5936 (sec) ---------------- -TotEng = -3229.4387 KinEng = 675.9414 Temp = 313.2104 -PotEng = -3905.3801 E_bond = 0.8664 E_angle = 0.8270 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.5659 -E_coul = 27118.5042 E_long = -31780.1436 Press = 726.5488 -Volume = 11183.6466 + 2 0.957013 6.97312e-06 + 2 104.52 0.000988257 +---------------- Step 1795000 ----- CPU = 17084.1401 (sec) ---------------- +TotEng = -3295.0182 KinEng = 630.6720 Temp = 292.2340 +PotEng = -3925.6902 E_bond = 0.9083 E_angle = 3.4500 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3560 +E_coul = 27091.5483 E_long = -31750.9528 Press = -79.8259 +Volume = 10981.6657 SHAKE stats (type/ave/delta) on step 1800000 - 2 0.957008 4.41162e-06 - 2 104.52 0.00041673 ----------------- Step 1800000 ----- CPU = 13192.4314 (sec) ---------------- -TotEng = -3276.4237 KinEng = 655.7539 Temp = 303.8561 -PotEng = -3932.1776 E_bond = 1.1472 E_angle = 2.6210 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.2668 -E_coul = 27118.7873 E_long = -31778.0000 Press = 11.6139 -Volume = 10813.8278 + 2 0.95702 6.93158e-06 + 2 104.52 0.000506249 +---------------- Step 1800000 ----- CPU = 17133.1716 (sec) ---------------- +TotEng = -3312.8818 KinEng = 638.3369 Temp = 295.7856 +PotEng = -3951.2187 E_bond = 1.1311 E_angle = 1.2660 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.8602 +E_coul = 27110.2224 E_long = -31747.6984 Press = -1091.9969 +Volume = 11014.2672 SHAKE stats (type/ave/delta) on step 1805000 - 2 0.956962 1.16013e-05 - 2 104.52 0.00106216 ----------------- Step 1805000 ----- CPU = 13229.4825 (sec) ---------------- -TotEng = -3327.1637 KinEng = 644.6592 Temp = 298.7152 -PotEng = -3971.8229 E_bond = 1.0252 E_angle = 1.2453 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.1093 -E_coul = 27044.0440 E_long = -31778.2468 Press = 347.2600 -Volume = 10832.6040 + 2 0.956981 4.88911e-06 + 2 104.52 0.000412773 +---------------- Step 1805000 ----- CPU = 17180.6799 (sec) ---------------- +TotEng = -3232.3209 KinEng = 650.6020 Temp = 301.4689 +PotEng = -3882.9228 E_bond = 0.1776 E_angle = 2.3098 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 669.1320 +E_coul = 27196.8015 E_long = -31751.3438 Press = -1278.8063 +Volume = 11139.2038 SHAKE stats (type/ave/delta) on step 1810000 - 2 0.957009 4.91247e-06 - 2 104.52 0.000427988 ----------------- Step 1810000 ----- CPU = 13266.1587 (sec) ---------------- -TotEng = -3258.7239 KinEng = 639.0535 Temp = 296.1177 -PotEng = -3897.7774 E_bond = 2.1150 E_angle = 1.2100 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.8201 -E_coul = 27161.8225 E_long = -31780.7450 Press = -453.6082 -Volume = 11167.7203 + 2 0.957051 1.11394e-05 + 2 104.52 0.000864921 +---------------- Step 1810000 ----- CPU = 17228.0209 (sec) ---------------- +TotEng = -3321.3415 KinEng = 660.8578 Temp = 306.2211 +PotEng = -3982.1993 E_bond = 0.3863 E_angle = 1.7596 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.3887 +E_coul = 27030.7224 E_long = -31749.4563 Press = -567.3155 +Volume = 11211.9031 SHAKE stats (type/ave/delta) on step 1815000 - 2 0.957086 8.39627e-06 - 2 104.52 0.000705228 ----------------- Step 1815000 ----- CPU = 13302.9177 (sec) ---------------- -TotEng = -3229.8228 KinEng = 677.3030 Temp = 313.8413 -PotEng = -3907.1258 E_bond = 1.1709 E_angle = 2.1953 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3685 -E_coul = 27110.7165 E_long = -31776.5770 Press = 732.4647 -Volume = 11034.8696 + 2 0.957002 1.08104e-05 + 2 104.52 0.000740664 +---------------- Step 1815000 ----- CPU = 17276.3700 (sec) ---------------- +TotEng = -3314.7424 KinEng = 636.3426 Temp = 294.8616 +PotEng = -3951.0850 E_bond = 0.2881 E_angle = 0.5109 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5871 +E_coul = 27037.5082 E_long = -31748.9793 Press = 464.4068 +Volume = 10954.1973 SHAKE stats (type/ave/delta) on step 1820000 - 2 0.957014 5.86554e-06 - 2 104.52 0.000483927 ----------------- Step 1820000 ----- CPU = 13339.5487 (sec) ---------------- -TotEng = -3361.8753 KinEng = 656.6401 Temp = 304.2668 -PotEng = -4018.5154 E_bond = 0.0748 E_angle = 2.2766 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.5512 -E_coul = 26978.4494 E_long = -31776.8673 Press = 380.1535 -Volume = 10891.2824 + 2 0.957029 9.62635e-06 + 2 104.52 0.00070259 +---------------- Step 1820000 ----- CPU = 17324.3497 (sec) ---------------- +TotEng = -3323.8340 KinEng = 665.7983 Temp = 308.5104 +PotEng = -3989.6323 E_bond = 0.6003 E_angle = 1.2862 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.0746 +E_coul = 26980.7572 E_long = -31750.3506 Press = 816.8822 +Volume = 10806.4811 SHAKE stats (type/ave/delta) on step 1825000 - 2 0.956962 4.94251e-06 - 2 104.52 0.000444885 ----------------- Step 1825000 ----- CPU = 13375.7724 (sec) ---------------- -TotEng = -3331.8406 KinEng = 654.3497 Temp = 303.2055 -PotEng = -3986.1903 E_bond = 0.4796 E_angle = 2.3808 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.5369 -E_coul = 27060.5721 E_long = -31780.1599 Press = -715.0204 -Volume = 11085.5425 + 2 0.956989 5.18216e-06 + 2 104.52 0.00041972 +---------------- Step 1825000 ----- CPU = 17373.3976 (sec) ---------------- +TotEng = -3272.6534 KinEng = 686.6804 Temp = 318.1865 +PotEng = -3959.3338 E_bond = 0.5921 E_angle = 1.3878 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.4895 +E_coul = 27071.2049 E_long = -31749.0080 Press = -716.1009 +Volume = 10960.7777 SHAKE stats (type/ave/delta) on step 1830000 - 2 0.956982 5.8383e-06 - 2 104.52 0.000708445 ----------------- Step 1830000 ----- CPU = 13412.1479 (sec) ---------------- -TotEng = -3244.4183 KinEng = 671.0249 Temp = 310.9322 -PotEng = -3915.4432 E_bond = 0.7674 E_angle = 3.1733 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.5134 -E_coul = 27156.0233 E_long = -31776.9206 Press = -295.0817 -Volume = 10948.0122 + 2 0.957022 8.48454e-06 + 2 104.52 0.000715748 +---------------- Step 1830000 ----- CPU = 17422.2204 (sec) ---------------- +TotEng = -3284.0812 KinEng = 632.4830 Temp = 293.0731 +PotEng = -3916.5643 E_bond = 0.3031 E_angle = 2.0777 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.9065 +E_coul = 27078.3988 E_long = -31750.2504 Press = 267.4351 +Volume = 11018.0211 SHAKE stats (type/ave/delta) on step 1835000 - 2 0.957 1.19134e-05 - 2 104.52 0.000873816 ----------------- Step 1835000 ----- CPU = 13449.0696 (sec) ---------------- -TotEng = -3354.6921 KinEng = 637.5772 Temp = 295.4336 -PotEng = -3992.2693 E_bond = 1.5283 E_angle = 1.8542 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.5275 -E_coul = 27029.5072 E_long = -31776.6864 Press = -23.8558 -Volume = 10948.7577 + 2 0.95698 9.18021e-06 + 2 104.52 0.000649489 +---------------- Step 1835000 ----- CPU = 17470.3785 (sec) ---------------- +TotEng = -3293.0070 KinEng = 649.6134 Temp = 301.0108 +PotEng = -3942.6204 E_bond = 0.4110 E_angle = 1.2443 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.8665 +E_coul = 27097.9045 E_long = -31748.0467 Press = -739.6704 +Volume = 10862.2215 SHAKE stats (type/ave/delta) on step 1840000 - 2 0.957024 1.4419e-05 - 2 104.52 0.00107707 ----------------- Step 1840000 ----- CPU = 13485.2787 (sec) ---------------- -TotEng = -3350.2879 KinEng = 595.2639 Temp = 275.8269 -PotEng = -3945.5517 E_bond = 0.4578 E_angle = 3.6582 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.4515 -E_coul = 27066.8073 E_long = -31779.9265 Press = 378.9104 -Volume = 11028.4689 + 2 0.956944 5.23668e-06 + 2 104.52 0.000412864 +---------------- Step 1840000 ----- CPU = 17518.9020 (sec) ---------------- +TotEng = -3229.8366 KinEng = 686.9269 Temp = 318.3007 +PotEng = -3916.7635 E_bond = 0.8337 E_angle = 0.6952 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.1328 +E_coul = 27102.1333 E_long = -31747.5587 Press = -137.8772 +Volume = 10996.8884 SHAKE stats (type/ave/delta) on step 1845000 - 2 0.957037 5.44329e-06 - 2 104.52 0.000375051 ----------------- Step 1845000 ----- CPU = 13523.7273 (sec) ---------------- -TotEng = -3307.4732 KinEng = 647.1965 Temp = 299.8909 -PotEng = -3954.6696 E_bond = 0.3328 E_angle = 2.9741 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.5964 -E_coul = 27040.7159 E_long = -31778.2889 Press = 728.1518 -Volume = 10975.2530 + 2 0.956994 7.70533e-06 + 2 104.52 0.000694298 +---------------- Step 1845000 ----- CPU = 17567.0169 (sec) ---------------- +TotEng = -3262.0435 KinEng = 669.6394 Temp = 310.2903 +PotEng = -3931.6829 E_bond = 0.2799 E_angle = 2.6457 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.2879 +E_coul = 27099.1729 E_long = -31747.0693 Press = -558.0121 +Volume = 10920.4692 SHAKE stats (type/ave/delta) on step 1850000 - 2 0.957006 7.51601e-06 - 2 104.52 0.000676669 ----------------- Step 1850000 ----- CPU = 13560.8097 (sec) ---------------- -TotEng = -3278.6088 KinEng = 687.0639 Temp = 318.3642 -PotEng = -3965.6728 E_bond = 0.9097 E_angle = 1.7185 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4472 -E_coul = 27084.4847 E_long = -31779.2328 Press = -346.4452 -Volume = 11051.7877 + 2 0.957028 5.41048e-06 + 2 104.52 0.000667842 +---------------- Step 1850000 ----- CPU = 17615.1378 (sec) ---------------- +TotEng = -3331.5548 KinEng = 627.1192 Temp = 290.5877 +PotEng = -3958.6740 E_bond = 0.2633 E_angle = 1.7053 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7115 +E_coul = 27040.4780 E_long = -31750.8321 Press = 126.3032 +Volume = 10879.1102 SHAKE stats (type/ave/delta) on step 1855000 - 2 0.956973 5.15652e-06 - 2 104.52 0.000407245 ----------------- Step 1855000 ----- CPU = 13597.9401 (sec) ---------------- -TotEng = -3217.8975 KinEng = 673.0781 Temp = 311.8836 -PotEng = -3890.9756 E_bond = 1.0286 E_angle = 3.5944 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.2422 -E_coul = 27167.8101 E_long = -31775.6509 Press = -15.1586 -Volume = 10905.5813 + 2 0.957058 5.41911e-06 + 2 104.52 0.000441614 +---------------- Step 1855000 ----- CPU = 17663.0373 (sec) ---------------- +TotEng = -3345.9467 KinEng = 634.2141 Temp = 293.8753 +PotEng = -3980.1608 E_bond = 0.4085 E_angle = 1.2901 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 832.6473 +E_coul = 26936.6253 E_long = -31751.1321 Press = 1607.1853 +Volume = 10774.3907 SHAKE stats (type/ave/delta) on step 1860000 - 2 0.956968 1.04948e-05 - 2 104.52 0.000859034 ----------------- Step 1860000 ----- CPU = 13635.6840 (sec) ---------------- -TotEng = -3282.4317 KinEng = 649.4144 Temp = 300.9186 -PotEng = -3931.8461 E_bond = 0.8112 E_angle = 1.1244 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1376 -E_coul = 27083.5622 E_long = -31776.4815 Press = 438.6013 -Volume = 10828.3064 + 2 0.956991 1.03478e-05 + 2 104.52 0.000775298 +---------------- Step 1860000 ----- CPU = 17711.2219 (sec) ---------------- +TotEng = -3330.1585 KinEng = 641.4989 Temp = 297.2508 +PotEng = -3971.6574 E_bond = 0.3196 E_angle = 3.3270 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 819.4872 +E_coul = 26956.6014 E_long = -31751.3926 Press = 1679.9321 +Volume = 10841.5308 SHAKE stats (type/ave/delta) on step 1865000 - 2 0.957034 6.33352e-06 - 2 104.52 0.000523436 ----------------- Step 1865000 ----- CPU = 13673.2015 (sec) ---------------- -TotEng = -3226.4448 KinEng = 683.0033 Temp = 316.4827 -PotEng = -3909.4482 E_bond = 1.9018 E_angle = 2.5889 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.7233 -E_coul = 27082.0013 E_long = -31775.6634 Press = 1106.3616 -Volume = 10941.5457 + 2 0.957018 9.25151e-06 + 2 104.52 0.000518742 +---------------- Step 1865000 ----- CPU = 17758.6603 (sec) ---------------- +TotEng = -3241.6151 KinEng = 661.4189 Temp = 306.4811 +PotEng = -3903.0340 E_bond = 1.0296 E_angle = 3.8453 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.9270 +E_coul = 27149.7583 E_long = -31747.5941 Press = -908.2741 +Volume = 11150.3296 SHAKE stats (type/ave/delta) on step 1870000 - 2 0.957009 6.22157e-06 - 2 104.52 0.000606878 ----------------- Step 1870000 ----- CPU = 13711.0285 (sec) ---------------- -TotEng = -3259.8588 KinEng = 663.7077 Temp = 307.5417 -PotEng = -3923.5665 E_bond = 0.4238 E_angle = 2.2907 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.4358 -E_coul = 27150.7131 E_long = -31777.4298 Press = -323.8681 -Volume = 10926.1449 + 2 0.956989 7.52495e-06 + 2 104.52 0.000555657 +---------------- Step 1870000 ----- CPU = 17807.1613 (sec) ---------------- +TotEng = -3242.4778 KinEng = 647.6245 Temp = 300.0892 +PotEng = -3890.1023 E_bond = 0.5498 E_angle = 0.9332 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 668.0074 +E_coul = 27188.9568 E_long = -31748.5495 Press = -1181.1208 +Volume = 11158.5981 SHAKE stats (type/ave/delta) on step 1875000 - 2 0.956941 4.20104e-06 - 2 104.52 0.000425677 ----------------- Step 1875000 ----- CPU = 13748.7811 (sec) ---------------- -TotEng = -3231.3419 KinEng = 671.1129 Temp = 310.9730 -PotEng = -3902.4548 E_bond = 0.9506 E_angle = 3.5366 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.4064 -E_coul = 27131.3027 E_long = -31778.6511 Press = 1178.8873 -Volume = 10547.2817 + 2 0.956981 6.26729e-06 + 2 104.52 0.000588086 +---------------- Step 1875000 ----- CPU = 17855.2835 (sec) ---------------- +TotEng = -3266.8891 KinEng = 621.2403 Temp = 287.8636 +PotEng = -3888.1294 E_bond = 0.3027 E_angle = 1.6760 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.0695 +E_coul = 27156.2096 E_long = -31747.3872 Press = -436.4172 +Volume = 10922.1027 SHAKE stats (type/ave/delta) on step 1880000 - 2 0.956933 6.54721e-06 - 2 104.52 0.000482562 ----------------- Step 1880000 ----- CPU = 13784.9164 (sec) ---------------- -TotEng = -3254.6259 KinEng = 654.2797 Temp = 303.1730 -PotEng = -3908.9056 E_bond = 1.8107 E_angle = 1.8040 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.0861 -E_coul = 27102.5191 E_long = -31777.1254 Press = 1110.7949 -Volume = 10920.3070 + 2 0.95703 6.63971e-06 + 2 104.52 0.000781721 +---------------- Step 1880000 ----- CPU = 17901.2283 (sec) ---------------- +TotEng = -3294.0889 KinEng = 622.7963 Temp = 288.5846 +PotEng = -3916.8852 E_bond = 0.6381 E_angle = 2.4262 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.4655 +E_coul = 27061.3962 E_long = -31745.8113 Press = 671.5885 +Volume = 10762.0882 SHAKE stats (type/ave/delta) on step 1885000 - 2 0.956978 9.05674e-06 - 2 104.52 0.000726324 ----------------- Step 1885000 ----- CPU = 13820.3327 (sec) ---------------- -TotEng = -3270.6080 KinEng = 660.3566 Temp = 305.9889 -PotEng = -3930.9646 E_bond = 0.4171 E_angle = 2.7000 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.6534 -E_coul = 27089.9828 E_long = -31778.7179 Press = 340.1032 -Volume = 11012.0676 + 2 0.95693 9.03421e-06 + 2 104.52 0.000907257 +---------------- Step 1885000 ----- CPU = 17946.9248 (sec) ---------------- +TotEng = -3307.5771 KinEng = 637.7385 Temp = 295.5083 +PotEng = -3945.3156 E_bond = 0.5084 E_angle = 2.2438 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.8933 +E_coul = 26996.8627 E_long = -31751.8238 Press = 1194.9314 +Volume = 11133.1582 SHAKE stats (type/ave/delta) on step 1890000 - 2 0.957018 6.24544e-06 - 2 104.52 0.000478015 ----------------- Step 1890000 ----- CPU = 13856.0085 (sec) ---------------- -TotEng = -3317.4233 KinEng = 661.0393 Temp = 306.3052 -PotEng = -3978.4626 E_bond = 1.1290 E_angle = 1.4239 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5594 -E_coul = 27044.2558 E_long = -31778.8307 Press = 354.6521 -Volume = 10823.3793 + 2 0.957025 7.4175e-06 + 2 104.52 0.00066564 +---------------- Step 1890000 ----- CPU = 17993.1116 (sec) ---------------- +TotEng = -3240.4298 KinEng = 668.5728 Temp = 309.7960 +PotEng = -3909.0027 E_bond = 0.5319 E_angle = 2.5619 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6674 +E_coul = 27078.0278 E_long = -31747.7917 Press = 556.0189 +Volume = 10921.5065 SHAKE stats (type/ave/delta) on step 1895000 - 2 0.957003 4.74639e-06 - 2 104.52 0.000459602 ----------------- Step 1895000 ----- CPU = 13891.1657 (sec) ---------------- -TotEng = -3283.8974 KinEng = 632.7442 Temp = 293.1942 -PotEng = -3916.6416 E_bond = 1.5579 E_angle = 1.1832 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 676.8671 -E_coul = 27180.8751 E_long = -31777.1249 Press = -1087.7633 -Volume = 11007.2656 + 2 0.957034 1.19466e-05 + 2 104.52 0.00097535 +---------------- Step 1895000 ----- CPU = 18039.8706 (sec) ---------------- +TotEng = -3326.6861 KinEng = 634.4384 Temp = 293.9792 +PotEng = -3961.1245 E_bond = 0.1713 E_angle = 1.1006 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.7327 +E_coul = 27000.9857 E_long = -31749.1148 Press = 1196.0336 +Volume = 10645.6591 SHAKE stats (type/ave/delta) on step 1900000 - 2 0.956983 9.22166e-06 - 2 104.52 0.000642766 ----------------- Step 1900000 ----- CPU = 13927.6412 (sec) ---------------- -TotEng = -3353.3330 KinEng = 633.9621 Temp = 293.7585 -PotEng = -3987.2951 E_bond = 0.5655 E_angle = 1.2339 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.7145 -E_coul = 26993.2567 E_long = -31780.0657 Press = 740.5237 -Volume = 11006.2220 + 2 0.957034 1.24478e-05 + 2 104.52 0.000897461 +---------------- Step 1900000 ----- CPU = 18086.4010 (sec) ---------------- +TotEng = -3239.3010 KinEng = 697.9023 Temp = 323.3864 +PotEng = -3937.2033 E_bond = 0.8831 E_angle = 1.0282 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.2103 +E_coul = 27068.0642 E_long = -31749.3890 Press = 36.0125 +Volume = 11121.9286 SHAKE stats (type/ave/delta) on step 1905000 - 2 0.957017 8.02149e-06 - 2 104.52 0.000576531 ----------------- Step 1905000 ----- CPU = 13964.5356 (sec) ---------------- -TotEng = -3306.1911 KinEng = 642.0934 Temp = 297.5263 -PotEng = -3948.2845 E_bond = 1.2722 E_angle = 1.8103 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.9614 -E_coul = 27027.2072 E_long = -31777.5355 Press = 1337.2840 -Volume = 10805.2682 + 2 0.956975 4.52973e-06 + 2 104.52 0.000389187 +---------------- Step 1905000 ----- CPU = 18134.0750 (sec) ---------------- +TotEng = -3260.6272 KinEng = 674.5097 Temp = 312.5470 +PotEng = -3935.1369 E_bond = 2.1539 E_angle = 1.0671 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.4018 +E_coul = 27078.9640 E_long = -31750.7236 Press = 216.9086 +Volume = 10998.6536 SHAKE stats (type/ave/delta) on step 1910000 - 2 0.957027 4.73263e-06 - 2 104.52 0.000416799 ----------------- Step 1910000 ----- CPU = 14002.3258 (sec) ---------------- -TotEng = -3271.6965 KinEng = 672.6166 Temp = 311.6698 -PotEng = -3944.3131 E_bond = 0.7860 E_angle = 0.8849 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.7043 -E_coul = 27045.8468 E_long = -31775.5352 Press = 849.3968 -Volume = 10974.8637 + 2 0.957026 9.9742e-06 + 2 104.52 0.000586233 +---------------- Step 1910000 ----- CPU = 18182.1721 (sec) ---------------- +TotEng = -3417.3651 KinEng = 601.9276 Temp = 278.9147 +PotEng = -4019.2927 E_bond = 0.2698 E_angle = 2.9197 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.5909 +E_coul = 26952.8723 E_long = -31750.9453 Press = 295.6613 +Volume = 10689.8262 SHAKE stats (type/ave/delta) on step 1915000 - 2 0.957019 6.00393e-06 - 2 104.52 0.000451946 ----------------- Step 1915000 ----- CPU = 14039.9336 (sec) ---------------- -TotEng = -3275.4239 KinEng = 630.1473 Temp = 291.9908 -PotEng = -3905.5712 E_bond = 1.3532 E_angle = 0.5854 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.1800 -E_coul = 27121.4608 E_long = -31776.1505 Press = 261.0154 -Volume = 11036.9153 + 2 0.956985 5.37883e-06 + 2 104.52 0.000549334 +---------------- Step 1915000 ----- CPU = 18229.0987 (sec) ---------------- +TotEng = -3254.3251 KinEng = 672.4284 Temp = 311.5826 +PotEng = -3926.7536 E_bond = 0.2940 E_angle = 0.4070 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.0404 +E_coul = 27083.6649 E_long = -31752.1599 Press = 401.4894 +Volume = 10879.3753 SHAKE stats (type/ave/delta) on step 1920000 - 2 0.957047 5.62246e-06 - 2 104.52 0.000463665 ----------------- Step 1920000 ----- CPU = 14077.6914 (sec) ---------------- -TotEng = -3357.6664 KinEng = 633.2962 Temp = 293.4499 -PotEng = -3990.9626 E_bond = 0.1754 E_angle = 0.4534 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.6944 -E_coul = 27024.4417 E_long = -31781.7275 Press = 62.3066 -Volume = 10974.9025 + 2 0.957025 1.61898e-05 + 2 104.52 0.00110062 +---------------- Step 1920000 ----- CPU = 18277.0014 (sec) ---------------- +TotEng = -3341.1011 KinEng = 625.9902 Temp = 290.0645 +PotEng = -3967.0913 E_bond = 0.3944 E_angle = 2.1670 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.9077 +E_coul = 27041.1878 E_long = -31747.7481 Press = -763.8650 +Volume = 11170.6723 SHAKE stats (type/ave/delta) on step 1925000 - 2 0.956989 1.11178e-05 - 2 104.52 0.000859407 ----------------- Step 1925000 ----- CPU = 14115.5134 (sec) ---------------- -TotEng = -3307.3822 KinEng = 643.4174 Temp = 298.1398 -PotEng = -3950.7996 E_bond = 0.5824 E_angle = 0.2529 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.4588 -E_coul = 27042.2706 E_long = -31775.3643 Press = 520.9424 -Volume = 11015.1831 + 2 0.956914 5.28371e-06 + 2 104.52 0.000391139 +---------------- Step 1925000 ----- CPU = 18325.2733 (sec) ---------------- +TotEng = -3285.5718 KinEng = 635.3428 Temp = 294.3983 +PotEng = -3920.9146 E_bond = 0.1209 E_angle = 2.2458 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1898 +E_coul = 27111.7529 E_long = -31751.2239 Press = -109.0280 +Volume = 10924.7078 SHAKE stats (type/ave/delta) on step 1930000 - 2 0.956976 1.10639e-05 - 2 104.52 0.00127186 ----------------- Step 1930000 ----- CPU = 14152.3848 (sec) ---------------- -TotEng = -3275.6911 KinEng = 640.7121 Temp = 296.8862 -PotEng = -3916.4032 E_bond = 1.3916 E_angle = 1.2235 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.4783 -E_coul = 27084.2018 E_long = -31775.6985 Press = 892.4036 -Volume = 10999.7975 + 2 0.957014 4.53313e-06 + 2 104.52 0.000479246 +---------------- Step 1930000 ----- CPU = 18374.1279 (sec) ---------------- +TotEng = -3296.8799 KinEng = 643.7853 Temp = 298.3102 +PotEng = -3940.6652 E_bond = 0.7956 E_angle = 0.7532 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.8859 +E_coul = 27047.1291 E_long = -31751.2291 Press = 857.0773 +Volume = 10560.4265 SHAKE stats (type/ave/delta) on step 1935000 - 2 0.956994 1.61279e-05 - 2 104.52 0.00182653 ----------------- Step 1935000 ----- CPU = 14189.4821 (sec) ---------------- -TotEng = -3250.9879 KinEng = 651.5375 Temp = 301.9024 -PotEng = -3902.5254 E_bond = 1.6283 E_angle = 0.5683 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.9870 -E_coul = 27177.3835 E_long = -31778.0925 Press = -350.4390 -Volume = 10751.1961 + 2 0.957041 1.18176e-05 + 2 104.52 0.00159301 +---------------- Step 1935000 ----- CPU = 18422.5532 (sec) ---------------- +TotEng = -3230.7787 KinEng = 661.3625 Temp = 306.4550 +PotEng = -3892.1413 E_bond = 0.2265 E_angle = 2.3255 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.9690 +E_coul = 27142.6969 E_long = -31750.3591 Press = -255.5311 +Volume = 10940.8308 SHAKE stats (type/ave/delta) on step 1940000 - 2 0.957038 1.06424e-05 - 2 104.52 0.000922111 ----------------- Step 1940000 ----- CPU = 14226.2364 (sec) ---------------- -TotEng = -3290.0413 KinEng = 635.7195 Temp = 294.5728 -PotEng = -3925.7607 E_bond = 1.0436 E_angle = 0.8869 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.2939 -E_coul = 27118.0960 E_long = -31778.0811 Press = 335.1014 -Volume = 10867.2671 + 2 0.957048 6.72563e-06 + 2 104.52 0.000565267 +---------------- Step 1940000 ----- CPU = 18470.9586 (sec) ---------------- +TotEng = -3321.0468 KinEng = 617.2479 Temp = 286.0137 +PotEng = -3938.2948 E_bond = 0.0801 E_angle = 1.7500 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5590 +E_coul = 27062.3778 E_long = -31747.0617 Press = 340.2120 +Volume = 10860.1442 SHAKE stats (type/ave/delta) on step 1945000 - 2 0.957026 1.10782e-05 - 2 104.52 0.00117874 ----------------- Step 1945000 ----- CPU = 14263.6955 (sec) ---------------- -TotEng = -3280.9359 KinEng = 677.6668 Temp = 314.0099 -PotEng = -3958.6027 E_bond = 0.9889 E_angle = 1.4522 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.1271 -E_coul = 27017.2012 E_long = -31777.3722 Press = 1464.7502 -Volume = 10754.1371 + 2 0.956916 5.36824e-06 + 2 104.52 0.000429312 +---------------- Step 1945000 ----- CPU = 18518.8172 (sec) ---------------- +TotEng = -3289.9765 KinEng = 646.4698 Temp = 299.5542 +PotEng = -3936.4463 E_bond = 0.3661 E_angle = 2.1288 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.5327 +E_coul = 27046.9168 E_long = -31749.3908 Press = 985.1292 +Volume = 10801.3677 SHAKE stats (type/ave/delta) on step 1950000 - 2 0.957032 6.4266e-06 - 2 104.52 0.000497145 ----------------- Step 1950000 ----- CPU = 14301.0532 (sec) ---------------- -TotEng = -3235.2893 KinEng = 671.2052 Temp = 311.0158 -PotEng = -3906.4945 E_bond = 0.8539 E_angle = 0.9108 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.3506 -E_coul = 27087.7344 E_long = -31778.3443 Press = 1326.0196 -Volume = 10867.8898 + 2 0.957012 9.27986e-06 + 2 104.52 0.00100077 +---------------- Step 1950000 ----- CPU = 18565.8862 (sec) ---------------- +TotEng = -3312.6330 KinEng = 647.5653 Temp = 300.0618 +PotEng = -3960.1982 E_bond = 1.0316 E_angle = 3.8407 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0986 +E_coul = 27025.7606 E_long = -31746.9297 Press = 214.5777 +Volume = 10866.3955 SHAKE stats (type/ave/delta) on step 1955000 - 2 0.956958 6.06217e-06 - 2 104.52 0.000715866 ----------------- Step 1955000 ----- CPU = 14339.4092 (sec) ---------------- -TotEng = -3302.2348 KinEng = 637.6841 Temp = 295.4832 -PotEng = -3939.9189 E_bond = 2.2866 E_angle = 0.8563 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.2043 -E_coul = 27106.2271 E_long = -31779.4932 Press = -184.1241 -Volume = 10883.4546 + 2 0.957019 5.03313e-06 + 2 104.52 0.000444461 +---------------- Step 1955000 ----- CPU = 18615.3781 (sec) ---------------- +TotEng = -3299.6177 KinEng = 635.9300 Temp = 294.6703 +PotEng = -3935.5476 E_bond = 0.3444 E_angle = 2.8173 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.3588 +E_coul = 27115.9241 E_long = -31749.9923 Press = -719.9741 +Volume = 10891.1775 SHAKE stats (type/ave/delta) on step 1960000 - 2 0.95704 5.90471e-06 - 2 104.52 0.000510709 ----------------- Step 1960000 ----- CPU = 14377.0349 (sec) ---------------- -TotEng = -3271.2504 KinEng = 686.2332 Temp = 317.9793 -PotEng = -3957.4836 E_bond = 1.4680 E_angle = 1.2209 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.8737 -E_coul = 27032.7029 E_long = -31776.7491 Press = 1122.0261 -Volume = 10846.3061 + 2 0.956975 6.86254e-06 + 2 104.52 0.000709852 +---------------- Step 1960000 ----- CPU = 18664.2343 (sec) ---------------- +TotEng = -3264.4478 KinEng = 649.5471 Temp = 300.9801 +PotEng = -3913.9949 E_bond = 0.2355 E_angle = 2.2671 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8609 +E_coul = 27085.8350 E_long = -31751.1933 Press = 613.8153 +Volume = 10773.5984 SHAKE stats (type/ave/delta) on step 1965000 - 2 0.956979 6.19686e-06 - 2 104.52 0.000551312 ----------------- Step 1965000 ----- CPU = 14413.2830 (sec) ---------------- -TotEng = -3341.0217 KinEng = 639.7286 Temp = 296.4305 -PotEng = -3980.7502 E_bond = 2.2594 E_angle = 0.3345 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.5477 -E_coul = 27024.7401 E_long = -31778.6319 Press = -183.2838 -Volume = 11125.5518 + 2 0.957 7.48116e-06 + 2 104.52 0.000459164 +---------------- Step 1965000 ----- CPU = 18712.3239 (sec) ---------------- +TotEng = -3322.9824 KinEng = 652.2888 Temp = 302.2505 +PotEng = -3975.2712 E_bond = 0.3637 E_angle = 0.6665 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2514 +E_coul = 27005.6733 E_long = -31748.2262 Press = -153.9879 +Volume = 11231.0012 SHAKE stats (type/ave/delta) on step 1970000 - 2 0.957027 5.36888e-06 - 2 104.52 0.000615453 ----------------- Step 1970000 ----- CPU = 14449.7910 (sec) ---------------- -TotEng = -3277.5560 KinEng = 624.5447 Temp = 289.3948 -PotEng = -3902.1007 E_bond = 1.0670 E_angle = 1.3964 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.3627 -E_coul = 27143.7200 E_long = -31778.6468 Press = 176.9743 -Volume = 11015.5389 + 2 0.957044 5.35292e-06 + 2 104.52 0.000422773 +---------------- Step 1970000 ----- CPU = 18759.7849 (sec) ---------------- +TotEng = -3317.1446 KinEng = 658.9019 Temp = 305.3148 +PotEng = -3976.0465 E_bond = 0.4373 E_angle = 1.6908 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.5361 +E_coul = 26989.7209 E_long = -31747.4315 Press = 625.1350 +Volume = 10975.2324 SHAKE stats (type/ave/delta) on step 1975000 - 2 0.957044 6.15801e-06 - 2 104.52 0.000490133 ----------------- Step 1975000 ----- CPU = 14487.4323 (sec) ---------------- -TotEng = -3291.4088 KinEng = 679.1366 Temp = 314.6910 -PotEng = -3970.5455 E_bond = 0.9529 E_angle = 0.9527 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.3820 -E_coul = 27064.2056 E_long = -31780.0387 Press = -262.9559 -Volume = 11077.0196 + 2 0.956979 1.66328e-05 + 2 104.52 0.00145478 +---------------- Step 1975000 ----- CPU = 18806.7576 (sec) ---------------- +TotEng = -3290.4545 KinEng = 675.5816 Temp = 313.0437 +PotEng = -3966.0360 E_bond = 0.3040 E_angle = 0.2237 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.7670 +E_coul = 27099.8929 E_long = -31750.2236 Press = -990.2472 +Volume = 10785.3905 SHAKE stats (type/ave/delta) on step 1980000 - 2 0.956983 1.56352e-05 - 2 104.52 0.00132622 ----------------- Step 1980000 ----- CPU = 14524.5435 (sec) ---------------- -TotEng = -3361.8536 KinEng = 637.2093 Temp = 295.2631 -PotEng = -3999.0629 E_bond = 1.4200 E_angle = 1.0933 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.9851 -E_coul = 27014.6243 E_long = -31778.1855 Press = -310.7007 -Volume = 10989.5114 + 2 0.957032 6.77974e-06 + 2 104.52 0.000521541 +---------------- Step 1980000 ----- CPU = 18854.5746 (sec) ---------------- +TotEng = -3292.0177 KinEng = 636.1412 Temp = 294.7682 +PotEng = -3928.1589 E_bond = 0.7041 E_angle = 0.3963 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.4336 +E_coul = 27071.9242 E_long = -31749.6171 Press = 691.7816 +Volume = 10899.3617 SHAKE stats (type/ave/delta) on step 1985000 - 2 0.956961 5.34493e-06 - 2 104.52 0.000400116 ----------------- Step 1985000 ----- CPU = 14561.7146 (sec) ---------------- -TotEng = -3304.1194 KinEng = 646.8577 Temp = 299.7339 -PotEng = -3950.9771 E_bond = 1.3752 E_angle = 1.1888 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.5112 -E_coul = 27079.6997 E_long = -31775.7519 Press = -171.4031 -Volume = 11168.4864 + 2 0.956958 1.04752e-05 + 2 104.52 0.00072358 +---------------- Step 1985000 ----- CPU = 18902.2446 (sec) ---------------- +TotEng = -3348.1639 KinEng = 614.1750 Temp = 284.5898 +PotEng = -3962.3389 E_bond = 0.4882 E_angle = 1.8857 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.1505 +E_coul = 27082.9387 E_long = -31751.8020 Press = -843.4925 +Volume = 10918.6511 SHAKE stats (type/ave/delta) on step 1990000 - 2 0.956996 8.18309e-06 - 2 104.52 0.000638091 ----------------- Step 1990000 ----- CPU = 14598.7570 (sec) ---------------- -TotEng = -3303.2861 KinEng = 642.5138 Temp = 297.7211 -PotEng = -3945.7999 E_bond = 0.7444 E_angle = 0.9592 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.4185 -E_coul = 27098.4872 E_long = -31778.4092 Press = 12.5302 -Volume = 10884.4844 + 2 0.957032 8.47668e-06 + 2 104.52 0.000598888 +---------------- Step 1990000 ----- CPU = 18951.1009 (sec) ---------------- +TotEng = -3281.2545 KinEng = 612.1552 Temp = 283.6539 +PotEng = -3893.4097 E_bond = 0.7230 E_angle = 2.8343 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.0068 +E_coul = 27148.2189 E_long = -31750.1927 Press = -268.0338 +Volume = 10956.8471 SHAKE stats (type/ave/delta) on step 1995000 - 2 0.957015 6.26358e-06 - 2 104.52 0.000546944 ----------------- Step 1995000 ----- CPU = 14636.3046 (sec) ---------------- -TotEng = -3207.7493 KinEng = 668.9188 Temp = 309.9563 -PotEng = -3876.6681 E_bond = 0.7407 E_angle = 1.5133 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 660.8408 -E_coul = 27236.5443 E_long = -31776.3072 Press = -1373.7743 -Volume = 11178.4541 + 2 0.956948 5.42179e-06 + 2 104.52 0.000437835 +---------------- Step 1995000 ----- CPU = 18999.0075 (sec) ---------------- +TotEng = -3299.6200 KinEng = 638.2410 Temp = 295.7412 +PotEng = -3937.8611 E_bond = 1.4707 E_angle = 2.9914 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7229 +E_coul = 27061.7749 E_long = -31746.8210 Press = -73.2093 +Volume = 11009.5016 SHAKE stats (type/ave/delta) on step 2000000 - 2 0.956992 8.22936e-06 - 2 104.52 0.00070924 ----------------- Step 2000000 ----- CPU = 14673.3802 (sec) ---------------- -TotEng = -3339.3395 KinEng = 640.6095 Temp = 296.8387 -PotEng = -3979.9490 E_bond = 0.1542 E_angle = 0.9815 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.2722 -E_coul = 27096.9234 E_long = -31779.2804 Press = -1269.5483 -Volume = 11003.9638 + 2 0.95699 1.51915e-05 + 2 104.52 0.00126332 +---------------- Step 2000000 ----- CPU = 19047.3248 (sec) ---------------- +TotEng = -3312.1855 KinEng = 659.8600 Temp = 305.7588 +PotEng = -3972.0455 E_bond = 0.5054 E_angle = 0.4477 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.4284 +E_coul = 27005.6492 E_long = -31750.0762 Press = 198.8465 +Volume = 10960.6708 SHAKE stats (type/ave/delta) on step 2005000 - 2 0.956978 1.22347e-05 - 2 104.52 0.000825727 ----------------- Step 2005000 ----- CPU = 14708.4407 (sec) ---------------- -TotEng = -3303.1401 KinEng = 657.7231 Temp = 304.7686 -PotEng = -3960.8631 E_bond = 0.6596 E_angle = 1.2266 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0074 -E_coul = 27082.2503 E_long = -31780.0070 Press = 238.2888 -Volume = 10673.7552 + 2 0.956972 4.81901e-06 + 2 104.52 0.00044785 +---------------- Step 2005000 ----- CPU = 19093.2383 (sec) ---------------- +TotEng = -3315.4310 KinEng = 662.3425 Temp = 306.9091 +PotEng = -3977.7735 E_bond = 0.4126 E_angle = 2.6680 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1100 +E_coul = 26997.3730 E_long = -31749.3371 Press = 354.9497 +Volume = 10969.8433 SHAKE stats (type/ave/delta) on step 2010000 - 2 0.95703 9.79211e-06 - 2 104.52 0.000643983 ----------------- Step 2010000 ----- CPU = 14745.0494 (sec) ---------------- -TotEng = -3304.5200 KinEng = 675.7483 Temp = 313.1209 -PotEng = -3980.2683 E_bond = 0.9428 E_angle = 0.8552 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9868 -E_coul = 27050.7484 E_long = -31779.8015 Press = -71.6345 -Volume = 10798.0914 + 2 0.957005 4.98282e-06 + 2 104.52 0.00045669 +---------------- Step 2010000 ----- CPU = 19138.8135 (sec) ---------------- +TotEng = -3223.9319 KinEng = 650.9050 Temp = 301.6093 +PotEng = -3874.8369 E_bond = 1.3548 E_angle = 3.5441 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.6165 +E_coul = 27180.9099 E_long = -31749.2621 Press = -401.9366 +Volume = 11036.8142 SHAKE stats (type/ave/delta) on step 2015000 - 2 0.957034 9.83585e-06 - 2 104.52 0.000915502 ----------------- Step 2015000 ----- CPU = 14780.4855 (sec) ---------------- -TotEng = -3263.1031 KinEng = 670.1823 Temp = 310.5418 -PotEng = -3933.2854 E_bond = 0.2355 E_angle = 1.8717 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.2953 -E_coul = 27134.5644 E_long = -31779.2524 Press = -364.4276 -Volume = 10838.6634 + 2 0.957013 5.52199e-06 + 2 104.52 0.000483286 +---------------- Step 2015000 ----- CPU = 19184.0441 (sec) ---------------- +TotEng = -3265.6689 KinEng = 640.3774 Temp = 296.7311 +PotEng = -3906.0463 E_bond = 0.7239 E_angle = 3.5761 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4203 +E_coul = 27084.3129 E_long = -31747.0796 Press = 459.1591 +Volume = 10821.0179 SHAKE stats (type/ave/delta) on step 2020000 - 2 0.957037 5.48492e-06 - 2 104.52 0.000378942 ----------------- Step 2020000 ----- CPU = 14815.7295 (sec) ---------------- -TotEng = -3250.6262 KinEng = 646.2356 Temp = 299.4456 -PotEng = -3896.8618 E_bond = 0.6747 E_angle = 0.8753 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.1462 -E_coul = 27184.3010 E_long = -31776.8590 Press = -413.9370 -Volume = 10899.6431 + 2 0.956982 5.6307e-06 + 2 104.52 0.000455085 +---------------- Step 2020000 ----- CPU = 19230.7138 (sec) ---------------- +TotEng = -3254.3339 KinEng = 670.0197 Temp = 310.4665 +PotEng = -3924.3536 E_bond = 0.2799 E_angle = 3.0853 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.7483 +E_coul = 27052.6744 E_long = -31752.1416 Press = 596.5823 +Volume = 11100.4221 SHAKE stats (type/ave/delta) on step 2025000 - 2 0.956984 5.61358e-06 - 2 104.52 0.000511138 ----------------- Step 2025000 ----- CPU = 14851.8244 (sec) ---------------- -TotEng = -3342.3724 KinEng = 607.6919 Temp = 281.5857 -PotEng = -3950.0644 E_bond = 0.9198 E_angle = 1.1927 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.8359 -E_coul = 27119.1434 E_long = -31776.1561 Press = -926.7017 -Volume = 10730.2821 + 2 0.956944 5.46685e-06 + 2 104.52 0.000457487 +---------------- Step 2025000 ----- CPU = 19275.8665 (sec) ---------------- +TotEng = -3306.3358 KinEng = 651.3049 Temp = 301.7946 +PotEng = -3957.6407 E_bond = 0.5319 E_angle = 1.4870 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.5396 +E_coul = 27100.8937 E_long = -31750.0929 Press = -1295.1560 +Volume = 11012.2204 SHAKE stats (type/ave/delta) on step 2030000 - 2 0.956967 6.54924e-06 - 2 104.52 0.000683392 ----------------- Step 2030000 ----- CPU = 14890.2665 (sec) ---------------- -TotEng = -3225.7649 KinEng = 653.9124 Temp = 303.0029 -PotEng = -3879.6774 E_bond = 0.8818 E_angle = 2.5131 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.5711 -E_coul = 27200.3090 E_long = -31779.9524 Press = 62.0796 -Volume = 10748.9873 + 2 0.957021 5.79639e-06 + 2 104.52 0.000519847 +---------------- Step 2030000 ----- CPU = 19324.0731 (sec) ---------------- +TotEng = -3356.0994 KinEng = 646.3956 Temp = 299.5198 +PotEng = -4002.4950 E_bond = 0.6198 E_angle = 3.1997 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 826.3969 +E_coul = 26918.3310 E_long = -31751.0423 Press = 1074.4721 +Volume = 10896.7360 SHAKE stats (type/ave/delta) on step 2035000 - 2 0.956944 7.7579e-06 - 2 104.52 0.000416686 ----------------- Step 2035000 ----- CPU = 14928.1172 (sec) ---------------- -TotEng = -3326.0643 KinEng = 636.0350 Temp = 294.7190 -PotEng = -3962.0993 E_bond = 1.0531 E_angle = 2.7106 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.4742 -E_coul = 27035.6411 E_long = -31778.9783 Press = 779.8431 -Volume = 10783.2731 + 2 0.956997 8.0871e-06 + 2 104.52 0.000486011 +---------------- Step 2035000 ----- CPU = 19371.0796 (sec) ---------------- +TotEng = -3283.6930 KinEng = 664.9383 Temp = 308.1119 +PotEng = -3948.6313 E_bond = 0.1648 E_angle = 1.0473 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.9646 +E_coul = 27102.8448 E_long = -31747.6527 Press = -860.3359 +Volume = 10993.8365 SHAKE stats (type/ave/delta) on step 2040000 - 2 0.956988 1.03314e-05 - 2 104.52 0.00103618 ----------------- Step 2040000 ----- CPU = 14966.5123 (sec) ---------------- -TotEng = -3292.4443 KinEng = 669.6459 Temp = 310.2933 -PotEng = -3962.0902 E_bond = 0.5061 E_angle = 1.6207 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.3255 -E_coul = 27048.9019 E_long = -31777.4444 Press = 329.0148 -Volume = 10961.6459 + 2 0.957004 5.48734e-06 + 2 104.52 0.000402634 +---------------- Step 2040000 ----- CPU = 19418.5257 (sec) ---------------- +TotEng = -3270.5053 KinEng = 644.8358 Temp = 298.7970 +PotEng = -3915.3411 E_bond = 0.3213 E_angle = 2.9415 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.2402 +E_coul = 27061.7328 E_long = -31748.5768 Press = 807.5451 +Volume = 10975.5424 SHAKE stats (type/ave/delta) on step 2045000 - 2 0.956999 6.09345e-06 - 2 104.52 0.000587701 ----------------- Step 2045000 ----- CPU = 15003.4367 (sec) ---------------- -TotEng = -3268.3938 KinEng = 657.7258 Temp = 304.7698 -PotEng = -3926.1195 E_bond = 2.0376 E_angle = 1.8557 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.6075 -E_coul = 27131.2190 E_long = -31778.8393 Press = -681.9857 -Volume = 11119.4166 + 2 0.957024 4.78206e-06 + 2 104.52 0.000402019 +---------------- Step 2045000 ----- CPU = 19466.2659 (sec) ---------------- +TotEng = -3362.7658 KinEng = 618.4778 Temp = 286.5835 +PotEng = -3981.2436 E_bond = 0.6234 E_angle = 3.8269 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.9462 +E_coul = 26981.4893 E_long = -31750.1294 Press = 684.2781 +Volume = 10750.6229 SHAKE stats (type/ave/delta) on step 2050000 - 2 0.956973 7.92693e-06 - 2 104.52 0.000508491 ----------------- Step 2050000 ----- CPU = 15040.6261 (sec) ---------------- -TotEng = -3215.9949 KinEng = 659.3394 Temp = 305.5175 -PotEng = -3875.3343 E_bond = 1.2313 E_angle = 3.7684 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.3644 -E_coul = 27220.7981 E_long = -31776.4964 Press = -246.3328 -Volume = 10863.6651 + 2 0.95702 7.24026e-06 + 2 104.52 0.00049241 +---------------- Step 2050000 ----- CPU = 19514.0617 (sec) ---------------- +TotEng = -3219.2016 KinEng = 657.4429 Temp = 304.6388 +PotEng = -3876.6445 E_bond = 0.4701 E_angle = 2.6808 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.0792 +E_coul = 27149.3526 E_long = -31749.2271 Press = 37.6203 +Volume = 11113.1529 SHAKE stats (type/ave/delta) on step 2055000 - 2 0.956939 4.96383e-06 - 2 104.52 0.000455025 ----------------- Step 2055000 ----- CPU = 15078.1583 (sec) ---------------- -TotEng = -3320.5525 KinEng = 632.0490 Temp = 292.8720 -PotEng = -3952.6015 E_bond = 1.7468 E_angle = 0.7714 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.5295 -E_coul = 27084.8279 E_long = -31777.4771 Press = -78.8847 -Volume = 10966.5265 + 2 0.956991 1.27803e-05 + 2 104.52 0.00104778 +---------------- Step 2055000 ----- CPU = 19562.6285 (sec) ---------------- +TotEng = -3277.5021 KinEng = 663.2581 Temp = 307.3333 +PotEng = -3940.7602 E_bond = 0.5958 E_angle = 4.1604 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3036 +E_coul = 27052.2441 E_long = -31748.0641 Press = 250.4280 +Volume = 10955.4795 SHAKE stats (type/ave/delta) on step 2060000 - 2 0.956971 5.02554e-06 - 2 104.52 0.000514147 ----------------- Step 2060000 ----- CPU = 15117.1518 (sec) ---------------- -TotEng = -3267.3884 KinEng = 668.1891 Temp = 309.6182 -PotEng = -3935.5775 E_bond = 0.8988 E_angle = 2.3060 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5318 -E_coul = 27117.0232 E_long = -31780.3373 Press = -99.2706 -Volume = 10905.1298 + 2 0.956963 4.65807e-06 + 2 104.52 0.000448995 +---------------- Step 2060000 ----- CPU = 19611.5688 (sec) ---------------- +TotEng = -3313.8060 KinEng = 646.6873 Temp = 299.6549 +PotEng = -3960.4933 E_bond = 3.2691 E_angle = 0.9772 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.4779 +E_coul = 27103.1237 E_long = -31750.3413 Press = -994.2523 +Volume = 10811.2935 SHAKE stats (type/ave/delta) on step 2065000 - 2 0.957 1.20506e-05 - 2 104.52 0.00112233 ----------------- Step 2065000 ----- CPU = 15155.1631 (sec) ---------------- -TotEng = -3322.6349 KinEng = 633.3223 Temp = 293.4620 -PotEng = -3955.9571 E_bond = 2.0255 E_angle = 3.3479 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.4680 -E_coul = 27027.8141 E_long = -31777.6127 Press = 1030.2044 -Volume = 10788.7768 + 2 0.957076 7.45035e-06 + 2 104.52 0.00063027 +---------------- Step 2065000 ----- CPU = 19660.0729 (sec) ---------------- +TotEng = -3185.9372 KinEng = 679.3030 Temp = 314.7681 +PotEng = -3865.2403 E_bond = 3.6925 E_angle = 3.9376 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.2010 +E_coul = 27096.1164 E_long = -31748.1879 Press = 1080.7288 +Volume = 11129.7454 SHAKE stats (type/ave/delta) on step 2070000 - 2 0.956998 6.50647e-06 - 2 104.52 0.000735275 ----------------- Step 2070000 ----- CPU = 15191.4827 (sec) ---------------- -TotEng = -3283.4729 KinEng = 666.9289 Temp = 309.0343 -PotEng = -3950.4017 E_bond = 0.3321 E_angle = 1.0984 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.0757 -E_coul = 27129.2929 E_long = -31777.2009 Press = -922.1834 -Volume = 10927.7421 + 2 0.957072 5.00024e-06 + 2 104.52 0.000470071 +---------------- Step 2070000 ----- CPU = 19708.6525 (sec) ---------------- +TotEng = -3274.1188 KinEng = 635.2706 Temp = 294.3648 +PotEng = -3909.3894 E_bond = 0.4512 E_angle = 4.1819 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.5995 +E_coul = 27127.2629 E_long = -31748.8849 Press = -721.7157 +Volume = 11163.5757 SHAKE stats (type/ave/delta) on step 2075000 - 2 0.957079 9.45486e-06 - 2 104.52 0.000712343 ----------------- Step 2075000 ----- CPU = 15227.6411 (sec) ---------------- -TotEng = -3335.8031 KinEng = 620.0767 Temp = 287.3244 -PotEng = -3955.8798 E_bond = 1.6312 E_angle = 0.4665 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.7964 -E_coul = 27022.3269 E_long = -31776.1009 Press = 1386.4847 -Volume = 10709.6378 + 2 0.957014 5.00103e-06 + 2 104.52 0.000455071 +---------------- Step 2075000 ----- CPU = 19757.3514 (sec) ---------------- +TotEng = -3300.3574 KinEng = 631.1050 Temp = 292.4346 +PotEng = -3931.4624 E_bond = 1.4156 E_angle = 4.1653 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2420 +E_coul = 27062.2815 E_long = -31749.5668 Press = -226.4093 +Volume = 11153.7046 SHAKE stats (type/ave/delta) on step 2080000 - 2 0.957008 5.82629e-06 - 2 104.52 0.000455393 ----------------- Step 2080000 ----- CPU = 15264.3790 (sec) ---------------- -TotEng = -3300.2175 KinEng = 630.3917 Temp = 292.1041 -PotEng = -3930.6092 E_bond = 2.4317 E_angle = 0.3107 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.5705 -E_coul = 27122.1398 E_long = -31778.0619 Press = -64.7120 -Volume = 10955.0846 + 2 0.956938 5.94824e-06 + 2 104.52 0.000577176 +---------------- Step 2080000 ----- CPU = 19806.2993 (sec) ---------------- +TotEng = -3308.9900 KinEng = 640.6522 Temp = 296.8585 +PotEng = -3949.6422 E_bond = 1.2110 E_angle = 3.1604 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.5492 +E_coul = 27097.0168 E_long = -31749.5797 Press = -1027.0672 +Volume = 10861.9059 SHAKE stats (type/ave/delta) on step 2085000 - 2 0.956957 1.13879e-05 - 2 104.52 0.00128105 ----------------- Step 2085000 ----- CPU = 15302.0833 (sec) ---------------- -TotEng = -3252.3757 KinEng = 628.9851 Temp = 291.4523 -PotEng = -3881.3608 E_bond = 1.2953 E_angle = 1.4481 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.6823 -E_coul = 27190.6335 E_long = -31775.4200 Press = -357.6341 -Volume = 11082.4459 + 2 0.957039 5.93167e-06 + 2 104.52 0.00059296 +---------------- Step 2085000 ----- CPU = 19853.9651 (sec) ---------------- +TotEng = -3315.3717 KinEng = 600.4642 Temp = 278.2366 +PotEng = -3915.8358 E_bond = 0.8680 E_angle = 3.4417 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5701 +E_coul = 27086.2704 E_long = -31746.9861 Press = -99.7561 +Volume = 11102.6770 SHAKE stats (type/ave/delta) on step 2090000 - 2 0.957051 6.09764e-06 - 2 104.52 0.000521 ----------------- Step 2090000 ----- CPU = 15339.7326 (sec) ---------------- -TotEng = -3394.7302 KinEng = 614.8282 Temp = 284.8924 -PotEng = -4009.5584 E_bond = 0.9482 E_angle = 1.5736 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.2952 -E_coul = 27056.9861 E_long = -31776.3615 Press = -1270.8644 -Volume = 10893.9050 + 2 0.957015 1.1761e-05 + 2 104.52 0.000904365 +---------------- Step 2090000 ----- CPU = 19902.2242 (sec) ---------------- +TotEng = -3310.4299 KinEng = 653.1801 Temp = 302.6635 +PotEng = -3963.6100 E_bond = 4.1008 E_angle = 1.3293 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 832.6969 +E_coul = 26948.5487 E_long = -31750.2857 Press = 1014.4048 +Volume = 10951.4377 SHAKE stats (type/ave/delta) on step 2095000 - 2 0.956978 6.92071e-06 - 2 104.52 0.000893769 ----------------- Step 2095000 ----- CPU = 15377.7499 (sec) ---------------- -TotEng = -3271.0707 KinEng = 638.3585 Temp = 295.7957 -PotEng = -3909.4293 E_bond = 1.2913 E_angle = 1.5051 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.4461 -E_coul = 27146.8383 E_long = -31776.5101 Press = -395.6730 -Volume = 11232.9630 + 2 0.957025 8.92623e-06 + 2 104.52 0.000763324 +---------------- Step 2095000 ----- CPU = 19950.6291 (sec) ---------------- +TotEng = -3250.0565 KinEng = 646.6673 Temp = 299.6457 +PotEng = -3896.7238 E_bond = 1.5581 E_angle = 1.3354 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.4046 +E_coul = 27118.9509 E_long = -31750.9728 Press = 298.6112 +Volume = 10764.4254 SHAKE stats (type/ave/delta) on step 2100000 - 2 0.956999 5.76602e-06 - 2 104.52 0.000583054 ----------------- Step 2100000 ----- CPU = 15414.8622 (sec) ---------------- -TotEng = -3270.4141 KinEng = 648.8097 Temp = 300.6384 -PotEng = -3919.2239 E_bond = 1.5429 E_angle = 1.2935 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3196 -E_coul = 27125.8729 E_long = -31777.2528 Press = 25.9946 -Volume = 10950.4848 + 2 0.956968 5.57451e-06 + 2 104.52 0.000507274 +---------------- Step 2100000 ----- CPU = 19998.5592 (sec) ---------------- +TotEng = -3355.0570 KinEng = 640.7288 Temp = 296.8940 +PotEng = -3995.7858 E_bond = 0.7320 E_angle = 2.1050 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.2359 +E_coul = 26980.6622 E_long = -31752.5210 Press = 479.2453 +Volume = 10787.3774 SHAKE stats (type/ave/delta) on step 2105000 - 2 0.956985 5.28117e-06 - 2 104.52 0.000360879 ----------------- Step 2105000 ----- CPU = 15451.4927 (sec) ---------------- -TotEng = -3207.0645 KinEng = 660.5995 Temp = 306.1015 -PotEng = -3867.6640 E_bond = 1.0479 E_angle = 2.2756 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.2878 -E_coul = 27201.9031 E_long = -31776.1784 Press = -560.1832 -Volume = 11236.9227 + 2 0.956992 7.19246e-06 + 2 104.52 0.000639865 +---------------- Step 2105000 ----- CPU = 20047.3937 (sec) ---------------- +TotEng = -3249.3159 KinEng = 662.1177 Temp = 306.8049 +PotEng = -3911.4336 E_bond = 0.6346 E_angle = 2.1401 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.8892 +E_coul = 27151.8938 E_long = -31749.9913 Press = -677.0694 +Volume = 10871.4889 SHAKE stats (type/ave/delta) on step 2110000 - 2 0.956974 9.99848e-06 - 2 104.52 0.000637843 ----------------- Step 2110000 ----- CPU = 15488.3370 (sec) ---------------- -TotEng = -3332.2103 KinEng = 624.4572 Temp = 289.3542 -PotEng = -3956.6675 E_bond = 1.9060 E_angle = 2.1196 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3544 -E_coul = 27074.1336 E_long = -31779.1811 Press = -161.9657 -Volume = 10855.6089 + 2 0.956979 8.04325e-06 + 2 104.52 0.000485947 +---------------- Step 2110000 ----- CPU = 20096.1749 (sec) ---------------- +TotEng = -3238.7346 KinEng = 677.8803 Temp = 314.1088 +PotEng = -3916.6149 E_bond = 0.9286 E_angle = 2.5507 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.8307 +E_coul = 27111.8039 E_long = -31750.7288 Press = -167.7388 +Volume = 10927.1757 SHAKE stats (type/ave/delta) on step 2115000 - 2 0.957046 4.90181e-06 - 2 104.52 0.000372273 ----------------- Step 2115000 ----- CPU = 15525.8998 (sec) ---------------- -TotEng = -3303.6343 KinEng = 637.1712 Temp = 295.2455 -PotEng = -3940.8055 E_bond = 1.3849 E_angle = 1.3866 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.5150 -E_coul = 27155.1267 E_long = -31777.2187 Press = -828.0359 -Volume = 10610.6430 + 2 0.957023 6.74505e-06 + 2 104.52 0.000397278 +---------------- Step 2115000 ----- CPU = 20144.5692 (sec) ---------------- +TotEng = -3296.6729 KinEng = 611.4535 Temp = 283.3287 +PotEng = -3908.1265 E_bond = 0.6814 E_angle = 4.4918 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.9944 +E_coul = 27051.1398 E_long = -31747.4339 Press = 222.1425 +Volume = 11497.5618 SHAKE stats (type/ave/delta) on step 2120000 - 2 0.957011 5.49169e-06 - 2 104.52 0.000441485 ----------------- Step 2120000 ----- CPU = 15563.3214 (sec) ---------------- -TotEng = -3271.2305 KinEng = 648.0378 Temp = 300.2807 -PotEng = -3919.2683 E_bond = 1.2945 E_angle = 3.1856 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.4958 -E_coul = 27131.9595 E_long = -31780.2038 Press = -186.1653 -Volume = 10922.9930 + 2 0.956992 6.48721e-06 + 2 104.52 0.000470883 +---------------- Step 2120000 ----- CPU = 20192.5191 (sec) ---------------- +TotEng = -3265.2454 KinEng = 657.6453 Temp = 304.7325 +PotEng = -3922.8907 E_bond = 0.0402 E_angle = 3.8920 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.2004 +E_coul = 27107.3416 E_long = -31749.3649 Press = -401.5862 +Volume = 10955.8349 SHAKE stats (type/ave/delta) on step 2125000 - 2 0.957018 1.15265e-05 - 2 104.52 0.000935346 ----------------- Step 2125000 ----- CPU = 15601.1209 (sec) ---------------- -TotEng = -3284.5751 KinEng = 643.5270 Temp = 298.1906 -PotEng = -3928.1021 E_bond = 0.5347 E_angle = 1.0032 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2456 -E_coul = 27134.2416 E_long = -31781.1273 Press = 76.2116 -Volume = 10749.3461 + 2 0.957007 9.83156e-06 + 2 104.52 0.00103234 +---------------- Step 2125000 ----- CPU = 20241.0942 (sec) ---------------- +TotEng = -3319.4131 KinEng = 629.6700 Temp = 291.7696 +PotEng = -3949.0831 E_bond = 1.2264 E_angle = 1.6573 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.6328 +E_coul = 27127.9330 E_long = -31751.5325 Press = -1816.1260 +Volume = 11160.3537 SHAKE stats (type/ave/delta) on step 2130000 - 2 0.957026 8.18401e-06 - 2 104.52 0.000888896 ----------------- Step 2130000 ----- CPU = 15636.5780 (sec) ---------------- -TotEng = -3261.2732 KinEng = 640.8153 Temp = 296.9340 -PotEng = -3902.0885 E_bond = 0.9914 E_angle = 2.1762 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.8630 -E_coul = 27145.6945 E_long = -31776.8137 Press = 94.5358 -Volume = 10854.7580 + 2 0.956985 5.68507e-06 + 2 104.52 0.000485991 +---------------- Step 2130000 ----- CPU = 20286.7295 (sec) ---------------- +TotEng = -3303.8522 KinEng = 640.6518 Temp = 296.8583 +PotEng = -3944.5040 E_bond = 0.0747 E_angle = 3.5374 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.7067 +E_coul = 27116.0473 E_long = -31749.8701 Press = -1289.5416 +Volume = 11143.5823 SHAKE stats (type/ave/delta) on step 2135000 - 2 0.957037 8.9906e-06 - 2 104.52 0.00105479 ----------------- Step 2135000 ----- CPU = 15672.9298 (sec) ---------------- -TotEng = -3276.0130 KinEng = 634.6399 Temp = 294.0725 -PotEng = -3910.6528 E_bond = 0.5180 E_angle = 1.3247 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.6800 -E_coul = 27125.4757 E_long = -31776.6512 Press = 475.2496 -Volume = 10795.0263 + 2 0.957003 4.59442e-06 + 2 104.52 0.000446306 +---------------- Step 2135000 ----- CPU = 20332.4514 (sec) ---------------- +TotEng = -3235.7460 KinEng = 668.2646 Temp = 309.6532 +PotEng = -3904.0106 E_bond = 0.8714 E_angle = 1.2754 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.7384 +E_coul = 27104.4313 E_long = -31743.3271 Press = -335.7353 +Volume = 11363.4134 SHAKE stats (type/ave/delta) on step 2140000 - 2 0.957022 5.14786e-06 - 2 104.52 0.000405586 ----------------- Step 2140000 ----- CPU = 15708.0643 (sec) ---------------- -TotEng = -3274.0475 KinEng = 636.4997 Temp = 294.9343 -PotEng = -3910.5471 E_bond = 1.6367 E_angle = 2.8513 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.3478 -E_coul = 27119.2781 E_long = -31780.6610 Press = 402.3186 -Volume = 10883.3197 + 2 0.956979 7.48563e-06 + 2 104.52 0.00054707 +---------------- Step 2140000 ----- CPU = 20378.2666 (sec) ---------------- +TotEng = -3329.8839 KinEng = 633.5215 Temp = 293.5543 +PotEng = -3963.4053 E_bond = 1.0639 E_angle = 0.4948 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.7491 +E_coul = 27079.7973 E_long = -31750.5104 Press = -707.6386 +Volume = 10995.5117 SHAKE stats (type/ave/delta) on step 2145000 - 2 0.956965 4.99119e-06 - 2 104.52 0.000488686 ----------------- Step 2145000 ----- CPU = 15743.9979 (sec) ---------------- -TotEng = -3340.7517 KinEng = 630.5728 Temp = 292.1880 -PotEng = -3971.3245 E_bond = 1.4692 E_angle = 0.8112 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.3468 -E_coul = 27080.6138 E_long = -31777.5655 Press = -417.0331 -Volume = 10701.2204 + 2 0.956986 1.47621e-05 + 2 104.52 0.00108846 +---------------- Step 2145000 ----- CPU = 20423.5811 (sec) ---------------- +TotEng = -3318.1541 KinEng = 647.7454 Temp = 300.1452 +PotEng = -3965.8994 E_bond = 0.3313 E_angle = 0.5889 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.8010 +E_coul = 27085.7609 E_long = -31752.3816 Press = -1143.6831 +Volume = 11029.0016 SHAKE stats (type/ave/delta) on step 2150000 - 2 0.957032 6.70237e-06 - 2 104.52 0.000489919 ----------------- Step 2150000 ----- CPU = 15779.5271 (sec) ---------------- -TotEng = -3234.4713 KinEng = 655.5003 Temp = 303.7386 -PotEng = -3889.9717 E_bond = 1.3093 E_angle = 1.4866 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.7542 -E_coul = 27118.0712 E_long = -31774.5929 Press = 485.7557 -Volume = 11086.1896 + 2 0.957022 4.49796e-06 + 2 104.52 0.000428102 +---------------- Step 2150000 ----- CPU = 20468.3761 (sec) ---------------- +TotEng = -3264.7506 KinEng = 645.7141 Temp = 299.2040 +PotEng = -3910.4647 E_bond = 0.9422 E_angle = 1.4230 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.1591 +E_coul = 27134.8416 E_long = -31749.8306 Press = 72.5162 +Volume = 10733.1026 SHAKE stats (type/ave/delta) on step 2155000 - 2 0.956927 5.69955e-06 - 2 104.52 0.000473373 ----------------- Step 2155000 ----- CPU = 15816.6747 (sec) ---------------- -TotEng = -3243.4361 KinEng = 634.7493 Temp = 294.1233 -PotEng = -3878.1854 E_bond = 0.6724 E_angle = 0.8458 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.5252 -E_coul = 27129.8143 E_long = -31777.0430 Press = 697.7441 -Volume = 11116.0371 + 2 0.956972 5.53598e-06 + 2 104.52 0.000426622 +---------------- Step 2155000 ----- CPU = 20517.1381 (sec) ---------------- +TotEng = -3310.4657 KinEng = 642.1353 Temp = 297.5457 +PotEng = -3952.6011 E_bond = 1.2302 E_angle = 1.4593 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.7038 +E_coul = 26994.0551 E_long = -31747.0495 Press = 1094.7665 +Volume = 10857.5946 SHAKE stats (type/ave/delta) on step 2160000 - 2 0.957004 6.21719e-06 - 2 104.52 0.000645323 ----------------- Step 2160000 ----- CPU = 15854.1415 (sec) ---------------- -TotEng = -3277.2260 KinEng = 649.6414 Temp = 301.0238 -PotEng = -3926.8675 E_bond = 2.1678 E_angle = 1.1472 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.6043 -E_coul = 27098.2698 E_long = -31779.0566 Press = -99.2181 -Volume = 11031.6618 + 2 0.957041 7.77914e-06 + 2 104.52 0.00065923 +---------------- Step 2160000 ----- CPU = 20565.2766 (sec) ---------------- +TotEng = -3198.9490 KinEng = 682.8693 Temp = 316.4206 +PotEng = -3881.8183 E_bond = 1.0867 E_angle = 1.8478 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.6718 +E_coul = 27140.8613 E_long = -31749.2859 Press = 660.2839 +Volume = 10868.3346 SHAKE stats (type/ave/delta) on step 2165000 - 2 0.957009 1.29401e-05 - 2 104.52 0.000749271 ----------------- Step 2165000 ----- CPU = 15891.9591 (sec) ---------------- -TotEng = -3345.4627 KinEng = 624.4984 Temp = 289.3733 -PotEng = -3969.9611 E_bond = 1.1747 E_angle = 1.5453 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.8280 -E_coul = 27062.0846 E_long = -31773.5937 Press = -399.6792 -Volume = 11060.3788 + 2 0.956998 5.06907e-06 + 2 104.52 0.000530322 +---------------- Step 2165000 ----- CPU = 20613.8524 (sec) ---------------- +TotEng = -3232.5697 KinEng = 698.2520 Temp = 323.5484 +PotEng = -3930.8217 E_bond = 1.2444 E_angle = 0.2792 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3217 +E_coul = 27090.8802 E_long = -31752.5472 Press = -92.0292 +Volume = 10875.7368 SHAKE stats (type/ave/delta) on step 2170000 - 2 0.957073 1.54e-05 - 2 104.52 0.00169333 ----------------- Step 2170000 ----- CPU = 15929.2046 (sec) ---------------- -TotEng = -3279.7149 KinEng = 655.2078 Temp = 303.6031 -PotEng = -3934.9228 E_bond = 2.2493 E_angle = 1.6746 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.5314 -E_coul = 27106.7789 E_long = -31777.1570 Press = -140.1636 -Volume = 10903.2510 + 2 0.956968 5.59794e-06 + 2 104.52 0.000561625 +---------------- Step 2170000 ----- CPU = 20662.1736 (sec) ---------------- +TotEng = -3350.1431 KinEng = 603.8812 Temp = 279.8199 +PotEng = -3954.0243 E_bond = 0.8691 E_angle = 1.3099 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.9612 +E_coul = 27038.0753 E_long = -31747.2398 Press = 358.1933 +Volume = 10825.8693 SHAKE stats (type/ave/delta) on step 2175000 - 2 0.957009 9.3384e-06 - 2 104.52 0.00092342 ----------------- Step 2175000 ----- CPU = 15965.9103 (sec) ---------------- -TotEng = -3270.1341 KinEng = 608.7535 Temp = 282.0776 -PotEng = -3878.8876 E_bond = 0.9955 E_angle = 2.3741 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.4557 -E_coul = 27204.8013 E_long = -31778.5141 Press = -263.6872 -Volume = 10817.5319 + 2 0.95696 9.042e-06 + 2 104.52 0.000555236 +---------------- Step 2175000 ----- CPU = 20710.4198 (sec) ---------------- +TotEng = -3277.8672 KinEng = 677.1844 Temp = 313.7864 +PotEng = -3955.0515 E_bond = 0.8752 E_angle = 1.1412 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.8477 +E_coul = 27013.5380 E_long = -31748.4536 Press = 1204.4454 +Volume = 10541.6384 SHAKE stats (type/ave/delta) on step 2180000 - 2 0.957015 5.42792e-06 - 2 104.52 0.000469342 ----------------- Step 2180000 ----- CPU = 16003.8207 (sec) ---------------- -TotEng = -3326.7524 KinEng = 642.0632 Temp = 297.5123 -PotEng = -3968.8156 E_bond = 0.8781 E_angle = 0.9300 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.4439 -E_coul = 27014.5610 E_long = -31777.6287 Press = 713.0420 -Volume = 11025.1134 + 2 0.95701 4.82091e-06 + 2 104.52 0.000448561 +---------------- Step 2180000 ----- CPU = 20758.9171 (sec) ---------------- +TotEng = -3241.8128 KinEng = 677.0518 Temp = 313.7249 +PotEng = -3918.8646 E_bond = 0.0674 E_angle = 2.1524 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9236 +E_coul = 27093.7541 E_long = -31749.7622 Press = 16.0341 +Volume = 11119.1692 SHAKE stats (type/ave/delta) on step 2185000 - 2 0.956985 7.70592e-06 - 2 104.52 0.000556735 ----------------- Step 2185000 ----- CPU = 16041.0943 (sec) ---------------- -TotEng = -3221.4174 KinEng = 660.3481 Temp = 305.9849 -PotEng = -3881.7655 E_bond = 0.6677 E_angle = 1.8945 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.3966 -E_coul = 27113.5522 E_long = -31776.2764 Press = 763.1904 -Volume = 11063.8973 + 2 0.957007 5.17087e-06 + 2 104.52 0.00043996 +---------------- Step 2185000 ----- CPU = 20806.2029 (sec) ---------------- +TotEng = -3245.9791 KinEng = 658.4399 Temp = 305.1008 +PotEng = -3904.4190 E_bond = 0.4374 E_angle = 0.7015 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1544 +E_coul = 27129.3150 E_long = -31751.0273 Press = -402.9106 +Volume = 11093.8371 SHAKE stats (type/ave/delta) on step 2190000 - 2 0.956975 9.1797e-06 - 2 104.52 0.00062515 ----------------- Step 2190000 ----- CPU = 16078.1884 (sec) ---------------- -TotEng = -3411.4738 KinEng = 582.8060 Temp = 270.0543 -PotEng = -3994.2797 E_bond = 0.7986 E_angle = 1.6453 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9807 -E_coul = 27049.7536 E_long = -31778.4580 Press = -949.8641 -Volume = 11074.7546 + 2 0.957025 7.75078e-06 + 2 104.52 0.000487734 +---------------- Step 2190000 ----- CPU = 20854.1373 (sec) ---------------- +TotEng = -3290.9850 KinEng = 656.5267 Temp = 304.2142 +PotEng = -3947.5118 E_bond = 1.7530 E_angle = 1.7738 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.5024 +E_coul = 27068.5072 E_long = -31753.0482 Press = -405.6302 +Volume = 10919.3948 SHAKE stats (type/ave/delta) on step 2195000 - 2 0.957084 1.04852e-05 - 2 104.52 0.000914003 ----------------- Step 2195000 ----- CPU = 16115.3395 (sec) ---------------- -TotEng = -3285.7214 KinEng = 665.9623 Temp = 308.5864 -PotEng = -3951.6837 E_bond = 2.3479 E_angle = 3.1097 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.1139 -E_coul = 27104.8304 E_long = -31777.0856 Press = -963.9540 -Volume = 11107.9973 + 2 0.957021 9.02522e-06 + 2 104.52 0.000665054 +---------------- Step 2195000 ----- CPU = 20901.2667 (sec) ---------------- +TotEng = -3270.8817 KinEng = 635.0591 Temp = 294.2668 +PotEng = -3905.9408 E_bond = 1.0870 E_angle = 2.2334 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.1360 +E_coul = 27107.8009 E_long = -31749.1981 Press = -45.5620 +Volume = 11202.5170 SHAKE stats (type/ave/delta) on step 2200000 - 2 0.957027 1.43963e-05 - 2 104.52 0.00102299 ----------------- Step 2200000 ----- CPU = 16152.5926 (sec) ---------------- -TotEng = -3181.7207 KinEng = 691.4395 Temp = 320.3917 -PotEng = -3873.1602 E_bond = 1.6850 E_angle = 2.6688 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.9117 -E_coul = 27188.5944 E_long = -31777.0201 Press = 114.4725 -Volume = 10990.1606 + 2 0.956949 6.50246e-06 + 2 104.52 0.000460879 +---------------- Step 2200000 ----- CPU = 20948.8956 (sec) ---------------- +TotEng = -3299.6870 KinEng = 617.3288 Temp = 286.0511 +PotEng = -3917.0159 E_bond = 0.2932 E_angle = 2.5559 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.4639 +E_coul = 27081.1548 E_long = -31749.4837 Press = 424.7526 +Volume = 10700.9069 SHAKE stats (type/ave/delta) on step 2205000 - 2 0.957033 8.65222e-06 - 2 104.52 0.000664366 ----------------- Step 2205000 ----- CPU = 16190.5783 (sec) ---------------- -TotEng = -3286.6627 KinEng = 646.9632 Temp = 299.7828 -PotEng = -3933.6259 E_bond = 2.1911 E_angle = 2.0302 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.9295 -E_coul = 27100.1617 E_long = -31780.9384 Press = 468.4217 -Volume = 10894.5594 + 2 0.957061 5.72889e-06 + 2 104.52 0.000501597 +---------------- Step 2205000 ----- CPU = 20997.3068 (sec) ---------------- +TotEng = -3289.2995 KinEng = 658.1421 Temp = 304.9628 +PotEng = -3947.4417 E_bond = 0.2943 E_angle = 2.4510 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.7337 +E_coul = 27052.2951 E_long = -31749.2158 Press = -246.1784 +Volume = 11034.5484 SHAKE stats (type/ave/delta) on step 2210000 - 2 0.957021 5.73946e-06 - 2 104.52 0.000405066 ----------------- Step 2210000 ----- CPU = 16228.4489 (sec) ---------------- -TotEng = -3333.0410 KinEng = 643.3112 Temp = 298.0906 -PotEng = -3976.3522 E_bond = 1.2453 E_angle = 2.3714 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7676 -E_coul = 27076.8304 E_long = -31780.5669 Press = -505.8151 -Volume = 11025.5367 + 2 0.956956 7.61713e-06 + 2 104.52 0.000878668 +---------------- Step 2210000 ----- CPU = 21045.4687 (sec) ---------------- +TotEng = -3276.8062 KinEng = 654.4797 Temp = 303.2657 +PotEng = -3931.2859 E_bond = 1.1229 E_angle = 2.8478 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7642 +E_coul = 27077.0708 E_long = -31747.0916 Press = -325.2708 +Volume = 11125.6999 SHAKE stats (type/ave/delta) on step 2215000 - 2 0.95696 5.23614e-06 - 2 104.52 0.000491172 ----------------- Step 2215000 ----- CPU = 16266.2586 (sec) ---------------- -TotEng = -3267.4542 KinEng = 643.7885 Temp = 298.3118 -PotEng = -3911.2427 E_bond = 0.4652 E_angle = 2.0422 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.7292 -E_coul = 27186.4557 E_long = -31775.9350 Press = -1065.1490 -Volume = 11026.1854 + 2 0.956996 6.14484e-06 + 2 104.52 0.000417666 +---------------- Step 2215000 ----- CPU = 21093.1395 (sec) ---------------- +TotEng = -3246.8440 KinEng = 671.9424 Temp = 311.3574 +PotEng = -3918.7865 E_bond = 0.3569 E_angle = 1.5332 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.6362 +E_coul = 27029.5243 E_long = -31746.8371 Press = 1308.2379 +Volume = 10879.5598 SHAKE stats (type/ave/delta) on step 2220000 - 2 0.956995 9.53931e-06 - 2 104.52 0.000673641 ----------------- Step 2220000 ----- CPU = 16304.3316 (sec) ---------------- -TotEng = -3285.2208 KinEng = 660.6595 Temp = 306.1293 -PotEng = -3945.8804 E_bond = 1.1237 E_angle = 1.7684 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7194 -E_coul = 27073.1961 E_long = -31776.6881 Press = -78.6095 -Volume = 11185.8398 + 2 0.956977 4.24535e-06 + 2 104.52 0.00032791 +---------------- Step 2220000 ----- CPU = 21140.7598 (sec) ---------------- +TotEng = -3330.8337 KinEng = 639.4614 Temp = 296.3067 +PotEng = -3970.2952 E_bond = 1.0811 E_angle = 2.8836 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3041 +E_coul = 27040.9828 E_long = -31751.5468 Press = -385.8755 +Volume = 11017.7383 SHAKE stats (type/ave/delta) on step 2225000 - 2 0.957053 9.41255e-06 - 2 104.52 0.00117074 ----------------- Step 2225000 ----- CPU = 16341.0776 (sec) ---------------- -TotEng = -3320.6009 KinEng = 675.3512 Temp = 312.9369 -PotEng = -3995.9522 E_bond = 0.2273 E_angle = 2.3781 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.6294 -E_coul = 26969.0414 E_long = -31776.2284 Press = 347.1639 -Volume = 11131.7433 + 2 0.956986 4.92448e-06 + 2 104.52 0.000435074 +---------------- Step 2225000 ----- CPU = 21189.4608 (sec) ---------------- +TotEng = -3343.8604 KinEng = 648.9081 Temp = 300.6840 +PotEng = -3992.7685 E_bond = 0.5479 E_angle = 1.8196 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.8646 +E_coul = 27059.0013 E_long = -31749.0019 Press = -1021.2603 +Volume = 10829.6627 SHAKE stats (type/ave/delta) on step 2230000 - 2 0.956964 6.67608e-06 - 2 104.52 0.000442886 ----------------- Step 2230000 ----- CPU = 16378.6709 (sec) ---------------- -TotEng = -3257.0787 KinEng = 649.8914 Temp = 301.1396 -PotEng = -3906.9701 E_bond = 0.8146 E_angle = 0.7935 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.6210 -E_coul = 27164.7055 E_long = -31779.9048 Press = -205.0744 -Volume = 10898.8423 + 2 0.957008 1.31506e-05 + 2 104.52 0.000709872 +---------------- Step 2230000 ----- CPU = 21238.3593 (sec) ---------------- +TotEng = -3255.0702 KinEng = 690.3929 Temp = 319.9068 +PotEng = -3945.4631 E_bond = 0.3874 E_angle = 0.6201 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.7614 +E_coul = 27086.9870 E_long = -31752.2190 Press = -413.1927 +Volume = 11074.3463 SHAKE stats (type/ave/delta) on step 2235000 - 2 0.956972 6.85725e-06 - 2 104.52 0.000573493 ----------------- Step 2235000 ----- CPU = 16416.5253 (sec) ---------------- -TotEng = -3323.0550 KinEng = 644.9687 Temp = 298.8586 -PotEng = -3968.0237 E_bond = 1.1862 E_angle = 1.0710 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5001 -E_coul = 27081.5870 E_long = -31776.3680 Press = -507.1984 -Volume = 10789.6059 + 2 0.957072 1.29491e-05 + 2 104.52 0.000884765 +---------------- Step 2235000 ----- CPU = 21286.2587 (sec) ---------------- +TotEng = -3261.9746 KinEng = 687.9286 Temp = 318.7649 +PotEng = -3949.9031 E_bond = 0.4085 E_angle = 2.6425 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.4348 +E_coul = 27029.0583 E_long = -31746.4472 Press = 481.2959 +Volume = 10877.7146 SHAKE stats (type/ave/delta) on step 2240000 - 2 0.957039 1.16894e-05 - 2 104.52 0.000896972 ----------------- Step 2240000 ----- CPU = 16454.0266 (sec) ---------------- -TotEng = -3330.6979 KinEng = 611.3900 Temp = 283.2993 -PotEng = -3942.0879 E_bond = 2.3101 E_angle = 0.9070 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.2627 -E_coul = 27061.9962 E_long = -31779.5640 Press = 677.3815 -Volume = 10865.8381 + 2 0.957029 7.25499e-06 + 2 104.52 0.000604548 +---------------- Step 2240000 ----- CPU = 21335.3825 (sec) ---------------- +TotEng = -3270.6216 KinEng = 633.6692 Temp = 293.6228 +PotEng = -3904.2908 E_bond = 0.9059 E_angle = 3.1780 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0809 +E_coul = 27083.2663 E_long = -31747.7220 Press = 799.9147 +Volume = 10844.8051 SHAKE stats (type/ave/delta) on step 2245000 - 2 0.956989 5.19074e-06 - 2 104.52 0.000418563 ----------------- Step 2245000 ----- CPU = 16491.7528 (sec) ---------------- -TotEng = -3383.5769 KinEng = 599.2109 Temp = 277.6558 -PotEng = -3982.7877 E_bond = 2.2903 E_angle = 0.2470 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 832.8293 -E_coul = 26959.2036 E_long = -31777.3580 Press = 1977.9944 -Volume = 10731.3749 + 2 0.957025 1.06029e-05 + 2 104.52 0.00113009 +---------------- Step 2245000 ----- CPU = 21383.5931 (sec) ---------------- +TotEng = -3249.7690 KinEng = 665.2636 Temp = 308.2626 +PotEng = -3915.0326 E_bond = 0.4809 E_angle = 1.3486 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3449 +E_coul = 27060.9404 E_long = -31748.1474 Press = 611.7114 +Volume = 11047.0175 SHAKE stats (type/ave/delta) on step 2250000 - 2 0.956974 7.59065e-06 - 2 104.52 0.000455247 ----------------- Step 2250000 ----- CPU = 16528.6719 (sec) ---------------- -TotEng = -3315.3979 KinEng = 653.2002 Temp = 302.6729 -PotEng = -3968.5981 E_bond = 1.3282 E_angle = 1.3477 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.7327 -E_coul = 27078.0683 E_long = -31780.0750 Press = -106.8215 -Volume = 10807.5327 + 2 0.957049 6.54436e-06 + 2 104.52 0.000501138 +---------------- Step 2250000 ----- CPU = 21432.7570 (sec) ---------------- +TotEng = -3283.6262 KinEng = 654.0990 Temp = 303.0893 +PotEng = -3937.7252 E_bond = 0.2009 E_angle = 3.5014 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.4653 +E_coul = 27072.1381 E_long = -31749.0309 Press = 575.1226 +Volume = 10530.9106 SHAKE stats (type/ave/delta) on step 2255000 - 2 0.956989 1.20708e-05 - 2 104.52 0.00126048 ----------------- Step 2255000 ----- CPU = 16564.0890 (sec) ---------------- -TotEng = -3307.0688 KinEng = 645.9521 Temp = 299.3143 -PotEng = -3953.0210 E_bond = 1.2285 E_angle = 2.2415 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.3765 -E_coul = 27034.7179 E_long = -31777.5853 Press = 676.1874 -Volume = 10943.3427 + 2 0.957024 1.76029e-05 + 2 104.52 0.00119322 +---------------- Step 2255000 ----- CPU = 21479.4331 (sec) ---------------- +TotEng = -3261.7187 KinEng = 662.3022 Temp = 306.8904 +PotEng = -3924.0209 E_bond = 1.1273 E_angle = 2.7053 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.3431 +E_coul = 27079.2625 E_long = -31752.4591 Press = 15.0344 +Volume = 10989.0512 SHAKE stats (type/ave/delta) on step 2260000 - 2 0.957013 7.66092e-06 - 2 104.52 0.000641009 ----------------- Step 2260000 ----- CPU = 16599.1147 (sec) ---------------- -TotEng = -3320.9468 KinEng = 652.2009 Temp = 302.2098 -PotEng = -3973.1477 E_bond = 0.0747 E_angle = 3.1896 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.3258 -E_coul = 27072.9519 E_long = -31781.6897 Press = -558.5178 -Volume = 11055.0310 + 2 0.957034 7.99974e-06 + 2 104.52 0.000816583 +---------------- Step 2260000 ----- CPU = 21525.7859 (sec) ---------------- +TotEng = -3308.6191 KinEng = 644.9198 Temp = 298.8360 +PotEng = -3953.5389 E_bond = 0.6704 E_angle = 1.6415 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.9923 +E_coul = 27060.6885 E_long = -31749.5317 Press = -498.1059 +Volume = 11229.4396 SHAKE stats (type/ave/delta) on step 2265000 - 2 0.957026 6.56333e-06 - 2 104.52 0.000541249 ----------------- Step 2265000 ----- CPU = 16633.8713 (sec) ---------------- -TotEng = -3285.6508 KinEng = 622.7290 Temp = 288.5534 -PotEng = -3908.3799 E_bond = 1.3978 E_angle = 1.7023 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.1908 -E_coul = 27157.6618 E_long = -31776.3326 Press = -340.8245 -Volume = 10880.0976 + 2 0.956973 9.34484e-06 + 2 104.52 0.000890248 +---------------- Step 2265000 ----- CPU = 21572.1890 (sec) ---------------- +TotEng = -3310.9961 KinEng = 622.2906 Temp = 288.3503 +PotEng = -3933.2867 E_bond = 0.8036 E_angle = 3.1817 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.9034 +E_coul = 27126.9563 E_long = -31752.1317 Press = -960.6389 +Volume = 10962.8942 SHAKE stats (type/ave/delta) on step 2270000 - 2 0.957004 7.50102e-06 - 2 104.52 0.000515396 ----------------- Step 2270000 ----- CPU = 16670.0716 (sec) ---------------- -TotEng = -3239.5495 KinEng = 701.4401 Temp = 325.0257 -PotEng = -3940.9896 E_bond = 2.2098 E_angle = 3.2113 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9396 -E_coul = 27092.0650 E_long = -31777.4152 Press = -53.0893 -Volume = 10891.3080 + 2 0.95703 9.05621e-06 + 2 104.52 0.000662743 +---------------- Step 2270000 ----- CPU = 21618.3654 (sec) ---------------- +TotEng = -3330.1531 KinEng = 628.9695 Temp = 291.4451 +PotEng = -3959.1226 E_bond = 0.6081 E_angle = 2.9871 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.9239 +E_coul = 27021.3028 E_long = -31747.9445 Press = 428.9566 +Volume = 10773.2136 SHAKE stats (type/ave/delta) on step 2275000 - 2 0.956997 9.48066e-06 - 2 104.52 0.000569524 ----------------- Step 2275000 ----- CPU = 16705.8960 (sec) ---------------- -TotEng = -3307.5762 KinEng = 656.8612 Temp = 304.3692 -PotEng = -3964.4374 E_bond = 0.2934 E_angle = 0.6307 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.0534 -E_coul = 27009.1652 E_long = -31776.5801 Press = 788.3588 -Volume = 11124.3481 + 2 0.957008 1.3486e-05 + 2 104.52 0.001247 +---------------- Step 2275000 ----- CPU = 21664.9317 (sec) ---------------- +TotEng = -3292.6465 KinEng = 652.3471 Temp = 302.2775 +PotEng = -3944.9937 E_bond = 1.2562 E_angle = 2.5471 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.7628 +E_coul = 27084.0750 E_long = -31751.6347 Press = -412.9969 +Volume = 10863.5925 SHAKE stats (type/ave/delta) on step 2280000 - 2 0.956989 7.19024e-06 - 2 104.52 0.000525743 ----------------- Step 2280000 ----- CPU = 16743.4443 (sec) ---------------- -TotEng = -3315.0571 KinEng = 620.3322 Temp = 287.4428 -PotEng = -3935.3893 E_bond = 1.9469 E_angle = 1.8500 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.8032 -E_coul = 27120.2377 E_long = -31777.2272 Press = -676.8323 -Volume = 10999.8801 + 2 0.957023 1.2251e-05 + 2 104.52 0.00114746 +---------------- Step 2280000 ----- CPU = 21714.0410 (sec) ---------------- +TotEng = -3272.9657 KinEng = 616.8711 Temp = 285.8391 +PotEng = -3889.8369 E_bond = 1.4109 E_angle = 1.9277 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2239 +E_coul = 27089.8872 E_long = -31749.2866 Press = 1039.2696 +Volume = 10934.0866 SHAKE stats (type/ave/delta) on step 2285000 - 2 0.957019 7.56858e-06 - 2 104.52 0.00053545 ----------------- Step 2285000 ----- CPU = 16781.1062 (sec) ---------------- -TotEng = -3296.4464 KinEng = 633.8594 Temp = 293.7109 -PotEng = -3930.3058 E_bond = 0.4194 E_angle = 2.2885 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.4410 -E_coul = 27116.9315 E_long = -31779.3863 Press = -8.1824 -Volume = 10970.4901 + 2 0.956998 9.35463e-06 + 2 104.52 0.000778887 +---------------- Step 2285000 ----- CPU = 21762.7003 (sec) ---------------- +TotEng = -3322.1169 KinEng = 627.7848 Temp = 290.8961 +PotEng = -3949.9016 E_bond = 0.6848 E_angle = 1.1051 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.5039 +E_coul = 27049.0555 E_long = -31750.2511 Press = -103.1288 +Volume = 11049.5124 SHAKE stats (type/ave/delta) on step 2290000 - 2 0.956987 8.5278e-06 - 2 104.52 0.00068722 ----------------- Step 2290000 ----- CPU = 16818.2042 (sec) ---------------- -TotEng = -3377.7851 KinEng = 625.4347 Temp = 289.8071 -PotEng = -4003.2198 E_bond = 0.8983 E_angle = 2.0971 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9950 -E_coul = 27036.1707 E_long = -31777.3809 Press = -804.7151 -Volume = 10981.7401 + 2 0.957014 1.49044e-05 + 2 104.52 0.00159849 +---------------- Step 2290000 ----- CPU = 21811.7412 (sec) ---------------- +TotEng = -3224.4940 KinEng = 676.3753 Temp = 313.4115 +PotEng = -3900.8693 E_bond = 0.6845 E_angle = 1.0619 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.7816 +E_coul = 27145.3785 E_long = -31749.7758 Press = -365.1926 +Volume = 10877.2844 SHAKE stats (type/ave/delta) on step 2295000 - 2 0.956972 5.15086e-06 - 2 104.52 0.000410184 ----------------- Step 2295000 ----- CPU = 16854.4861 (sec) ---------------- -TotEng = -3300.4337 KinEng = 653.7118 Temp = 302.9099 -PotEng = -3954.1454 E_bond = 1.2249 E_angle = 1.2496 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.6930 -E_coul = 27025.5186 E_long = -31777.8316 Press = 1195.3547 -Volume = 10849.9528 + 2 0.956967 7.95413e-06 + 2 104.52 0.00065781 +---------------- Step 2295000 ----- CPU = 21860.3676 (sec) ---------------- +TotEng = -3276.4496 KinEng = 666.9166 Temp = 309.0286 +PotEng = -3943.3662 E_bond = 0.9031 E_angle = 3.0767 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.7005 +E_coul = 27042.6211 E_long = -31750.6675 Press = -60.3773 +Volume = 11224.5919 SHAKE stats (type/ave/delta) on step 2300000 - 2 0.957006 4.66651e-06 - 2 104.52 0.000475607 ----------------- Step 2300000 ----- CPU = 16891.5733 (sec) ---------------- -TotEng = -3204.8268 KinEng = 653.7181 Temp = 302.9128 -PotEng = -3858.5449 E_bond = 1.6169 E_angle = 3.3918 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 644.2524 -E_coul = 27269.5955 E_long = -31777.4015 Press = -1350.4890 -Volume = 10977.6516 + 2 0.957012 6.62285e-06 + 2 104.52 0.000403593 +---------------- Step 2300000 ----- CPU = 21908.5761 (sec) ---------------- +TotEng = -3288.0702 KinEng = 655.1902 Temp = 303.5949 +PotEng = -3943.2603 E_bond = 0.5104 E_angle = 0.6626 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.1550 +E_coul = 27048.2836 E_long = -31749.8719 Press = -100.4661 +Volume = 11235.6532 SHAKE stats (type/ave/delta) on step 2305000 - 2 0.956932 8.7453e-06 - 2 104.52 0.000827773 ----------------- Step 2305000 ----- CPU = 16928.8250 (sec) ---------------- -TotEng = -3269.0538 KinEng = 651.7976 Temp = 302.0229 -PotEng = -3920.8515 E_bond = 1.3592 E_angle = 1.0645 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.8506 -E_coul = 27121.2867 E_long = -31780.4125 Press = 291.3329 -Volume = 10777.1955 + 2 0.957076 1.38959e-05 + 2 104.52 0.00104026 +---------------- Step 2305000 ----- CPU = 21956.2862 (sec) ---------------- +TotEng = -3294.7395 KinEng = 614.6107 Temp = 284.7916 +PotEng = -3909.3502 E_bond = 0.2151 E_angle = 0.4565 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 676.5182 +E_coul = 27163.0846 E_long = -31749.6247 Press = -1196.8302 +Volume = 11084.7284 SHAKE stats (type/ave/delta) on step 2310000 - 2 0.956968 1.81647e-05 - 2 104.52 0.00228686 ----------------- Step 2310000 ----- CPU = 16965.3700 (sec) ---------------- -TotEng = -3285.7209 KinEng = 651.5801 Temp = 301.9221 -PotEng = -3937.3009 E_bond = 0.5440 E_angle = 2.0081 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9577 -E_coul = 27116.0829 E_long = -31779.8936 Press = -219.2406 -Volume = 10885.5113 + 2 0.957046 1.58593e-05 + 2 104.52 0.000704905 +---------------- Step 2310000 ----- CPU = 22004.2096 (sec) ---------------- +TotEng = -3301.1375 KinEng = 664.9749 Temp = 308.1289 +PotEng = -3966.1125 E_bond = 0.8216 E_angle = 2.1526 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.5781 +E_coul = 27070.6264 E_long = -31752.2911 Press = -1022.3121 +Volume = 11150.9367 SHAKE stats (type/ave/delta) on step 2315000 - 2 0.956993 6.03e-06 - 2 104.52 0.000694694 ----------------- Step 2315000 ----- CPU = 17002.3501 (sec) ---------------- -TotEng = -3302.5025 KinEng = 665.6279 Temp = 308.4315 -PotEng = -3968.1304 E_bond = 0.7317 E_angle = 1.0330 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.1260 -E_coul = 27016.4390 E_long = -31780.4601 Press = 838.9901 -Volume = 10867.0803 + 2 0.956989 5.4331e-06 + 2 104.52 0.000387576 +---------------- Step 2315000 ----- CPU = 22052.6274 (sec) ---------------- +TotEng = -3326.9520 KinEng = 653.5806 Temp = 302.8491 +PotEng = -3980.5326 E_bond = 0.7985 E_angle = 1.9812 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.8137 +E_coul = 27022.7398 E_long = -31750.8658 Press = -172.3448 +Volume = 10877.9995 SHAKE stats (type/ave/delta) on step 2320000 - 2 0.95699 4.40818e-06 - 2 104.52 0.000405518 ----------------- Step 2320000 ----- CPU = 17039.9065 (sec) ---------------- -TotEng = -3300.1448 KinEng = 640.2333 Temp = 296.6644 -PotEng = -3940.3782 E_bond = 1.4682 E_angle = 0.6269 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.5351 -E_coul = 27122.3674 E_long = -31779.3758 Press = -794.3290 -Volume = 11022.3830 + 2 0.956985 1.22184e-05 + 2 104.52 0.000785871 +---------------- Step 2320000 ----- CPU = 22100.9273 (sec) ---------------- +TotEng = -3307.8678 KinEng = 662.0607 Temp = 306.7785 +PotEng = -3969.9285 E_bond = 0.6173 E_angle = 2.2590 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.9882 +E_coul = 27005.6140 E_long = -31751.4071 Press = 1073.4311 +Volume = 10727.1128 SHAKE stats (type/ave/delta) on step 2325000 - 2 0.957032 1.2306e-05 - 2 104.52 0.00102501 ----------------- Step 2325000 ----- CPU = 17076.7921 (sec) ---------------- -TotEng = -3293.3401 KinEng = 643.2503 Temp = 298.0624 -PotEng = -3936.5905 E_bond = 1.0158 E_angle = 1.1518 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.2671 -E_coul = 27146.9184 E_long = -31781.9436 Press = -618.3214 -Volume = 10917.9117 + 2 0.956971 6.11614e-06 + 2 104.52 0.000393295 +---------------- Step 2325000 ----- CPU = 22149.3158 (sec) ---------------- +TotEng = -3290.1110 KinEng = 626.5065 Temp = 290.3038 +PotEng = -3916.6176 E_bond = 1.5794 E_angle = 2.7724 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.6090 +E_coul = 27072.8326 E_long = -31750.4110 Press = 970.3803 +Volume = 10755.5907 SHAKE stats (type/ave/delta) on step 2330000 - 2 0.956995 5.02324e-06 - 2 104.52 0.000432471 ----------------- Step 2330000 ----- CPU = 17114.0593 (sec) ---------------- -TotEng = -3319.8081 KinEng = 638.7021 Temp = 295.9549 -PotEng = -3958.5102 E_bond = 0.0093 E_angle = 1.3794 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.3272 -E_coul = 27076.9386 E_long = -31778.1647 Press = -318.0650 -Volume = 10883.1313 + 2 0.956945 8.01595e-06 + 2 104.52 0.000628956 +---------------- Step 2330000 ----- CPU = 22197.9606 (sec) ---------------- +TotEng = -3278.4137 KinEng = 671.1378 Temp = 310.9845 +PotEng = -3949.5514 E_bond = 0.3874 E_angle = 3.4577 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.9373 +E_coul = 27077.4321 E_long = -31749.7659 Press = 210.8414 +Volume = 10757.1809 SHAKE stats (type/ave/delta) on step 2335000 - 2 0.95704 5.56065e-06 - 2 104.52 0.000384452 ----------------- Step 2335000 ----- CPU = 17151.5765 (sec) ---------------- -TotEng = -3330.7279 KinEng = 631.4859 Temp = 292.6111 -PotEng = -3962.2138 E_bond = 1.3100 E_angle = 1.6944 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 669.7952 -E_coul = 27144.9913 E_long = -31780.0046 Press = -1763.5745 -Volume = 11065.0013 + 2 0.957017 9.22393e-06 + 2 104.52 0.000987536 +---------------- Step 2335000 ----- CPU = 22246.8102 (sec) ---------------- +TotEng = -3274.0332 KinEng = 647.5252 Temp = 300.0432 +PotEng = -3921.5584 E_bond = 2.5374 E_angle = 2.0308 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.1464 +E_coul = 27084.0510 E_long = -31749.3239 Press = -308.9288 +Volume = 11034.4656 SHAKE stats (type/ave/delta) on step 2340000 - 2 0.95704 4.88237e-06 - 2 104.52 0.000389329 ----------------- Step 2340000 ----- CPU = 17189.1047 (sec) ---------------- -TotEng = -3289.5178 KinEng = 635.7585 Temp = 294.5909 -PotEng = -3925.2763 E_bond = 0.4016 E_angle = 1.7114 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8602 -E_coul = 27122.5643 E_long = -31777.8138 Press = -539.2304 -Volume = 11142.1992 + 2 0.957054 5.51876e-06 + 2 104.52 0.000518674 +---------------- Step 2340000 ----- CPU = 22295.0501 (sec) ---------------- +TotEng = -3354.8462 KinEng = 640.8249 Temp = 296.9385 +PotEng = -3995.6711 E_bond = 0.2377 E_angle = 1.7770 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.7094 +E_coul = 26979.3791 E_long = -31749.7742 Press = 328.1134 +Volume = 10935.6076 SHAKE stats (type/ave/delta) on step 2345000 - 2 0.956992 6.33445e-06 - 2 104.52 0.00061359 ----------------- Step 2345000 ----- CPU = 17226.7518 (sec) ---------------- -TotEng = -3308.6207 KinEng = 646.1498 Temp = 299.4059 -PotEng = -3954.7704 E_bond = 1.4695 E_angle = 0.6258 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.7792 -E_coul = 27012.4592 E_long = -31776.1041 Press = 870.4071 -Volume = 10994.9388 + 2 0.957043 8.6266e-06 + 2 104.52 0.000832706 +---------------- Step 2345000 ----- CPU = 22343.0358 (sec) ---------------- +TotEng = -3288.0436 KinEng = 637.8744 Temp = 295.5713 +PotEng = -3925.9180 E_bond = 0.3780 E_angle = 1.8505 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.0345 +E_coul = 27064.9599 E_long = -31752.1409 Press = 706.6197 +Volume = 10858.6183 SHAKE stats (type/ave/delta) on step 2350000 - 2 0.957038 1.1348e-05 - 2 104.52 0.000638293 ----------------- Step 2350000 ----- CPU = 17263.7590 (sec) ---------------- -TotEng = -3270.1427 KinEng = 678.1682 Temp = 314.2422 -PotEng = -3948.3108 E_bond = 0.9717 E_angle = 3.4564 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.2881 -E_coul = 27077.0167 E_long = -31779.0436 Press = -303.3722 -Volume = 11165.8886 + 2 0.957022 8.30878e-06 + 2 104.52 0.000528334 +---------------- Step 2350000 ----- CPU = 22391.6093 (sec) ---------------- +TotEng = -3264.9854 KinEng = 662.9225 Temp = 307.1779 +PotEng = -3927.9079 E_bond = 1.7998 E_angle = 1.0355 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.8637 +E_coul = 27101.6329 E_long = -31749.2398 Press = 91.6337 +Volume = 10746.2150 SHAKE stats (type/ave/delta) on step 2355000 - 2 0.957007 7.65815e-06 - 2 104.52 0.000563149 ----------------- Step 2355000 ----- CPU = 17301.9260 (sec) ---------------- -TotEng = -3370.0612 KinEng = 593.5560 Temp = 275.0355 -PotEng = -3963.6172 E_bond = 1.4599 E_angle = 1.9889 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.6316 -E_coul = 27041.8167 E_long = -31776.5143 Press = -133.5317 -Volume = 11010.5343 + 2 0.957014 6.75011e-06 + 2 104.52 0.000449236 +---------------- Step 2355000 ----- CPU = 22440.6399 (sec) ---------------- +TotEng = -3280.3785 KinEng = 684.4233 Temp = 317.1406 +PotEng = -3964.8018 E_bond = 0.5225 E_angle = 0.6336 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.1348 +E_coul = 27052.8329 E_long = -31750.9256 Press = -56.1047 +Volume = 10839.9048 SHAKE stats (type/ave/delta) on step 2360000 - 2 0.957029 5.87252e-06 - 2 104.52 0.000499142 ----------------- Step 2360000 ----- CPU = 17339.2848 (sec) ---------------- -TotEng = -3376.7038 KinEng = 597.0600 Temp = 276.6592 -PotEng = -3973.7637 E_bond = 1.2275 E_angle = 1.9048 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.3442 -E_coul = 27090.8928 E_long = -31780.1331 Press = -713.8568 -Volume = 10830.3184 + 2 0.957053 4.62359e-06 + 2 104.52 0.000415855 +---------------- Step 2360000 ----- CPU = 22489.4453 (sec) ---------------- +TotEng = -3297.7462 KinEng = 636.2459 Temp = 294.8167 +PotEng = -3933.9921 E_bond = 0.9341 E_angle = 0.4095 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.1242 +E_coul = 27064.4852 E_long = -31749.9453 Press = 189.0864 +Volume = 10898.9556 SHAKE stats (type/ave/delta) on step 2365000 - 2 0.956995 4.83071e-06 - 2 104.52 0.000389455 ----------------- Step 2365000 ----- CPU = 17376.3635 (sec) ---------------- -TotEng = -3332.5672 KinEng = 631.0779 Temp = 292.4220 -PotEng = -3963.6451 E_bond = 3.1420 E_angle = 1.4688 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.9474 -E_coul = 27020.6870 E_long = -31778.8903 Press = 511.4035 -Volume = 10939.4641 + 2 0.957045 4.93353e-06 + 2 104.52 0.000454876 +---------------- Step 2365000 ----- CPU = 22537.6949 (sec) ---------------- +TotEng = -3380.9102 KinEng = 626.2392 Temp = 290.1800 +PotEng = -4007.1495 E_bond = 0.7184 E_angle = 1.7619 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.9444 +E_coul = 26919.9761 E_long = -31748.5502 Press = 1226.0160 +Volume = 10824.4859 SHAKE stats (type/ave/delta) on step 2370000 - 2 0.957022 4.54858e-06 - 2 104.52 0.000389729 ----------------- Step 2370000 ----- CPU = 17413.7303 (sec) ---------------- -TotEng = -3272.6438 KinEng = 644.3111 Temp = 298.5539 -PotEng = -3916.9549 E_bond = 0.6997 E_angle = 2.1515 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9643 -E_coul = 27122.1255 E_long = -31776.8959 Press = -96.3672 -Volume = 11013.7852 + 2 0.956991 8.86343e-06 + 2 104.52 0.000555219 +---------------- Step 2370000 ----- CPU = 22586.0428 (sec) ---------------- +TotEng = -3312.6861 KinEng = 679.9614 Temp = 315.0731 +PotEng = -3992.6475 E_bond = 0.7010 E_angle = 2.5269 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.9619 +E_coul = 26990.8017 E_long = -31749.6390 Press = -122.4562 +Volume = 10985.8275 SHAKE stats (type/ave/delta) on step 2375000 - 2 0.95703 4.31436e-06 - 2 104.52 0.000372687 ----------------- Step 2375000 ----- CPU = 17451.3649 (sec) ---------------- -TotEng = -3305.9290 KinEng = 624.5988 Temp = 289.4198 -PotEng = -3930.5278 E_bond = 1.2498 E_angle = 1.8400 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.3798 -E_coul = 27071.9467 E_long = -31778.9441 Press = 1154.0925 -Volume = 10696.8501 + 2 0.957002 8.92326e-06 + 2 104.52 0.000605333 +---------------- Step 2375000 ----- CPU = 22634.8656 (sec) ---------------- +TotEng = -3308.7274 KinEng = 650.6720 Temp = 301.5014 +PotEng = -3959.3994 E_bond = 1.6787 E_angle = 0.5555 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.0968 +E_coul = 27082.5411 E_long = -31750.2714 Press = -1241.2993 +Volume = 11272.1438 SHAKE stats (type/ave/delta) on step 2380000 - 2 0.957057 5.51543e-06 - 2 104.52 0.000403583 ----------------- Step 2380000 ----- CPU = 17486.9226 (sec) ---------------- -TotEng = -3282.3391 KinEng = 660.0349 Temp = 305.8398 -PotEng = -3942.3740 E_bond = 0.6556 E_angle = 2.7611 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.5256 -E_coul = 27088.7822 E_long = -31774.0986 Press = 124.2479 -Volume = 10788.9707 + 2 0.957073 8.94709e-06 + 2 104.52 0.000894749 +---------------- Step 2380000 ----- CPU = 22681.0536 (sec) ---------------- +TotEng = -3292.7829 KinEng = 665.0050 Temp = 308.1428 +PotEng = -3957.7879 E_bond = 0.6319 E_angle = 1.4076 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.7779 +E_coul = 27063.3492 E_long = -31749.9544 Press = -621.1908 +Volume = 11068.2992 SHAKE stats (type/ave/delta) on step 2385000 - 2 0.957043 6.88189e-06 - 2 104.52 0.000461099 ----------------- Step 2385000 ----- CPU = 17522.5580 (sec) ---------------- -TotEng = -3270.1143 KinEng = 668.8125 Temp = 309.9071 -PotEng = -3938.9268 E_bond = 0.3291 E_angle = 1.3470 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9965 -E_coul = 27101.2976 E_long = -31777.8970 Press = -223.3593 -Volume = 11065.4332 + 2 0.956988 4.33623e-06 + 2 104.52 0.000397163 +---------------- Step 2385000 ----- CPU = 22726.9895 (sec) ---------------- +TotEng = -3323.2581 KinEng = 639.5980 Temp = 296.3700 +PotEng = -3962.8561 E_bond = 0.3195 E_angle = 0.7349 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.3681 +E_coul = 27034.5383 E_long = -31749.8169 Press = 492.1591 +Volume = 10726.6757 SHAKE stats (type/ave/delta) on step 2390000 - 2 0.957027 7.19747e-06 - 2 104.52 0.000910754 ----------------- Step 2390000 ----- CPU = 17558.0431 (sec) ---------------- -TotEng = -3307.4028 KinEng = 673.6291 Temp = 312.1390 -PotEng = -3981.0319 E_bond = 0.2165 E_angle = 2.4455 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.1670 -E_coul = 27029.1100 E_long = -31775.9709 Press = -84.6797 -Volume = 11049.6675 + 2 0.957023 5.16435e-06 + 2 104.52 0.000363741 +---------------- Step 2390000 ----- CPU = 22771.9470 (sec) ---------------- +TotEng = -3290.0734 KinEng = 636.2236 Temp = 294.8064 +PotEng = -3926.2970 E_bond = 0.5602 E_angle = 0.7283 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.2075 +E_coul = 27098.9968 E_long = -31747.7898 Press = -292.1767 +Volume = 10942.2337 SHAKE stats (type/ave/delta) on step 2395000 - 2 0.956979 8.34215e-06 - 2 104.52 0.000499925 ----------------- Step 2395000 ----- CPU = 17593.2594 (sec) ---------------- -TotEng = -3302.2754 KinEng = 633.9806 Temp = 293.7671 -PotEng = -3936.2560 E_bond = 1.5330 E_angle = 3.3725 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2665 -E_coul = 27098.3909 E_long = -31777.8189 Press = -98.1469 -Volume = 10954.7493 + 2 0.957026 7.72182e-06 + 2 104.52 0.00076305 +---------------- Step 2395000 ----- CPU = 22816.7307 (sec) ---------------- +TotEng = -3335.8984 KinEng = 617.3518 Temp = 286.0618 +PotEng = -3953.2501 E_bond = 0.2595 E_angle = 0.7678 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.1853 +E_coul = 27066.3494 E_long = -31752.8122 Press = -376.6781 +Volume = 10969.1022 SHAKE stats (type/ave/delta) on step 2400000 - 2 0.957028 5.44254e-06 - 2 104.52 0.000433177 ----------------- Step 2400000 ----- CPU = 17628.3925 (sec) ---------------- -TotEng = -3296.0382 KinEng = 670.0843 Temp = 310.4964 -PotEng = -3966.1225 E_bond = 1.3897 E_angle = 4.1827 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.9212 -E_coul = 27083.5428 E_long = -31778.1589 Press = -789.8663 -Volume = 11054.5145 + 2 0.956989 4.48522e-06 + 2 104.52 0.000414509 +---------------- Step 2400000 ----- CPU = 22861.7804 (sec) ---------------- +TotEng = -3252.7709 KinEng = 649.5916 Temp = 301.0007 +PotEng = -3902.3625 E_bond = 0.3424 E_angle = 0.8732 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.4885 +E_coul = 27137.6973 E_long = -31749.7639 Press = -228.3125 +Volume = 10940.2258 SHAKE stats (type/ave/delta) on step 2405000 - 2 0.957017 1.04773e-05 - 2 104.52 0.000778428 ----------------- Step 2405000 ----- CPU = 17665.5678 (sec) ---------------- -TotEng = -3300.8762 KinEng = 690.0104 Temp = 319.7295 -PotEng = -3990.8866 E_bond = 0.3489 E_angle = 2.6789 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.8251 -E_coul = 27089.3395 E_long = -31777.0790 Press = -1271.2618 -Volume = 10965.7568 + 2 0.956971 4.48778e-06 + 2 104.52 0.000434366 +---------------- Step 2405000 ----- CPU = 22908.9293 (sec) ---------------- +TotEng = -3290.6329 KinEng = 616.9622 Temp = 285.8812 +PotEng = -3907.5950 E_bond = 0.2698 E_angle = 0.9534 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.0447 +E_coul = 27137.2980 E_long = -31748.1609 Press = -831.9729 +Volume = 11148.3676 SHAKE stats (type/ave/delta) on step 2410000 - 2 0.956987 8.72047e-06 - 2 104.52 0.000738708 ----------------- Step 2410000 ----- CPU = 17702.3578 (sec) ---------------- -TotEng = -3259.9916 KinEng = 646.5070 Temp = 299.5714 -PotEng = -3906.4986 E_bond = 1.9975 E_angle = 3.3409 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.8135 -E_coul = 27121.5487 E_long = -31776.1992 Press = -152.8169 -Volume = 11004.0335 + 2 0.956968 1.16773e-05 + 2 104.52 0.000878683 +---------------- Step 2410000 ----- CPU = 22955.8213 (sec) ---------------- +TotEng = -3222.4981 KinEng = 699.8631 Temp = 324.2950 +PotEng = -3922.3612 E_bond = 0.3079 E_angle = 0.7174 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.6893 +E_coul = 27127.1811 E_long = -31748.2569 Press = -616.4025 +Volume = 10846.2886 SHAKE stats (type/ave/delta) on step 2415000 - 2 0.95704 4.56677e-06 - 2 104.52 0.000440221 ----------------- Step 2415000 ----- CPU = 17739.7392 (sec) ---------------- -TotEng = -3323.7624 KinEng = 650.7108 Temp = 301.5193 -PotEng = -3974.4732 E_bond = 1.0762 E_angle = 3.0098 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.6629 -E_coul = 27095.6802 E_long = -31778.9023 Press = -942.6328 -Volume = 10991.8234 + 2 0.956973 9.39784e-06 + 2 104.52 0.000644122 +---------------- Step 2415000 ----- CPU = 23003.9696 (sec) ---------------- +TotEng = -3306.9717 KinEng = 645.2562 Temp = 298.9918 +PotEng = -3952.2279 E_bond = 0.5168 E_angle = 1.2420 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.5386 +E_coul = 27093.3872 E_long = -31749.9124 Press = -223.3787 +Volume = 10703.4174 SHAKE stats (type/ave/delta) on step 2420000 - 2 0.956985 5.8793e-06 - 2 104.52 0.000454914 ----------------- Step 2420000 ----- CPU = 17776.7800 (sec) ---------------- -TotEng = -3243.7517 KinEng = 665.7058 Temp = 308.4676 -PotEng = -3909.4575 E_bond = 1.6077 E_angle = 1.2673 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.8163 -E_coul = 27138.9965 E_long = -31778.1454 Press = -208.4170 -Volume = 11026.9634 + 2 0.957035 9.14256e-06 + 2 104.52 0.000639617 +---------------- Step 2420000 ----- CPU = 23052.3698 (sec) ---------------- +TotEng = -3311.4674 KinEng = 638.2788 Temp = 295.7587 +PotEng = -3949.7462 E_bond = 0.9927 E_angle = 0.6740 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.1686 +E_coul = 27091.2079 E_long = -31748.7894 Press = -541.6857 +Volume = 10961.4083 SHAKE stats (type/ave/delta) on step 2425000 - 2 0.957025 1.81097e-05 - 2 104.52 0.00133525 ----------------- Step 2425000 ----- CPU = 17814.4707 (sec) ---------------- -TotEng = -3295.9117 KinEng = 635.9282 Temp = 294.6695 -PotEng = -3931.8399 E_bond = 0.7703 E_angle = 2.2525 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.8916 -E_coul = 27145.4215 E_long = -31780.1758 Press = -931.8097 -Volume = 11036.9013 + 2 0.957026 8.73849e-06 + 2 104.52 0.000636041 +---------------- Step 2425000 ----- CPU = 23101.0891 (sec) ---------------- +TotEng = -3261.8238 KinEng = 670.8671 Temp = 310.8591 +PotEng = -3932.6909 E_bond = 0.2350 E_angle = 1.2087 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.9213 +E_coul = 27117.0285 E_long = -31749.0843 Press = -1024.8874 +Volume = 11198.8713 SHAKE stats (type/ave/delta) on step 2430000 - 2 0.957017 8.97718e-06 - 2 104.52 0.000798633 ----------------- Step 2430000 ----- CPU = 17852.5570 (sec) ---------------- -TotEng = -3362.6347 KinEng = 615.5196 Temp = 285.2128 -PotEng = -3978.1543 E_bond = 0.4918 E_angle = 4.5598 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.1253 -E_coul = 27050.7969 E_long = -31782.1280 Press = -478.9151 -Volume = 11147.7684 + 2 0.956938 7.21057e-06 + 2 104.52 0.000497308 +---------------- Step 2430000 ----- CPU = 23149.1016 (sec) ---------------- +TotEng = -3337.7136 KinEng = 636.1301 Temp = 294.7631 +PotEng = -3973.8437 E_bond = 0.3447 E_angle = 0.9327 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.6494 +E_coul = 27010.5660 E_long = -31752.3365 Press = 157.9080 +Volume = 11027.9594 SHAKE stats (type/ave/delta) on step 2435000 - 2 0.956955 6.71161e-06 - 2 104.52 0.000732238 ----------------- Step 2435000 ----- CPU = 17889.6377 (sec) ---------------- -TotEng = -3272.5236 KinEng = 681.4458 Temp = 315.7610 -PotEng = -3953.9693 E_bond = 0.8364 E_angle = 3.3219 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.8351 -E_coul = 27026.5858 E_long = -31777.5486 Press = 1236.5450 -Volume = 10854.6716 + 2 0.957031 4.22645e-06 + 2 104.52 0.000460096 +---------------- Step 2435000 ----- CPU = 23196.3126 (sec) ---------------- +TotEng = -3325.8102 KinEng = 639.0030 Temp = 296.0943 +PotEng = -3964.8132 E_bond = 1.2497 E_angle = 1.7877 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.5183 +E_coul = 27091.4000 E_long = -31751.7689 Press = -1320.7226 +Volume = 10892.0877 SHAKE stats (type/ave/delta) on step 2440000 - 2 0.95695 5.2852e-06 - 2 104.52 0.000382927 ----------------- Step 2440000 ----- CPU = 17927.7866 (sec) ---------------- -TotEng = -3232.5958 KinEng = 680.8230 Temp = 315.4724 -PotEng = -3913.4188 E_bond = 2.2647 E_angle = 1.9664 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.0765 -E_coul = 27129.0952 E_long = -31778.8216 Press = 656.9715 -Volume = 10744.5730 + 2 0.957043 7.2278e-06 + 2 104.52 0.000553034 +---------------- Step 2440000 ----- CPU = 23244.7763 (sec) ---------------- +TotEng = -3285.9047 KinEng = 631.5154 Temp = 292.6248 +PotEng = -3917.4201 E_bond = 0.4492 E_angle = 0.8824 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5198 +E_coul = 27119.6236 E_long = -31751.8951 Press = -153.0633 +Volume = 10882.7436 SHAKE stats (type/ave/delta) on step 2445000 - 2 0.957007 1.07128e-05 - 2 104.52 0.00113759 ----------------- Step 2445000 ----- CPU = 17965.2497 (sec) ---------------- -TotEng = -3357.9507 KinEng = 644.2527 Temp = 298.5269 -PotEng = -4002.2035 E_bond = 1.4274 E_angle = 0.8480 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 861.0173 -E_coul = 26914.9134 E_long = -31780.4097 Press = 2444.6025 -Volume = 10625.8271 + 2 0.956977 4.85279e-06 + 2 104.52 0.000495841 +---------------- Step 2445000 ----- CPU = 23293.3902 (sec) ---------------- +TotEng = -3309.0560 KinEng = 666.8189 Temp = 308.9833 +PotEng = -3975.8749 E_bond = 0.4073 E_angle = 0.5544 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.2013 +E_coul = 27010.6720 E_long = -31751.7100 Press = 417.7118 +Volume = 10990.9047 SHAKE stats (type/ave/delta) on step 2450000 - 2 0.957013 7.07721e-06 - 2 104.52 0.000735754 ----------------- Step 2450000 ----- CPU = 18002.7521 (sec) ---------------- -TotEng = -3301.7944 KinEng = 652.9829 Temp = 302.5721 -PotEng = -3954.7773 E_bond = 1.4820 E_angle = 1.4716 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.8634 -E_coul = 27053.1186 E_long = -31777.7129 Press = 191.1772 -Volume = 11015.0351 + 2 0.956961 7.12788e-06 + 2 104.52 0.000591963 +---------------- Step 2450000 ----- CPU = 23341.3322 (sec) ---------------- +TotEng = -3307.5338 KinEng = 644.6466 Temp = 298.7093 +PotEng = -3952.1804 E_bond = 0.3326 E_angle = 0.5487 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.7122 +E_coul = 27079.0101 E_long = -31746.7841 Press = -598.1241 +Volume = 11044.5523 SHAKE stats (type/ave/delta) on step 2455000 - 2 0.957018 5.24979e-06 - 2 104.52 0.000502534 ----------------- Step 2455000 ----- CPU = 18040.0308 (sec) ---------------- -TotEng = -3291.7856 KinEng = 627.4249 Temp = 290.7294 -PotEng = -3919.2105 E_bond = 2.1335 E_angle = 1.0286 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.4112 -E_coul = 27159.0549 E_long = -31777.8387 Press = -262.4107 -Volume = 10698.7644 + 2 0.957029 9.3557e-06 + 2 104.52 0.000878606 +---------------- Step 2455000 ----- CPU = 23389.0059 (sec) ---------------- +TotEng = -3287.6797 KinEng = 627.6508 Temp = 290.8340 +PotEng = -3915.3305 E_bond = 0.5272 E_angle = 1.1429 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4671 +E_coul = 27107.2300 E_long = -31750.6978 Press = 360.7939 +Volume = 10757.2486 SHAKE stats (type/ave/delta) on step 2460000 - 2 0.956979 7.46925e-06 - 2 104.52 0.000705021 ----------------- Step 2460000 ----- CPU = 18076.4199 (sec) ---------------- -TotEng = -3305.2613 KinEng = 673.6636 Temp = 312.1549 -PotEng = -3978.9248 E_bond = 2.9540 E_angle = 1.5038 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.5963 -E_coul = 27053.5348 E_long = -31779.5137 Press = -701.2048 -Volume = 11337.0101 + 2 0.956965 7.09362e-06 + 2 104.52 0.000582307 +---------------- Step 2460000 ----- CPU = 23436.7948 (sec) ---------------- +TotEng = -3252.5441 KinEng = 621.6115 Temp = 288.0356 +PotEng = -3874.1557 E_bond = 0.3811 E_angle = 0.5920 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.2625 +E_coul = 27169.5157 E_long = -31748.9069 Press = 3.7600 +Volume = 10905.6966 SHAKE stats (type/ave/delta) on step 2465000 - 2 0.956981 4.58655e-06 - 2 104.52 0.000408105 ----------------- Step 2465000 ----- CPU = 18113.4517 (sec) ---------------- -TotEng = -3249.5611 KinEng = 701.9584 Temp = 325.2659 -PotEng = -3951.5195 E_bond = 2.7736 E_angle = 0.7698 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.3362 -E_coul = 27078.0140 E_long = -31774.4132 Press = -255.2645 -Volume = 10909.4699 + 2 0.95702 1.14175e-05 + 2 104.52 0.00104548 +---------------- Step 2465000 ----- CPU = 23484.2163 (sec) ---------------- +TotEng = -3269.0892 KinEng = 647.6988 Temp = 300.1236 +PotEng = -3916.7880 E_bond = 0.3473 E_angle = 0.7781 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.8565 +E_coul = 27150.4617 E_long = -31748.2315 Press = -914.9083 +Volume = 10832.2209 SHAKE stats (type/ave/delta) on step 2470000 - 2 0.957023 8.23287e-06 - 2 104.52 0.000552824 ----------------- Step 2470000 ----- CPU = 18150.6262 (sec) ---------------- -TotEng = -3242.6998 KinEng = 669.7610 Temp = 310.3466 -PotEng = -3912.4608 E_bond = 2.0988 E_angle = 1.5266 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.2840 -E_coul = 27112.5872 E_long = -31775.9575 Press = 673.7562 -Volume = 10944.5687 + 2 0.957013 9.47494e-06 + 2 104.52 0.00113296 +---------------- Step 2470000 ----- CPU = 23532.9624 (sec) ---------------- +TotEng = -3271.8208 KinEng = 675.1550 Temp = 312.8460 +PotEng = -3946.9758 E_bond = 0.1228 E_angle = 0.2916 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.0956 +E_coul = 27039.7862 E_long = -31750.2720 Press = 454.4339 +Volume = 10885.9897 SHAKE stats (type/ave/delta) on step 2475000 - 2 0.956995 8.80875e-06 - 2 104.52 0.000551903 ----------------- Step 2475000 ----- CPU = 18187.6605 (sec) ---------------- -TotEng = -3279.6580 KinEng = 681.1168 Temp = 315.6085 -PotEng = -3960.7748 E_bond = 0.4128 E_angle = 2.1709 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.2431 -E_coul = 27085.6209 E_long = -31777.2225 Press = -624.1195 -Volume = 11090.3312 + 2 0.956926 6.63633e-06 + 2 104.52 0.000800878 +---------------- Step 2475000 ----- CPU = 23581.8532 (sec) ---------------- +TotEng = -3300.9091 KinEng = 619.1975 Temp = 286.9170 +PotEng = -3920.1065 E_bond = 0.2241 E_angle = 0.8894 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0115 +E_coul = 27101.4821 E_long = -31749.7137 Press = 186.2021 +Volume = 10815.2244 SHAKE stats (type/ave/delta) on step 2480000 - 2 0.957022 5.47216e-06 - 2 104.52 0.000385303 ----------------- Step 2480000 ----- CPU = 18225.5110 (sec) ---------------- -TotEng = -3294.1340 KinEng = 638.3694 Temp = 295.8007 -PotEng = -3932.5034 E_bond = 2.4121 E_angle = 1.0693 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.4558 -E_coul = 27140.5554 E_long = -31779.9959 Press = -717.1104 -Volume = 10944.4065 + 2 0.95699 7.08005e-06 + 2 104.52 0.000602574 +---------------- Step 2480000 ----- CPU = 23630.9719 (sec) ---------------- +TotEng = -3285.8390 KinEng = 660.9036 Temp = 306.2424 +PotEng = -3946.7426 E_bond = 0.7742 E_angle = 1.3501 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.6028 +E_coul = 27130.9217 E_long = -31752.3914 Press = -1862.7304 +Volume = 11332.8434 SHAKE stats (type/ave/delta) on step 2485000 - 2 0.957061 6.32179e-06 - 2 104.52 0.000518941 ----------------- Step 2485000 ----- CPU = 18262.8701 (sec) ---------------- -TotEng = -3238.6780 KinEng = 665.1181 Temp = 308.1952 -PotEng = -3903.7961 E_bond = 1.0422 E_angle = 1.4662 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.0358 -E_coul = 27187.9181 E_long = -31778.2585 Press = -544.4593 -Volume = 11039.2940 + 2 0.956988 9.62542e-06 + 2 104.52 0.000858215 +---------------- Step 2485000 ----- CPU = 23678.9172 (sec) ---------------- +TotEng = -3241.3635 KinEng = 684.8946 Temp = 317.3590 +PotEng = -3926.2580 E_bond = 1.4585 E_angle = 1.3814 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.6902 +E_coul = 27067.3595 E_long = -31749.1478 Press = -33.9387 +Volume = 11222.4102 SHAKE stats (type/ave/delta) on step 2490000 - 2 0.956965 8.26934e-06 - 2 104.52 0.00107638 ----------------- Step 2490000 ----- CPU = 18300.0706 (sec) ---------------- -TotEng = -3325.9133 KinEng = 651.3251 Temp = 301.8040 -PotEng = -3977.2385 E_bond = 0.8273 E_angle = 1.6972 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.0725 -E_coul = 27038.0813 E_long = -31776.9168 Press = 199.3085 -Volume = 10829.1566 + 2 0.957036 5.7971e-06 + 2 104.52 0.000365024 +---------------- Step 2490000 ----- CPU = 23726.6101 (sec) ---------------- +TotEng = -3282.9669 KinEng = 672.9889 Temp = 311.8423 +PotEng = -3955.9559 E_bond = 0.1371 E_angle = 1.2827 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.2892 +E_coul = 27057.5679 E_long = -31748.2327 Press = -79.1517 +Volume = 10980.0508 SHAKE stats (type/ave/delta) on step 2495000 - 2 0.956994 6.8237e-06 - 2 104.52 0.000546059 ----------------- Step 2495000 ----- CPU = 18335.8059 (sec) ---------------- -TotEng = -3296.1806 KinEng = 644.2755 Temp = 298.5374 -PotEng = -3940.4562 E_bond = 1.4260 E_angle = 1.2909 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.0831 -E_coul = 27038.3569 E_long = -31777.6130 Press = 911.8590 -Volume = 11052.2093 + 2 0.957001 9.58475e-06 + 2 104.52 0.000949648 +---------------- Step 2495000 ----- CPU = 23773.5374 (sec) ---------------- +TotEng = -3263.4726 KinEng = 665.4927 Temp = 308.3688 +PotEng = -3928.9653 E_bond = 0.3093 E_angle = 0.9469 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6288 +E_coul = 27081.0375 E_long = -31747.8878 Press = 86.6812 +Volume = 11147.2974 SHAKE stats (type/ave/delta) on step 2500000 - 2 0.957002 3.98511e-06 - 2 104.52 0.000390401 ----------------- Step 2500000 ----- CPU = 18373.6043 (sec) ---------------- -TotEng = -3316.6552 KinEng = 633.1305 Temp = 293.3731 -PotEng = -3949.7857 E_bond = 1.3908 E_angle = 2.2086 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.3876 -E_coul = 27122.8901 E_long = -31776.6627 Press = -629.9676 -Volume = 10876.5535 -Loop time of 18373.6 on 8 procs for 2500000 steps with 1085 atoms + 2 0.957022 6.4808e-06 + 2 104.52 0.000410855 +---------------- Step 2500000 ----- CPU = 23820.9684 (sec) ---------------- +TotEng = -3314.3311 KinEng = 634.9193 Temp = 294.2020 +PotEng = -3949.2503 E_bond = 0.3017 E_angle = 1.4576 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7465 +E_coul = 27093.6027 E_long = -31751.3588 Press = -685.9212 +Volume = 10984.5641 +Loop time of 23821 on 6 procs for 2500000 steps with 1085 atoms -Pair time (%) = 13119.2 (71.4023) -Bond time (%) = 1.64635 (0.00896043) -Kspce time (%) = 2902.07 (15.7948) -Neigh time (%) = 464.894 (2.53023) -Comm time (%) = 639.382 (3.4799) -Outpt time (%) = 0.228158 (0.00124177) -Other time (%) = 1246.21 (6.78263) +Pair time (%) = 17822.8 (74.8198) +Bond time (%) = 2.7878 (0.0117031) +Kspce time (%) = 2773.31 (11.6423) +Neigh time (%) = 656.559 (2.75622) +Comm time (%) = 879.284 (3.69122) +Outpt time (%) = 0.0964928 (0.000405075) +Other time (%) = 1686.13 (7.07836) -FFT time (% of Kspce) = 264.013 (9.09741) -FFT Gflps 3d (1d only) = 5.19274 34.7538 +Nlocal: 180.833 ave 188 max 172 min +Histogram: 1 0 0 2 0 0 1 0 0 2 +Nghost: 5053.83 ave 5092 max 5026 min +Histogram: 1 2 0 1 0 0 0 1 0 1 +Neighs: 68653.7 ave 72070 max 65812 min +Histogram: 1 0 1 1 0 1 1 0 0 1 -Nlocal: 135.625 ave 143 max 128 min -Histogram: 1 1 0 0 2 0 1 2 0 1 -Nghost: 4415.38 ave 4467 max 4349 min -Histogram: 1 1 0 0 1 0 2 1 1 1 -Neighs: 52055.5 ave 58878 max 46110 min -Histogram: 2 0 1 1 1 0 0 1 1 1 - -Total # of neighbors = 416444 -Ave neighs/atom = 383.819 +Total # of neighbors = 411922 +Ave neighs/atom = 379.652 Ave special neighs/atom = 2.00922 -Neighbor list builds = 198220 -Dangerous builds = 23366 +Neighbor list builds = 198252 +Dangerous builds = 23287 # write_restart restart.*.lmp write_data data.*.lmp PPPM initialization ... - G vector (1/distance) = 0.285911 + G vector (1/distance) = 0.285652 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.014442 - estimated relative force accuracy = 4.34916e-05 + estimated absolute RMS force accuracy = 0.014586 + estimated relative force accuracy = 4.39253e-05 using double precision FFTs - 3d grid and FFT values/proc = 2744 512 + 3d grid and FFT values/proc = 3696 675 diff --git a/examples/USER/fep/CH4hyd/fep01/fep01.lmp b/examples/USER/fep/CH4hyd/fep01/fep01.lmp index 976deb0b00..2edca5e67f 100644 --- a/examples/USER/fep/CH4hyd/fep01/fep01.lmp +++ b/examples/USER/fep/CH4hyd/fep01/fep01.lmp @@ -1,22 +1,22 @@ # Time-averaged data for fix fFEP # TimeStep c_cFEP[1] c_cFEP[2] -125000 0.0785579 0.884485 -250000 0.249497 0.672474 -375000 0.468227 0.483171 -500000 0.699558 0.374081 -625000 0.86155 0.34934 -750000 0.603327 0.529765 -875000 0.506332 0.584693 -1000000 0.255037 0.774695 -1125000 0.187388 0.834124 -1250000 0.120545 0.896585 -1375000 0.0742771 0.949163 -1500000 0.0284744 1.00256 -1625000 0.00160496 1.0359 -1750000 -0.0416872 1.10122 -1875000 -0.0538419 1.12112 -2000000 -0.0735692 1.14871 -2125000 -0.0918409 1.17959 -2250000 -0.11692 1.22543 -2375000 -0.135597 1.2613 -2500000 -0.156444 1.30333 +125000 0.0806308 0.881044 +250000 0.251798 0.66945 +375000 0.448135 0.502774 +500000 0.670275 0.384034 +625000 0.873864 0.343148 +750000 0.689533 0.484145 +875000 0.474153 0.600305 +1000000 0.303566 0.740249 +1125000 0.165693 0.855143 +1250000 0.130949 0.88524 +1375000 0.0518948 0.976114 +1500000 0.0283335 1.0025 +1625000 -0.000790228 1.04259 +1750000 -0.0263791 1.0736 +1875000 -0.0587947 1.12568 +2000000 -0.0764999 1.15472 +2125000 -0.091264 1.17869 +2250000 -0.11294 1.21778 +2375000 -0.130721 1.25162 +2500000 -0.151808 1.29392 diff --git a/examples/USER/fep/CH4hyd/fep01/in.fep01.lmp b/examples/USER/fep/CH4hyd/fep01/in.fep01.lmp index 34e6a65d63..21b41f6219 100644 --- a/examples/USER/fep/CH4hyd/fep01/in.fep01.lmp +++ b/examples/USER/fep/CH4hyd/fep01/in.fep01.lmp @@ -43,7 +43,7 @@ neighbor 2.0 bin timestep 2.0 -# velocity all create ${temp} 12345 +velocity all create ${temp} 12345 thermo_style multi thermo ${nprint} diff --git a/examples/USER/fep/CH4hyd/fep01/log.lammps b/examples/USER/fep/CH4hyd/fep01/log.lammps index ab8f20eb1e..aa2a32449b 100644 --- a/examples/USER/fep/CH4hyd/fep01/log.lammps +++ b/examples/USER/fep/CH4hyd/fep01/log.lammps @@ -1,4 +1,4 @@ -LAMMPS (11 Nov 2013) +LAMMPS (12 Apr 2014) # created by fftool print "Methane in TIP4P water" @@ -13,12 +13,17 @@ angle_style harmonic special_bonds lj/coul 0.0 0.0 0.5 read_data data.lmp - 1 = max bonds/atom - 6 = 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 + 1 by 2 by 3 MPI processor grid + reading atoms ... 1085 atoms + scanning bonds ... + 1 = max bonds/atom + scanning angles ... + 6 = max angles/atom + reading bonds ... 724 bonds + reading angles ... 366 angles 4 = max # of 1-2 neighbors 3 = max # of 1-3 neighbors @@ -61,7 +66,8 @@ neighbor 2.0 bin timestep 2.0 -# velocity all create ${temp} 12345 +velocity all create ${temp} 12345 +velocity all create 300 12345 thermo_style multi thermo ${nprint} @@ -81,498 +87,495 @@ PPPM initialization ... estimated absolute RMS force accuracy = 0.0258727 estimated relative force accuracy = 7.7915e-05 using double precision FFTs - 3d grid and FFT values/proc = 2744 512 + 3d grid and FFT values/proc = 3696 675 SHAKE stats (type/ave/delta) on step 0 2 0.9572 1.71599e-05 2 104.52 0.00161974 -Memory usage per processor = 6.56628 Mbytes +Memory usage per processor = 5.49587 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -98.9523 KinEng = 0.0000 Temp = 0.0000 +TotEng = 548.4796 KinEng = 647.4319 Temp = 300.0000 PotEng = -98.9523 E_bond = 0.0000 E_angle = 0.1685 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -203.1677 -E_coul = 29920.5812 E_long = -29816.5343 Press = 611.7168 +E_coul = 29920.5812 E_long = -29816.5343 Press = 1377.9650 Volume = 19438.0383 SHAKE stats (type/ave/delta) on step 5000 - 2 0.956987 5.37085e-06 - 2 104.52 0.000387558 ----------------- Step 5000 ----- CPU = 33.3942 (sec) ---------------- -TotEng = -3321.0930 KinEng = 654.3650 Temp = 303.2126 -PotEng = -3975.4580 E_bond = 0.0175 E_angle = 0.3281 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.5550 -E_coul = 25326.8455 E_long = -30014.2042 Press = -1123.1167 -Volume = 11193.6494 + 2 0.956968 4.77628e-06 + 2 104.52 0.000366538 +---------------- Step 5000 ----- CPU = 42.1518 (sec) ---------------- +TotEng = -3261.6530 KinEng = 675.4307 Temp = 312.9738 +PotEng = -3937.0837 E_bond = 0.0236 E_angle = 0.3781 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.8532 +E_coul = 25375.4347 E_long = -30014.7734 Press = -888.2693 +Volume = 11066.8588 SHAKE stats (type/ave/delta) on step 10000 - 2 0.956999 1.06148e-05 - 2 104.52 0.000564695 ----------------- Step 10000 ----- CPU = 69.4186 (sec) ---------------- -TotEng = -3323.2836 KinEng = 665.3609 Temp = 308.3077 -PotEng = -3988.6445 E_bond = 0.0175 E_angle = 0.3707 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.5231 -E_coul = 25273.5699 E_long = -30017.1257 Press = -0.4711 -Volume = 10868.1037 + 2 0.957012 1.18919e-05 + 2 104.52 0.00072573 +---------------- Step 10000 ----- CPU = 88.2198 (sec) ---------------- +TotEng = -3350.2405 KinEng = 632.1568 Temp = 292.9220 +PotEng = -3982.3973 E_bond = 0.1222 E_angle = 0.2802 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.9283 +E_coul = 25235.0410 E_long = -30015.7690 Press = 860.1290 +Volume = 10823.1490 SHAKE stats (type/ave/delta) on step 15000 - 2 0.957057 5.23147e-06 - 2 104.52 0.000487776 ----------------- Step 15000 ----- CPU = 104.3177 (sec) ---------------- -TotEng = -3292.6905 KinEng = 636.7244 Temp = 295.0384 -PotEng = -3929.4149 E_bond = 0.1256 E_angle = 0.6451 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.4625 -E_coul = 25289.9690 E_long = -30015.6171 Press = 1608.2695 -Volume = 10777.5871 + 2 0.957028 5.94589e-06 + 2 104.52 0.000452914 +---------------- Step 15000 ----- CPU = 133.8343 (sec) ---------------- +TotEng = -3253.3514 KinEng = 658.5546 Temp = 305.1539 +PotEng = -3911.9059 E_bond = 0.1628 E_angle = 0.2740 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8094 +E_coul = 25338.6631 E_long = -30013.8153 Press = 965.2953 +Volume = 10852.2681 SHAKE stats (type/ave/delta) on step 20000 - 2 0.956946 5.06315e-06 - 2 104.52 0.000667151 ----------------- Step 20000 ----- CPU = 139.5349 (sec) ---------------- -TotEng = -3312.4517 KinEng = 655.2283 Temp = 303.6126 -PotEng = -3967.6800 E_bond = 0.0891 E_angle = 0.3940 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4789 -E_coul = 25304.9920 E_long = -30016.6340 Press = -295.2331 -Volume = 10998.9236 + 2 0.95701 7.89244e-06 + 2 104.52 0.000606133 +---------------- Step 20000 ----- CPU = 180.0516 (sec) ---------------- +TotEng = -3335.3868 KinEng = 640.8566 Temp = 296.9532 +PotEng = -3976.2434 E_bond = 0.1646 E_angle = 0.3530 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.3216 +E_coul = 25251.4611 E_long = -30016.5438 Press = 991.0030 +Volume = 10827.2117 SHAKE stats (type/ave/delta) on step 25000 - 2 0.956974 4.91803e-06 - 2 104.52 0.000413447 ----------------- Step 25000 ----- CPU = 174.5128 (sec) ---------------- -TotEng = -3285.1685 KinEng = 653.9823 Temp = 303.0352 -PotEng = -3939.1508 E_bond = 0.0095 E_angle = 0.6281 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.4554 -E_coul = 25324.7126 E_long = -30017.9564 Press = 458.2755 -Volume = 10832.2240 + 2 0.956982 4.95943e-06 + 2 104.52 0.000416774 +---------------- Step 25000 ----- CPU = 225.7045 (sec) ---------------- +TotEng = -3285.7314 KinEng = 646.3870 Temp = 299.5158 +PotEng = -3932.1184 E_bond = 0.0967 E_angle = 0.4742 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.4949 +E_coul = 25343.9098 E_long = -30015.0940 Press = 241.6040 +Volume = 10872.6141 SHAKE stats (type/ave/delta) on step 30000 - 2 0.956986 4.38048e-06 - 2 104.52 0.000463748 ----------------- Step 30000 ----- CPU = 210.0259 (sec) ---------------- -TotEng = -3329.5401 KinEng = 612.6747 Temp = 283.8946 -PotEng = -3942.2148 E_bond = 0.0361 E_angle = 0.8512 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.7621 -E_coul = 25266.2828 E_long = -30018.1470 Press = 1120.4110 -Volume = 10942.2168 + 2 0.957056 5.61182e-06 + 2 104.52 0.000408936 +---------------- Step 30000 ----- CPU = 271.2834 (sec) ---------------- +TotEng = -3318.8395 KinEng = 648.4176 Temp = 300.4567 +PotEng = -3967.2570 E_bond = 0.1351 E_angle = 0.5602 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.8163 +E_coul = 25324.0564 E_long = -30017.8250 Press = -265.2656 +Volume = 10781.4914 SHAKE stats (type/ave/delta) on step 35000 - 2 0.957013 5.39331e-06 - 2 104.52 0.000443648 ----------------- Step 35000 ----- CPU = 246.2302 (sec) ---------------- -TotEng = -3289.1737 KinEng = 625.1830 Temp = 289.6905 -PotEng = -3914.3567 E_bond = 0.1647 E_angle = 0.6418 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4284 -E_coul = 25374.3324 E_long = -30015.9239 Press = -453.9890 -Volume = 11128.8792 + 2 0.956985 8.2853e-06 + 2 104.52 0.000556762 +---------------- Step 35000 ----- CPU = 317.2246 (sec) ---------------- +TotEng = -3299.5940 KinEng = 660.3016 Temp = 305.9634 +PotEng = -3959.8956 E_bond = 0.3736 E_angle = 1.7534 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.1063 +E_coul = 25324.1309 E_long = -30015.2598 Press = -158.5254 +Volume = 10876.2249 SHAKE stats (type/ave/delta) on step 40000 - 2 0.957025 1.00258e-05 - 2 104.52 0.000806246 ----------------- Step 40000 ----- CPU = 281.2248 (sec) ---------------- -TotEng = -3280.9689 KinEng = 622.8619 Temp = 288.6150 -PotEng = -3903.8308 E_bond = 0.2205 E_angle = 0.8322 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.9427 -E_coul = 25401.3636 E_long = -30016.1898 Press = 33.4460 -Volume = 10622.4300 + 2 0.957031 6.43591e-06 + 2 104.52 0.000614817 +---------------- Step 40000 ----- CPU = 363.1957 (sec) ---------------- +TotEng = -3299.9588 KinEng = 667.8986 Temp = 309.4836 +PotEng = -3967.8574 E_bond = 1.4133 E_angle = 2.0654 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.4264 +E_coul = 25295.6354 E_long = -30016.3980 Press = 589.5396 +Volume = 10735.8951 SHAKE stats (type/ave/delta) on step 45000 - 2 0.956962 5.77182e-06 - 2 104.52 0.000401965 ----------------- Step 45000 ----- CPU = 315.6451 (sec) ---------------- -TotEng = -3297.1391 KinEng = 630.2999 Temp = 292.0615 -PotEng = -3927.4390 E_bond = 0.0429 E_angle = 0.4918 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.9164 -E_coul = 25268.6946 E_long = -30015.5848 Press = 1777.4549 -Volume = 10862.7933 + 2 0.956983 6.58241e-06 + 2 104.52 0.000493721 +---------------- Step 45000 ----- CPU = 409.6627 (sec) ---------------- +TotEng = -3254.7978 KinEng = 649.1467 Temp = 300.7946 +PotEng = -3903.9444 E_bond = 0.1729 E_angle = 3.7133 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.7228 +E_coul = 25407.0641 E_long = -30015.6174 Press = -714.6113 +Volume = 11080.9641 SHAKE stats (type/ave/delta) on step 50000 - 2 0.956971 1.28489e-05 - 2 104.52 0.00146058 ----------------- Step 50000 ----- CPU = 351.4811 (sec) ---------------- -TotEng = -3269.6316 KinEng = 643.8576 Temp = 298.3438 -PotEng = -3913.4892 E_bond = 0.0342 E_angle = 1.0292 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3247 -E_coul = 25369.2684 E_long = -30015.1456 Press = 73.8082 -Volume = 11054.7566 + 2 0.956917 7.18125e-06 + 2 104.52 0.000555664 +---------------- Step 50000 ----- CPU = 455.8146 (sec) ---------------- +TotEng = -3219.8680 KinEng = 652.5554 Temp = 302.3740 +PotEng = -3872.4234 E_bond = 0.7415 E_angle = 3.6026 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.7208 +E_coul = 25451.5357 E_long = -30014.0240 Press = -283.5741 +Volume = 11062.7961 SHAKE stats (type/ave/delta) on step 55000 - 2 0.956956 6.96602e-06 - 2 104.52 0.000922153 ----------------- Step 55000 ----- CPU = 387.4509 (sec) ---------------- -TotEng = -3313.1083 KinEng = 664.3501 Temp = 307.8393 -PotEng = -3977.4584 E_bond = 0.0964 E_angle = 1.3494 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.5982 -E_coul = 25270.6552 E_long = -30014.1575 Press = 32.9960 -Volume = 11034.4010 + 2 0.95703 8.65925e-06 + 2 104.52 0.000682672 +---------------- Step 55000 ----- CPU = 502.5687 (sec) ---------------- +TotEng = -3241.4708 KinEng = 656.6128 Temp = 304.2541 +PotEng = -3898.0836 E_bond = 0.1563 E_angle = 2.9743 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.7689 +E_coul = 25444.1233 E_long = -30013.1064 Press = -847.7078 +Volume = 10862.9815 SHAKE stats (type/ave/delta) on step 60000 - 2 0.957016 6.40034e-06 - 2 104.52 0.000426619 ----------------- Step 60000 ----- CPU = 422.7408 (sec) ---------------- -TotEng = -3304.8708 KinEng = 613.0629 Temp = 284.0745 -PotEng = -3917.9337 E_bond = 0.0857 E_angle = 0.9546 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.4278 -E_coul = 25348.7100 E_long = -30015.1118 Press = 596.2364 -Volume = 10702.7572 + 2 0.957024 6.999e-06 + 2 104.52 0.000467865 +---------------- Step 60000 ----- CPU = 547.6761 (sec) ---------------- +TotEng = -3323.3213 KinEng = 657.6342 Temp = 304.7274 +PotEng = -3980.9555 E_bond = 0.1265 E_angle = 1.3334 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3079 +E_coul = 25304.1427 E_long = -30015.8659 Press = -382.3928 +Volume = 10833.4955 SHAKE stats (type/ave/delta) on step 65000 - 2 0.956913 9.47821e-06 - 2 104.52 0.000742874 ----------------- Step 65000 ----- CPU = 457.7098 (sec) ---------------- -TotEng = -3295.3881 KinEng = 666.9274 Temp = 309.0336 -PotEng = -3962.3155 E_bond = 0.0190 E_angle = 0.8209 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.1342 -E_coul = 25318.9664 E_long = -30015.2559 Press = -415.9335 -Volume = 11088.3504 + 2 0.957017 6.16431e-06 + 2 104.52 0.000698347 +---------------- Step 65000 ----- CPU = 594.0854 (sec) ---------------- +TotEng = -3269.5237 KinEng = 652.6305 Temp = 302.4089 +PotEng = -3922.1543 E_bond = 0.5510 E_angle = 2.3685 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 650.1288 +E_coul = 25437.7283 E_long = -30012.9309 Press = -1838.8479 +Volume = 11019.4740 SHAKE stats (type/ave/delta) on step 70000 - 2 0.956933 5.11801e-06 - 2 104.52 0.000368852 ----------------- Step 70000 ----- CPU = 493.0029 (sec) ---------------- -TotEng = -3303.6965 KinEng = 652.2978 Temp = 302.2547 -PotEng = -3955.9943 E_bond = 0.0410 E_angle = 0.8692 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.5821 -E_coul = 25357.9079 E_long = -30013.3946 Press = -912.1836 -Volume = 10894.5099 + 2 0.956962 8.47486e-06 + 2 104.52 0.00072569 +---------------- Step 70000 ----- CPU = 640.7091 (sec) ---------------- +TotEng = -3250.4962 KinEng = 679.0148 Temp = 314.6345 +PotEng = -3929.5110 E_bond = 0.6351 E_angle = 2.1948 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.9926 +E_coul = 25342.1330 E_long = -30016.4665 Press = 127.8404 +Volume = 10892.6747 SHAKE stats (type/ave/delta) on step 75000 - 2 0.95698 8.65804e-06 - 2 104.52 0.00060091 ----------------- Step 75000 ----- CPU = 529.2123 (sec) ---------------- -TotEng = -3296.2419 KinEng = 650.8715 Temp = 301.5938 -PotEng = -3947.1134 E_bond = 0.4759 E_angle = 0.4847 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.7404 -E_coul = 25272.7158 E_long = -30013.5302 Press = 1193.3856 -Volume = 10860.2470 + 2 0.956984 5.3197e-06 + 2 104.52 0.000491953 +---------------- Step 75000 ----- CPU = 687.2848 (sec) ---------------- +TotEng = -3245.1295 KinEng = 647.0642 Temp = 299.8296 +PotEng = -3892.1938 E_bond = 0.9918 E_angle = 2.0617 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.2054 +E_coul = 25344.9247 E_long = -30015.3773 Press = 749.8880 +Volume = 11036.5014 SHAKE stats (type/ave/delta) on step 80000 - 2 0.957031 7.64961e-06 - 2 104.52 0.000848638 ----------------- Step 80000 ----- CPU = 563.8906 (sec) ---------------- -TotEng = -3321.2666 KinEng = 649.2675 Temp = 300.8505 -PotEng = -3970.5340 E_bond = 0.1435 E_angle = 1.2143 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8089 -E_coul = 25285.7249 E_long = -30016.4256 Press = 644.5683 -Volume = 10815.5293 + 2 0.956989 1.10749e-05 + 2 104.52 0.00095038 +---------------- Step 80000 ----- CPU = 733.5927 (sec) ---------------- +TotEng = -3277.7092 KinEng = 659.0808 Temp = 305.3977 +PotEng = -3936.7900 E_bond = 0.0622 E_angle = 1.2634 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1695 +E_coul = 25324.8367 E_long = -30016.1219 Press = 690.7946 +Volume = 10661.6681 SHAKE stats (type/ave/delta) on step 85000 - 2 0.957056 7.65295e-06 - 2 104.52 0.000501964 ----------------- Step 85000 ----- CPU = 599.2373 (sec) ---------------- -TotEng = -3325.5128 KinEng = 628.6907 Temp = 291.3159 -PotEng = -3954.2035 E_bond = 0.0578 E_angle = 2.4138 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.1837 -E_coul = 25364.8688 E_long = -30015.7276 Press = -550.7286 -Volume = 10698.6660 + 2 0.95696 1.4632e-05 + 2 104.52 0.0014576 +---------------- Step 85000 ----- CPU = 779.3722 (sec) ---------------- +TotEng = -3350.1970 KinEng = 644.9031 Temp = 298.8282 +PotEng = -3995.1001 E_bond = 0.2619 E_angle = 1.7342 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6592 +E_coul = 25291.9437 E_long = -30015.6990 Press = -603.0925 +Volume = 10883.9729 SHAKE stats (type/ave/delta) on step 90000 - 2 0.956985 1.09039e-05 - 2 104.52 0.000700237 ----------------- Step 90000 ----- CPU = 635.0742 (sec) ---------------- -TotEng = -3272.0785 KinEng = 654.4513 Temp = 303.2526 -PotEng = -3926.5298 E_bond = 0.3010 E_angle = 0.7387 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.3088 -E_coul = 25371.1076 E_long = -30014.9859 Press = -298.9365 -Volume = 11026.8870 + 2 0.957015 9.01738e-06 + 2 104.52 0.000584204 +---------------- Step 90000 ----- CPU = 825.4639 (sec) ---------------- +TotEng = -3250.1864 KinEng = 667.9152 Temp = 309.4913 +PotEng = -3918.1017 E_bond = 0.6827 E_angle = 1.8989 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.9144 +E_coul = 25359.0232 E_long = -30013.6208 Press = -22.5886 +Volume = 10875.0529 SHAKE stats (type/ave/delta) on step 95000 - 2 0.957021 5.20533e-06 - 2 104.52 0.000467483 ----------------- Step 95000 ----- CPU = 670.6975 (sec) ---------------- -TotEng = -3316.3547 KinEng = 642.7476 Temp = 297.8294 -PotEng = -3959.1023 E_bond = 0.1090 E_angle = 1.2767 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.6015 -E_coul = 25302.6967 E_long = -30015.7863 Press = -48.1992 -Volume = 11138.7042 + 2 0.956966 4.45216e-06 + 2 104.52 0.000468467 +---------------- Step 95000 ----- CPU = 871.9788 (sec) ---------------- +TotEng = -3226.5749 KinEng = 686.4924 Temp = 318.0994 +PotEng = -3913.0673 E_bond = 0.4594 E_angle = 2.3576 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.7521 +E_coul = 25394.0058 E_long = -30017.6422 Press = -590.0308 +Volume = 11164.9080 SHAKE stats (type/ave/delta) on step 100000 - 2 0.957049 6.21884e-06 - 2 104.52 0.000391837 ----------------- Step 100000 ----- CPU = 706.7933 (sec) ---------------- -TotEng = -3287.6838 KinEng = 642.8174 Temp = 297.8618 -PotEng = -3930.5012 E_bond = 0.0314 E_angle = 0.7328 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.9754 -E_coul = 25356.4586 E_long = -30017.6994 Press = 98.4266 -Volume = 10945.9705 + 2 0.956965 3.84316e-06 + 2 104.52 0.000419589 +---------------- Step 100000 ----- CPU = 917.8287 (sec) ---------------- +TotEng = -3299.4886 KinEng = 661.1259 Temp = 306.3454 +PotEng = -3960.6145 E_bond = 0.2970 E_angle = 0.7014 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.5829 +E_coul = 25335.0081 E_long = -30014.2040 Press = -590.0463 +Volume = 10966.0304 SHAKE stats (type/ave/delta) on step 105000 - 2 0.956983 6.50003e-06 - 2 104.52 0.000460308 ----------------- Step 105000 ----- CPU = 742.9946 (sec) ---------------- -TotEng = -3265.7663 KinEng = 656.8284 Temp = 304.3540 -PotEng = -3922.5947 E_bond = 0.1619 E_angle = 2.4248 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.0974 -E_coul = 25367.5101 E_long = -30012.7887 Press = -132.4058 -Volume = 11048.5441 + 2 0.957028 7.13879e-06 + 2 104.52 0.000586686 +---------------- Step 105000 ----- CPU = 962.8296 (sec) ---------------- +TotEng = -3289.9948 KinEng = 651.9836 Temp = 302.1091 +PotEng = -3941.9784 E_bond = 0.2471 E_angle = 1.3715 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.8860 +E_coul = 25369.5967 E_long = -30014.0797 Press = -995.6877 +Volume = 11013.3668 SHAKE stats (type/ave/delta) on step 110000 - 2 0.957015 5.34272e-06 - 2 104.52 0.000388389 ----------------- Step 110000 ----- CPU = 778.2267 (sec) ---------------- -TotEng = -3300.5217 KinEng = 634.0027 Temp = 293.7773 -PotEng = -3934.5244 E_bond = 1.1968 E_angle = 2.2535 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3522 -E_coul = 25315.6083 E_long = -30014.9352 Press = 172.9116 -Volume = 11144.5741 + 2 0.956939 1.04553e-05 + 2 104.52 0.000977278 +---------------- Step 110000 ----- CPU = 1008.9450 (sec) ---------------- +TotEng = -3276.5970 KinEng = 618.5929 Temp = 286.6369 +PotEng = -3895.1899 E_bond = 0.5222 E_angle = 1.5001 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 669.2747 +E_coul = 25446.0002 E_long = -30012.4870 Press = -1065.9462 +Volume = 10924.4868 SHAKE stats (type/ave/delta) on step 115000 - 2 0.956972 7.40784e-06 - 2 104.52 0.000621655 ----------------- Step 115000 ----- CPU = 813.8283 (sec) ---------------- -TotEng = -3377.3421 KinEng = 632.8593 Temp = 293.2475 -PotEng = -4010.2014 E_bond = 0.1255 E_angle = 1.9448 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 819.4285 -E_coul = 25181.4077 E_long = -30013.1079 Press = 915.6223 -Volume = 10850.1741 + 2 0.957031 6.35306e-06 + 2 104.52 0.000479819 +---------------- Step 115000 ----- CPU = 1055.6698 (sec) ---------------- +TotEng = -3248.7233 KinEng = 697.8955 Temp = 323.3833 +PotEng = -3946.6188 E_bond = 0.3911 E_angle = 1.4356 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6401 +E_coul = 25354.7831 E_long = -30015.8687 Press = -529.9856 +Volume = 10997.6645 SHAKE stats (type/ave/delta) on step 120000 - 2 0.95708 8.53639e-06 - 2 104.52 0.000908162 ----------------- Step 120000 ----- CPU = 849.4162 (sec) ---------------- -TotEng = -3318.8403 KinEng = 645.3431 Temp = 299.0321 -PotEng = -3964.1834 E_bond = 1.2281 E_angle = 1.0882 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.0178 -E_coul = 25270.1264 E_long = -30016.6440 Press = 575.9664 -Volume = 10861.2764 + 2 0.957048 9.35823e-06 + 2 104.52 0.000786696 +---------------- Step 120000 ----- CPU = 1101.3677 (sec) ---------------- +TotEng = -3261.9928 KinEng = 660.3334 Temp = 305.9781 +PotEng = -3922.3262 E_bond = 0.2038 E_angle = 3.0592 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.5641 +E_coul = 25346.7929 E_long = -30013.9463 Press = 366.9393 +Volume = 10792.0763 SHAKE stats (type/ave/delta) on step 125000 - 2 0.956997 7.85869e-06 - 2 104.52 0.000428012 ----------------- Step 125000 ----- CPU = 884.6548 (sec) ---------------- -TotEng = -3369.1174 KinEng = 634.5236 Temp = 294.0187 -PotEng = -4003.6410 E_bond = 0.3523 E_angle = 1.0441 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.9079 -E_coul = 25233.9892 E_long = -30011.9345 Press = 440.1733 -Volume = 10747.6562 + 2 0.95703 7.14548e-06 + 2 104.52 0.00059386 +---------------- Step 125000 ----- CPU = 1147.2581 (sec) ---------------- +TotEng = -3210.8530 KinEng = 637.6372 Temp = 295.4614 +PotEng = -3848.4902 E_bond = 0.2314 E_angle = 0.9520 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.7914 +E_coul = 25481.9392 E_long = -30015.4041 Press = -753.9689 +Volume = 11195.2292 SHAKE stats (type/ave/delta) on step 130000 - 2 0.956962 1.47689e-05 - 2 104.52 0.00107839 ----------------- Step 130000 ----- CPU = 920.8110 (sec) ---------------- -TotEng = -3270.2202 KinEng = 636.2568 Temp = 294.8218 -PotEng = -3906.4770 E_bond = 0.1685 E_angle = 0.8491 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.9679 -E_coul = 25367.5245 E_long = -30016.9871 Press = 373.3991 -Volume = 10921.8057 + 2 0.956987 9.4431e-06 + 2 104.52 0.00107295 +---------------- Step 130000 ----- CPU = 1194.3133 (sec) ---------------- +TotEng = -3237.1189 KinEng = 656.3368 Temp = 304.1262 +PotEng = -3893.4557 E_bond = 0.2412 E_angle = 1.0955 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 658.1563 +E_coul = 25458.0023 E_long = -30010.9510 Press = -1170.2654 +Volume = 11004.7570 SHAKE stats (type/ave/delta) on step 135000 - 2 0.956982 1.29356e-05 - 2 104.52 0.000645994 ----------------- Step 135000 ----- CPU = 955.6721 (sec) ---------------- -TotEng = -3295.6630 KinEng = 637.2490 Temp = 295.2815 -PotEng = -3932.9120 E_bond = 0.1253 E_angle = 2.0641 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.9900 -E_coul = 25362.4641 E_long = -30014.5555 Press = -277.0959 -Volume = 10890.8155 + 2 0.95709 1.22165e-05 + 2 104.52 0.000883651 +---------------- Step 135000 ----- CPU = 1240.1596 (sec) ---------------- +TotEng = -3336.2683 KinEng = 658.5569 Temp = 305.1549 +PotEng = -3994.8251 E_bond = 0.3943 E_angle = 2.3077 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.5759 +E_coul = 25258.9883 E_long = -30014.0914 Press = -110.7044 +Volume = 10907.1110 SHAKE stats (type/ave/delta) on step 140000 - 2 0.95702 5.67939e-06 - 2 104.52 0.000421875 ----------------- Step 140000 ----- CPU = 990.6725 (sec) ---------------- -TotEng = -3242.2456 KinEng = 665.4806 Temp = 308.3632 -PotEng = -3907.7263 E_bond = 0.0346 E_angle = 1.0790 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.8019 -E_coul = 25314.9154 E_long = -30016.5573 Press = 1467.1199 -Volume = 10976.0762 + 2 0.956975 4.83107e-06 + 2 104.52 0.000488248 +---------------- Step 140000 ----- CPU = 1285.8600 (sec) ---------------- +TotEng = -3235.3660 KinEng = 691.1155 Temp = 320.2416 +PotEng = -3926.4815 E_bond = 0.2526 E_angle = 1.8747 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.5012 +E_coul = 25263.9340 E_long = -30013.0441 Press = 1745.9023 +Volume = 10890.7152 SHAKE stats (type/ave/delta) on step 145000 - 2 0.957005 5.41232e-06 - 2 104.52 0.000656356 ----------------- Step 145000 ----- CPU = 1027.2839 (sec) ---------------- -TotEng = -3308.6030 KinEng = 628.0534 Temp = 291.0206 -PotEng = -3936.6564 E_bond = 0.0604 E_angle = 3.4892 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.1069 -E_coul = 25323.1733 E_long = -30017.4863 Press = 489.2142 -Volume = 10767.7390 + 2 0.957001 5.22341e-06 + 2 104.52 0.000565075 +---------------- Step 145000 ----- CPU = 1331.0999 (sec) ---------------- +TotEng = -3231.9934 KinEng = 698.3624 Temp = 323.5996 +PotEng = -3930.3558 E_bond = 0.1289 E_angle = 1.0878 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9974 +E_coul = 25335.5893 E_long = -30014.1591 Press = 217.9036 +Volume = 10984.8547 SHAKE stats (type/ave/delta) on step 150000 - 2 0.957019 6.337e-06 - 2 104.52 0.000779717 ----------------- Step 150000 ----- CPU = 1062.7448 (sec) ---------------- -TotEng = -3328.8040 KinEng = 641.5697 Temp = 297.2836 -PotEng = -3970.3736 E_bond = 0.0949 E_angle = 2.3048 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.0890 -E_coul = 25279.5789 E_long = -30017.4412 Press = 259.6486 -Volume = 10896.9100 + 2 0.95702 9.01208e-06 + 2 104.52 0.000792029 +---------------- Step 150000 ----- CPU = 1377.1755 (sec) ---------------- +TotEng = -3284.2033 KinEng = 640.6539 Temp = 296.8593 +PotEng = -3924.8572 E_bond = 0.6905 E_angle = 1.6019 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3551 +E_coul = 25366.9114 E_long = -30013.4161 Press = -634.8505 +Volume = 11002.5408 SHAKE stats (type/ave/delta) on step 155000 - 2 0.956956 7.66661e-06 - 2 104.52 0.000628036 ----------------- Step 155000 ----- CPU = 1097.6469 (sec) ---------------- -TotEng = -3257.8907 KinEng = 667.7115 Temp = 309.3969 -PotEng = -3925.6022 E_bond = 0.0495 E_angle = 1.8602 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.0619 -E_coul = 25361.2808 E_long = -30014.8544 Press = -64.2985 -Volume = 10942.5976 + 2 0.956992 4.88837e-06 + 2 104.52 0.000498395 +---------------- Step 155000 ----- CPU = 1424.1113 (sec) ---------------- +TotEng = -3285.0607 KinEng = 645.7119 Temp = 299.2030 +PotEng = -3930.7726 E_bond = 0.3269 E_angle = 0.8991 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.0374 +E_coul = 25364.1352 E_long = -30013.1713 Press = -319.9065 +Volume = 11022.1151 SHAKE stats (type/ave/delta) on step 160000 - 2 0.956978 5.02647e-06 - 2 104.52 0.000420771 ----------------- Step 160000 ----- CPU = 1132.8401 (sec) ---------------- -TotEng = -3299.9008 KinEng = 661.2584 Temp = 306.4068 -PotEng = -3961.1592 E_bond = 0.2951 E_angle = 2.2763 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9766 -E_coul = 25313.3798 E_long = -30016.0869 Press = -679.6140 -Volume = 11133.1350 + 2 0.957014 4.36225e-06 + 2 104.52 0.000430434 +---------------- Step 160000 ----- CPU = 1470.2902 (sec) ---------------- +TotEng = -3284.8686 KinEng = 669.9561 Temp = 310.4370 +PotEng = -3954.8247 E_bond = 0.0605 E_angle = 1.0846 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.3307 +E_coul = 25322.8929 E_long = -30013.1935 Press = -177.1609 +Volume = 10939.6940 SHAKE stats (type/ave/delta) on step 165000 - 2 0.95702 8.53339e-06 - 2 104.52 0.00071382 ----------------- Step 165000 ----- CPU = 1169.3718 (sec) ---------------- -TotEng = -3356.7435 KinEng = 635.0370 Temp = 294.2565 -PotEng = -3991.7804 E_bond = 0.1010 E_angle = 1.6490 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.4994 -E_coul = 25241.6785 E_long = -30015.7084 Press = 413.5533 -Volume = 10916.6760 + 2 0.957006 9.67824e-06 + 2 104.52 0.000706776 +---------------- Step 165000 ----- CPU = 1516.3087 (sec) ---------------- +TotEng = -3255.4074 KinEng = 675.8542 Temp = 313.1700 +PotEng = -3931.2616 E_bond = 0.7014 E_angle = 0.7025 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.6234 +E_coul = 25358.6859 E_long = -30013.9748 Press = 352.9565 +Volume = 10747.7812 SHAKE stats (type/ave/delta) on step 170000 - 2 0.956983 8.47911e-06 - 2 104.52 0.000687827 ----------------- Step 170000 ----- CPU = 1204.3524 (sec) ---------------- -TotEng = -3303.0066 KinEng = 651.7339 Temp = 301.9934 -PotEng = -3954.7405 E_bond = 0.2832 E_angle = 1.9595 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5596 -E_coul = 25308.8340 E_long = -30019.3768 Press = 45.1602 -Volume = 11010.1763 + 2 0.956965 4.77626e-06 + 2 104.52 0.000401707 +---------------- Step 170000 ----- CPU = 1561.5630 (sec) ---------------- +TotEng = -3258.2644 KinEng = 651.7962 Temp = 302.0223 +PotEng = -3910.0606 E_bond = 0.2779 E_angle = 0.8190 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.7077 +E_coul = 25416.4394 E_long = -30014.3046 Press = -785.8779 +Volume = 10943.2420 SHAKE stats (type/ave/delta) on step 175000 - 2 0.957041 8.0816e-06 - 2 104.52 0.00073782 ----------------- Step 175000 ----- CPU = 1240.4033 (sec) ---------------- -TotEng = -3328.1277 KinEng = 644.2535 Temp = 298.5272 -PotEng = -3972.3812 E_bond = 0.8114 E_angle = 2.1331 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.1247 -E_coul = 25257.5092 E_long = -30016.9597 Press = 593.5895 -Volume = 10867.1608 + 2 0.957002 6.06603e-06 + 2 104.52 0.000487489 +---------------- Step 175000 ----- CPU = 1607.9035 (sec) ---------------- +TotEng = -3324.2215 KinEng = 622.2995 Temp = 288.3544 +PotEng = -3946.5210 E_bond = 0.0541 E_angle = 0.5692 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.3517 +E_coul = 25358.9376 E_long = -30016.4335 Press = -1174.3802 +Volume = 11130.0495 SHAKE stats (type/ave/delta) on step 180000 - 2 0.956971 6.01507e-06 - 2 104.52 0.000481586 ----------------- Step 180000 ----- CPU = 1275.4359 (sec) ---------------- -TotEng = -3266.9978 KinEng = 650.5932 Temp = 301.4649 -PotEng = -3917.5910 E_bond = 0.6986 E_angle = 0.8360 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.4166 -E_coul = 25378.6515 E_long = -30015.1937 Press = 393.0343 -Volume = 10551.2958 + 2 0.956991 5.44625e-06 + 2 104.52 0.000423557 +---------------- Step 180000 ----- CPU = 1654.3561 (sec) ---------------- +TotEng = -3279.6857 KinEng = 612.0161 Temp = 283.5894 +PotEng = -3891.7018 E_bond = 0.3323 E_angle = 1.2392 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.1119 +E_coul = 25443.6203 E_long = -30015.0055 Press = -862.1657 +Volume = 10980.6252 SHAKE stats (type/ave/delta) on step 185000 - 2 0.956927 5.55239e-06 - 2 104.52 0.000501055 ----------------- Step 185000 ----- CPU = 1310.9290 (sec) ---------------- -TotEng = -3295.3799 KinEng = 642.5523 Temp = 297.7389 -PotEng = -3937.9321 E_bond = 0.1945 E_angle = 0.8638 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.3910 -E_coul = 25315.9476 E_long = -30018.3290 Press = 604.0445 -Volume = 10862.6852 + 2 0.957017 9.48599e-06 + 2 104.52 0.000701994 +---------------- Step 185000 ----- CPU = 1701.2287 (sec) ---------------- +TotEng = -3308.2799 KinEng = 595.0199 Temp = 275.7139 +PotEng = -3903.2998 E_bond = 0.0753 E_angle = 0.6889 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2358 +E_coul = 25359.3732 E_long = -30013.6730 Press = 626.3829 +Volume = 10787.3922 SHAKE stats (type/ave/delta) on step 190000 - 2 0.957007 4.34816e-06 - 2 104.52 0.000412193 ----------------- Step 190000 ----- CPU = 1346.4650 (sec) ---------------- -TotEng = -3328.0436 KinEng = 627.7979 Temp = 290.9022 -PotEng = -3955.8415 E_bond = 0.0127 E_angle = 0.8741 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.7361 -E_coul = 25373.9612 E_long = -30014.4256 Press = -1429.6623 -Volume = 10858.2114 + 2 0.956959 7.6424e-06 + 2 104.52 0.000681996 +---------------- Step 190000 ----- CPU = 1747.5383 (sec) ---------------- +TotEng = -3264.3621 KinEng = 639.0031 Temp = 296.0944 +PotEng = -3903.3653 E_bond = 0.3424 E_angle = 0.7981 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.5881 +E_coul = 25413.3057 E_long = -30014.3996 Press = -1002.1916 +Volume = 11292.6496 SHAKE stats (type/ave/delta) on step 195000 - 2 0.957018 6.16031e-06 - 2 104.52 0.000446439 ----------------- Step 195000 ----- CPU = 1382.0136 (sec) ---------------- -TotEng = -3291.0901 KinEng = 676.1613 Temp = 313.3123 -PotEng = -3967.2513 E_bond = 0.0646 E_angle = 0.3474 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6364 -E_coul = 25290.9563 E_long = -30016.2560 Press = 174.6383 -Volume = 10832.5321 + 2 0.956987 8.1644e-06 + 2 104.52 0.000452502 +---------------- Step 195000 ----- CPU = 1793.2064 (sec) ---------------- +TotEng = -3354.7260 KinEng = 612.9352 Temp = 284.0153 +PotEng = -3967.6612 E_bond = 0.1625 E_angle = 0.9645 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.8442 +E_coul = 25345.5221 E_long = -30014.1546 Press = -973.5914 +Volume = 10844.9906 SHAKE stats (type/ave/delta) on step 200000 - 2 0.956984 9.80354e-06 - 2 104.52 0.000676548 ----------------- Step 200000 ----- CPU = 1417.8660 (sec) ---------------- -TotEng = -3306.5756 KinEng = 665.1536 Temp = 308.2117 -PotEng = -3971.7293 E_bond = 0.0116 E_angle = 0.6262 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.6659 -E_coul = 25291.9318 E_long = -30015.9648 Press = -143.2013 -Volume = 11076.2383 + 2 0.957033 5.12299e-06 + 2 104.52 0.000421499 +---------------- Step 200000 ----- CPU = 1839.0222 (sec) ---------------- +TotEng = -3281.1087 KinEng = 623.0758 Temp = 288.7141 +PotEng = -3904.1845 E_bond = 0.0715 E_angle = 1.0939 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.0582 +E_coul = 25408.0308 E_long = -30011.4389 Press = -776.5805 +Volume = 11038.7545 SHAKE stats (type/ave/delta) on step 205000 - 2 0.956998 4.87739e-06 - 2 104.52 0.000453763 ----------------- Step 205000 ----- CPU = 1453.3047 (sec) ---------------- -TotEng = -3286.9331 KinEng = 655.0435 Temp = 303.5269 -PotEng = -3941.9765 E_bond = 0.0181 E_angle = 0.7340 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1092 -E_coul = 25340.4826 E_long = -30011.3203 Press = 43.7754 -Volume = 10750.0464 + 2 0.956978 4.55978e-06 + 2 104.52 0.000385713 +---------------- Step 205000 ----- CPU = 1885.3538 (sec) ---------------- +TotEng = -3246.6011 KinEng = 653.5378 Temp = 302.8293 +PotEng = -3900.1389 E_bond = 0.1694 E_angle = 0.3307 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.5200 +E_coul = 25418.0968 E_long = -30016.2558 Press = -887.2637 +Volume = 11157.0520 SHAKE stats (type/ave/delta) on step 210000 - 2 0.956995 6.17744e-06 - 2 104.52 0.000368971 ----------------- Step 210000 ----- CPU = 1488.2112 (sec) ---------------- -TotEng = -3308.6248 KinEng = 605.2526 Temp = 280.4554 -PotEng = -3913.8773 E_bond = 0.2568 E_angle = 0.7976 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 651.4060 -E_coul = 25450.0475 E_long = -30016.3853 Press = -1755.9884 -Volume = 11030.1159 + 2 0.956977 8.03622e-06 + 2 104.52 0.000924772 +---------------- Step 210000 ----- CPU = 1932.1321 (sec) ---------------- +TotEng = -3281.4669 KinEng = 656.1145 Temp = 304.0232 +PotEng = -3937.5814 E_bond = 0.0614 E_angle = 0.8318 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.7740 +E_coul = 25361.3307 E_long = -30017.5793 Press = -207.5765 +Volume = 10847.7256 SHAKE stats (type/ave/delta) on step 215000 - 2 0.956965 9.5115e-06 - 2 104.52 0.000752626 ----------------- Step 215000 ----- CPU = 1524.2098 (sec) ---------------- -TotEng = -3217.6058 KinEng = 680.6052 Temp = 315.3715 -PotEng = -3898.2111 E_bond = 0.1573 E_angle = 1.1605 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3949 -E_coul = 25371.6057 E_long = -30015.5295 Press = 317.7564 -Volume = 11042.1637 + 2 0.956961 7.12639e-06 + 2 104.52 0.000831357 +---------------- Step 215000 ----- CPU = 1978.2927 (sec) ---------------- +TotEng = -3274.7630 KinEng = 668.5510 Temp = 309.7859 +PotEng = -3943.3140 E_bond = 0.0993 E_angle = 0.7566 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.4783 +E_coul = 25360.1714 E_long = -30015.8195 Press = -695.5255 +Volume = 11073.6289 SHAKE stats (type/ave/delta) on step 220000 - 2 0.956959 4.64464e-06 - 2 104.52 0.000403395 ----------------- Step 220000 ----- CPU = 1559.6204 (sec) ---------------- -TotEng = -3276.2119 KinEng = 634.8841 Temp = 294.1857 -PotEng = -3911.0960 E_bond = 0.3911 E_angle = 1.1077 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.6338 -E_coul = 25421.2680 E_long = -30016.4966 Press = -744.1995 -Volume = 10807.5658 + 2 0.956965 6.03075e-06 + 2 104.52 0.000521382 +---------------- Step 220000 ----- CPU = 2024.2877 (sec) ---------------- +TotEng = -3306.4196 KinEng = 630.5215 Temp = 292.1642 +PotEng = -3936.9411 E_bond = 0.0255 E_angle = 0.8214 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.3053 +E_coul = 25378.5302 E_long = -30015.6236 Press = -520.5682 +Volume = 10764.0966 SHAKE stats (type/ave/delta) on step 225000 - 2 0.957039 4.95019e-06 - 2 104.52 0.000462171 ----------------- Step 225000 ----- CPU = 1594.0402 (sec) ---------------- -TotEng = -3312.3561 KinEng = 630.7460 Temp = 292.2682 -PotEng = -3943.1021 E_bond = 0.0554 E_angle = 1.2107 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.1155 -E_coul = 25368.0828 E_long = -30015.5665 Press = -1003.4435 -Volume = 11064.3044 + 2 0.957029 7.01426e-06 + 2 104.52 0.000511497 +---------------- Step 225000 ----- CPU = 2070.3525 (sec) ---------------- +TotEng = -3278.6329 KinEng = 639.6705 Temp = 296.4036 +PotEng = -3918.3035 E_bond = 0.0866 E_angle = 1.1566 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0165 +E_coul = 25347.6505 E_long = -30012.2136 Press = 148.7011 +Volume = 11048.8413 SHAKE stats (type/ave/delta) on step 230000 - 2 0.956965 5.57468e-06 - 2 104.52 0.000470281 ----------------- Step 230000 ----- CPU = 1628.5597 (sec) ---------------- -TotEng = -3299.8556 KinEng = 663.0156 Temp = 307.2210 -PotEng = -3962.8712 E_bond = 0.0489 E_angle = 0.9690 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.5858 -E_coul = 25353.9259 E_long = -30017.4008 Press = -1089.7603 -Volume = 11037.6013 + 2 0.957002 5.67262e-06 + 2 104.52 0.000425866 +---------------- Step 230000 ----- CPU = 2115.5771 (sec) ---------------- +TotEng = -3308.3905 KinEng = 656.9594 Temp = 304.4147 +PotEng = -3965.3499 E_bond = 0.1041 E_angle = 0.7477 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.8971 +E_coul = 25257.7179 E_long = -30018.8167 Press = 1053.1112 +Volume = 11021.7748 SHAKE stats (type/ave/delta) on step 235000 - 2 0.957072 4.35942e-06 - 2 104.52 0.000363771 ----------------- Step 235000 ----- CPU = 1664.3185 (sec) ---------------- -TotEng = -3276.3344 KinEng = 646.8033 Temp = 299.7087 -PotEng = -3923.1378 E_bond = 0.5091 E_angle = 0.8708 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.3578 -E_coul = 25346.2405 E_long = -30013.1160 Press = -428.6228 -Volume = 11205.2117 + 2 0.956992 8.51553e-06 + 2 104.52 0.000522681 +---------------- Step 235000 ----- CPU = 2161.4082 (sec) ---------------- +TotEng = -3322.2716 KinEng = 637.1935 Temp = 295.2558 +PotEng = -3959.4651 E_bond = 0.0684 E_angle = 0.5009 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.1126 +E_coul = 25287.7069 E_long = -30015.8540 Press = 715.3348 +Volume = 10905.8659 SHAKE stats (type/ave/delta) on step 240000 - 2 0.957021 1.79745e-05 - 2 104.52 0.00137981 ----------------- Step 240000 ----- CPU = 1699.5062 (sec) ---------------- -TotEng = -3259.1012 KinEng = 629.0270 Temp = 291.4717 -PotEng = -3888.1282 E_bond = 1.2064 E_angle = 1.3018 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.8631 -E_coul = 25398.9276 E_long = -30018.4271 Press = 702.9426 -Volume = 10798.9411 + 2 0.956997 5.34547e-06 + 2 104.52 0.000507774 +---------------- Step 240000 ----- CPU = 2206.5145 (sec) ---------------- +TotEng = -3322.1988 KinEng = 680.2343 Temp = 315.1996 +PotEng = -4002.4330 E_bond = 0.1115 E_angle = 1.4446 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.1362 +E_coul = 25270.8471 E_long = -30015.9723 Press = -480.3050 +Volume = 10834.3737 SHAKE stats (type/ave/delta) on step 245000 - 2 0.956993 4.84234e-06 - 2 104.52 0.000408242 ----------------- Step 245000 ----- CPU = 1734.6772 (sec) ---------------- -TotEng = -3272.8561 KinEng = 655.3895 Temp = 303.6873 -PotEng = -3928.2456 E_bond = 0.1025 E_angle = 2.3063 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4398 -E_coul = 25331.0106 E_long = -30013.1047 Press = 458.8298 -Volume = 10923.8697 + 2 0.957023 7.16271e-06 + 2 104.52 0.000613841 +---------------- Step 245000 ----- CPU = 2253.1810 (sec) ---------------- +TotEng = -3216.6028 KinEng = 660.4428 Temp = 306.0288 +PotEng = -3877.0455 E_bond = 0.3660 E_angle = 1.1907 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.8242 +E_coul = 25439.8159 E_long = -30014.2423 Press = -192.2300 +Volume = 10954.1892 SHAKE stats (type/ave/delta) on step 250000 - 2 0.957036 7.43246e-06 - 2 104.52 0.000699317 ----------------- Step 250000 ----- CPU = 1770.5658 (sec) ---------------- -TotEng = -3345.6791 KinEng = 634.5097 Temp = 294.0123 -PotEng = -3980.1888 E_bond = 3.0173 E_angle = 0.8906 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.6682 -E_coul = 25293.0290 E_long = -30015.7939 Press = -99.6022 -Volume = 10884.7897 -Loop time of 1770.57 on 8 procs for 250000 steps with 1085 atoms + 2 0.956956 1.56888e-05 + 2 104.52 0.00115842 +---------------- Step 250000 ----- CPU = 2299.2720 (sec) ---------------- +TotEng = -3317.8720 KinEng = 637.0838 Temp = 295.2050 +PotEng = -3954.9558 E_bond = 0.0376 E_angle = 0.9403 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.4157 +E_coul = 25346.8154 E_long = -30016.1649 Press = -587.3899 +Volume = 10951.7519 +Loop time of 2299.27 on 6 procs for 250000 steps with 1085 atoms -Pair time (%) = 1260.21 (71.1753) -Bond time (%) = 0.164648 (0.00929919) -Kspce time (%) = 275.862 (15.5804) -Neigh time (%) = 46.855 (2.64633) -Comm time (%) = 64.2984 (3.63152) -Outpt time (%) = 0.00271428 (0.0001533) -Other time (%) = 123.178 (6.95696) +Pair time (%) = 1705.6 (74.1802) +Bond time (%) = 0.273887 (0.0119119) +Kspce time (%) = 266.582 (11.5942) +Neigh time (%) = 66.0966 (2.87467) +Comm time (%) = 91.7757 (3.99151) +Outpt time (%) = 0.00291359 (0.000126718) +Other time (%) = 168.937 (7.34742) -FFT time (% of Kspce) = 31.8628 (11.5503) -FFT Gflps 3d (1d only) = 4.30266 35.2873 +Nlocal: 180.833 ave 190 max 172 min +Histogram: 1 0 1 1 0 0 1 1 0 1 +Nghost: 5066.83 ave 5116 max 5044 min +Histogram: 2 0 3 0 0 0 0 0 0 1 +Neighs: 68886.7 ave 71528 max 66314 min +Histogram: 2 0 0 1 0 0 1 0 1 1 -Nlocal: 135.625 ave 146 max 127 min -Histogram: 1 0 1 2 1 1 0 1 0 1 -Nghost: 4335.25 ave 4378 max 4295 min -Histogram: 2 0 1 0 1 1 0 2 0 1 -Neighs: 52038.6 ave 60233 max 45497 min -Histogram: 2 0 1 2 0 0 0 1 1 1 - -Total # of neighbors = 416309 -Ave neighs/atom = 383.695 +Total # of neighbors = 413320 +Ave neighs/atom = 380.94 Ave special neighs/atom = 2.00922 -Neighbor list builds = 19924 -Dangerous builds = 2441 +Neighbor list builds = 19934 +Dangerous builds = 2476 reset_timestep 0 variable lambda equal ramp(0.0,1.0) -fix fADAPT all adapt 125000 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_lambda after yes +fix fADAPT all adapt/fep 125000 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_lambda after yes variable dlambda equal 0.05 @@ -597,4560 +600,4557 @@ dump_modify dCONF element C H O H run ${nsteps} run 2500000 PPPM initialization ... - G vector (1/distance) = 0.285891 + G vector (1/distance) = 0.28573 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.014453 - estimated relative force accuracy = 4.35247e-05 + estimated absolute RMS force accuracy = 0.0145422 + estimated relative force accuracy = 4.37936e-05 using double precision FFTs - 3d grid and FFT values/proc = 2744 512 + 3d grid and FFT values/proc = 3696 675 FEP settings ... temperature = 300.000000 tail no lj/cut/tip4p/long/soft lambda 1-2 3-4 SHAKE stats (type/ave/delta) on step 0 - 2 0.957036 7.43246e-06 - 2 104.52 0.000699317 -Memory usage per processor = 7.76436 Mbytes + 2 0.956956 1.56888e-05 + 2 104.52 0.00115842 +Memory usage per processor = 7.2998 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -3345.5968 KinEng = 634.5097 Temp = 294.0123 -PotEng = -3980.1066 E_bond = 3.0173 E_angle = 0.8906 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.6682 -E_coul = 27032.2818 E_long = -31754.9645 Press = -99.4004 -Volume = 10884.7897 +TotEng = -3317.7893 KinEng = 637.0838 Temp = 295.2050 +PotEng = -3954.8731 E_bond = 0.0376 E_angle = 0.9403 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.4157 +E_coul = 27068.4151 E_long = -31737.6818 Press = -586.0302 +Volume = 10951.7519 SHAKE stats (type/ave/delta) on step 5000 - 2 0.957035 1.06351e-05 - 2 104.52 0.00110046 ----------------- Step 5000 ----- CPU = 35.1559 (sec) ---------------- -TotEng = -3373.4275 KinEng = 655.2010 Temp = 303.5999 -PotEng = -4028.6286 E_bond = 0.4478 E_angle = 3.3169 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.0701 -E_coul = 26946.6793 E_long = -31757.1427 Press = 607.1653 -Volume = 10519.8141 + 2 0.957022 5.18487e-06 + 2 104.52 0.000397825 +---------------- Step 5000 ----- CPU = 45.8029 (sec) ---------------- +TotEng = -3210.1147 KinEng = 657.0809 Temp = 304.4710 +PotEng = -3867.1955 E_bond = 0.0625 E_angle = 1.1704 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.6302 +E_coul = 27096.0003 E_long = -31735.0590 Press = 1070.3816 +Volume = 11132.4310 SHAKE stats (type/ave/delta) on step 10000 - 2 0.956959 6.41312e-06 - 2 104.52 0.000391357 ----------------- Step 10000 ----- CPU = 71.1188 (sec) ---------------- -TotEng = -3342.8342 KinEng = 630.1650 Temp = 291.9990 -PotEng = -3972.9992 E_bond = 0.2626 E_angle = 1.4918 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.9109 -E_coul = 27025.9028 E_long = -31756.5673 Press = -54.6542 -Volume = 11089.6701 + 2 0.957017 4.53181e-06 + 2 104.52 0.000404742 +---------------- Step 10000 ----- CPU = 91.8943 (sec) ---------------- +TotEng = -3279.5294 KinEng = 643.3725 Temp = 298.1190 +PotEng = -3922.9019 E_bond = 0.1620 E_angle = 1.3446 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3192 +E_coul = 27058.1261 E_long = -31736.8538 Press = 654.9338 +Volume = 10973.0228 SHAKE stats (type/ave/delta) on step 15000 - 2 0.957037 1.03248e-05 - 2 104.52 0.000597708 ----------------- Step 15000 ----- CPU = 105.7705 (sec) ---------------- -TotEng = -3313.6670 KinEng = 619.7544 Temp = 287.1751 -PotEng = -3933.4214 E_bond = 0.0427 E_angle = 1.1115 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3008 -E_coul = 27085.4484 E_long = -31756.3248 Press = -346.0555 -Volume = 11097.9361 + 2 0.957008 6.0649e-06 + 2 104.52 0.000424725 +---------------- Step 15000 ----- CPU = 137.8261 (sec) ---------------- +TotEng = -3239.0235 KinEng = 653.4613 Temp = 302.7938 +PotEng = -3892.4848 E_bond = 0.2169 E_angle = 1.3733 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.0443 +E_coul = 27103.0568 E_long = -31739.1761 Press = 577.7604 +Volume = 10892.4178 SHAKE stats (type/ave/delta) on step 20000 - 2 0.956964 1.11917e-05 - 2 104.52 0.000982033 ----------------- Step 20000 ----- CPU = 141.1655 (sec) ---------------- -TotEng = -3375.7199 KinEng = 639.5846 Temp = 296.3638 -PotEng = -4015.3045 E_bond = 0.5330 E_angle = 0.6737 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.7771 -E_coul = 26943.7643 E_long = -31755.0526 Press = 653.7652 -Volume = 10741.0465 + 2 0.956991 8.34477e-06 + 2 104.52 0.000670139 +---------------- Step 20000 ----- CPU = 183.6646 (sec) ---------------- +TotEng = -3345.5191 KinEng = 629.9077 Temp = 291.8798 +PotEng = -3975.4268 E_bond = 0.0933 E_angle = 2.5915 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 856.7924 +E_coul = 26904.1424 E_long = -31739.0464 Press = 2100.3988 +Volume = 10886.1187 SHAKE stats (type/ave/delta) on step 25000 - 2 0.957027 7.52904e-06 - 2 104.52 0.00070436 ----------------- Step 25000 ----- CPU = 176.8494 (sec) ---------------- -TotEng = -3335.8982 KinEng = 638.2406 Temp = 295.7410 -PotEng = -3974.1387 E_bond = 0.1049 E_angle = 1.2994 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.8334 -E_coul = 27056.4116 E_long = -31755.7881 Press = -508.2948 -Volume = 10935.7210 + 2 0.957021 4.23416e-06 + 2 104.52 0.000422409 +---------------- Step 25000 ----- CPU = 229.8620 (sec) ---------------- +TotEng = -3306.8400 KinEng = 650.5061 Temp = 301.4245 +PotEng = -3957.3461 E_bond = 0.1685 E_angle = 1.1100 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.8771 +E_coul = 26996.1358 E_long = -31735.6375 Press = 1059.3837 +Volume = 10767.7219 SHAKE stats (type/ave/delta) on step 30000 - 2 0.956953 1.04379e-05 - 2 104.52 0.00080146 ----------------- Step 30000 ----- CPU = 214.5402 (sec) ---------------- -TotEng = -3257.5219 KinEng = 672.5896 Temp = 311.6573 -PotEng = -3930.1115 E_bond = 0.2243 E_angle = 1.2136 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.4041 -E_coul = 27057.3338 E_long = -31755.2873 Press = 324.9498 -Volume = 11066.3228 + 2 0.957031 6.53054e-06 + 2 104.52 0.000717541 +---------------- Step 30000 ----- CPU = 278.5219 (sec) ---------------- +TotEng = -3235.6639 KinEng = 690.8332 Temp = 320.1108 +PotEng = -3926.4971 E_bond = 0.2780 E_angle = 1.7477 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3939 +E_coul = 27080.1784 E_long = -31735.0950 Press = -361.9679 +Volume = 11132.1699 SHAKE stats (type/ave/delta) on step 35000 - 2 0.957016 5.20126e-06 - 2 104.52 0.000479532 ----------------- Step 35000 ----- CPU = 250.8970 (sec) ---------------- -TotEng = -3207.3771 KinEng = 682.1105 Temp = 316.0690 -PotEng = -3889.4876 E_bond = 0.1290 E_angle = 2.0899 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.0853 -E_coul = 27181.3415 E_long = -31755.1333 Press = -725.8747 -Volume = 10998.3317 + 2 0.956977 6.73399e-06 + 2 104.52 0.000555424 +---------------- Step 35000 ----- CPU = 327.5849 (sec) ---------------- +TotEng = -3271.9853 KinEng = 644.1546 Temp = 298.4814 +PotEng = -3916.1398 E_bond = 0.2605 E_angle = 1.3362 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3578 +E_coul = 27089.0814 E_long = -31738.1758 Press = 155.4860 +Volume = 10834.2100 SHAKE stats (type/ave/delta) on step 40000 - 2 0.956974 5.49337e-06 - 2 104.52 0.000473278 ----------------- Step 40000 ----- CPU = 287.6608 (sec) ---------------- -TotEng = -3289.1783 KinEng = 662.6674 Temp = 307.0596 -PotEng = -3951.8456 E_bond = 0.6738 E_angle = 3.5457 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.3900 -E_coul = 27061.6039 E_long = -31755.0591 Press = -74.1515 -Volume = 10977.8622 + 2 0.957033 1.10618e-05 + 2 104.52 0.000971595 +---------------- Step 40000 ----- CPU = 376.1343 (sec) ---------------- +TotEng = -3276.8256 KinEng = 641.3795 Temp = 297.1955 +PotEng = -3918.2052 E_bond = 0.4366 E_angle = 1.2559 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.8583 +E_coul = 27094.7897 E_long = -31738.5456 Press = -333.6602 +Volume = 11165.6815 SHAKE stats (type/ave/delta) on step 45000 - 2 0.956998 9.60295e-06 - 2 104.52 0.00132903 ----------------- Step 45000 ----- CPU = 324.9974 (sec) ---------------- -TotEng = -3311.0184 KinEng = 663.6963 Temp = 307.5364 -PotEng = -3974.7147 E_bond = 2.1927 E_angle = 1.4684 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5145 -E_coul = 27018.4692 E_long = -31756.3596 Press = 52.4469 -Volume = 11076.7143 + 2 0.956991 7.27808e-06 + 2 104.52 0.000462359 +---------------- Step 45000 ----- CPU = 423.0380 (sec) ---------------- +TotEng = -3305.4768 KinEng = 633.2454 Temp = 293.4264 +PotEng = -3938.7223 E_bond = 0.0892 E_angle = 0.3176 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8690 +E_coul = 27051.3895 E_long = -31737.3876 Press = 528.0387 +Volume = 10682.9279 SHAKE stats (type/ave/delta) on step 50000 - 2 0.957036 5.35383e-06 - 2 104.52 0.000568066 ----------------- Step 50000 ----- CPU = 362.5080 (sec) ---------------- -TotEng = -3364.0808 KinEng = 639.3230 Temp = 296.2426 -PotEng = -4003.4038 E_bond = 0.0561 E_angle = 2.7202 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.3542 -E_coul = 27044.4007 E_long = -31758.9350 Press = -564.2494 -Volume = 10807.8653 + 2 0.957027 4.95492e-06 + 2 104.52 0.000572622 +---------------- Step 50000 ----- CPU = 471.6422 (sec) ---------------- +TotEng = -3286.8480 KinEng = 655.6879 Temp = 303.8255 +PotEng = -3942.5359 E_bond = 0.8049 E_angle = 1.2430 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.9839 +E_coul = 27020.5102 E_long = -31737.0779 Press = 713.1284 +Volume = 10920.1944 SHAKE stats (type/ave/delta) on step 55000 - 2 0.956996 4.71829e-06 - 2 104.52 0.00036844 ----------------- Step 55000 ----- CPU = 399.2996 (sec) ---------------- -TotEng = -3338.3060 KinEng = 620.6648 Temp = 287.5970 -PotEng = -3958.9709 E_bond = 0.7375 E_angle = 1.5729 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.5929 -E_coul = 27041.9142 E_long = -31755.7883 Press = -10.0578 -Volume = 10983.4255 + 2 0.957032 8.86739e-06 + 2 104.52 0.000979198 +---------------- Step 55000 ----- CPU = 520.4179 (sec) ---------------- +TotEng = -3289.5937 KinEng = 660.5791 Temp = 306.0920 +PotEng = -3950.1728 E_bond = 0.0604 E_angle = 1.3416 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.2528 +E_coul = 27113.2838 E_long = -31736.1115 Press = -1018.0653 +Volume = 10630.5483 SHAKE stats (type/ave/delta) on step 60000 - 2 0.957001 6.83696e-06 - 2 104.52 0.000640195 ----------------- Step 60000 ----- CPU = 436.1191 (sec) ---------------- -TotEng = -3301.4770 KinEng = 671.2000 Temp = 311.0134 -PotEng = -3972.6770 E_bond = 0.3103 E_angle = 0.5551 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 845.1214 -E_coul = 26937.1935 E_long = -31755.8573 Press = 1886.9914 -Volume = 10955.2176 + 2 0.957001 4.40006e-06 + 2 104.52 0.000445069 +---------------- Step 60000 ----- CPU = 569.3118 (sec) ---------------- +TotEng = -3291.2307 KinEng = 630.5979 Temp = 292.1996 +PotEng = -3921.8286 E_bond = 0.0866 E_angle = 0.7558 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.5626 +E_coul = 27050.3718 E_long = -31736.6054 Press = 850.8037 +Volume = 10836.7407 SHAKE stats (type/ave/delta) on step 65000 - 2 0.957021 1.82913e-05 - 2 104.52 0.00119104 ----------------- Step 65000 ----- CPU = 473.1803 (sec) ---------------- -TotEng = -3285.0176 KinEng = 652.8720 Temp = 302.5208 -PotEng = -3937.8897 E_bond = 0.5604 E_angle = 1.0215 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.2896 -E_coul = 27103.8656 E_long = -31751.6268 Press = -41.3831 -Volume = 10662.6410 + 2 0.956969 6.93331e-06 + 2 104.52 0.000584579 +---------------- Step 65000 ----- CPU = 618.2085 (sec) ---------------- +TotEng = -3323.7501 KinEng = 652.3679 Temp = 302.2872 +PotEng = -3976.1180 E_bond = 0.2765 E_angle = 1.4066 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.6808 +E_coul = 27027.6008 E_long = -31738.0827 Press = -305.9971 +Volume = 10874.4089 SHAKE stats (type/ave/delta) on step 70000 - 2 0.956992 4.35102e-06 - 2 104.52 0.000460112 ----------------- Step 70000 ----- CPU = 509.8912 (sec) ---------------- -TotEng = -3269.9962 KinEng = 648.7933 Temp = 300.6308 -PotEng = -3918.7895 E_bond = 0.3729 E_angle = 1.6479 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5090 -E_coul = 27121.9925 E_long = -31753.3118 Press = -870.0823 -Volume = 11257.7335 + 2 0.956991 2.20985e-05 + 2 104.52 0.000944368 +---------------- Step 70000 ----- CPU = 667.1622 (sec) ---------------- +TotEng = -3335.3906 KinEng = 642.7675 Temp = 297.8386 +PotEng = -3978.1580 E_bond = 0.7591 E_angle = 1.7600 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0040 +E_coul = 27012.3058 E_long = -31739.9870 Press = 133.3509 +Volume = 10784.1991 SHAKE stats (type/ave/delta) on step 75000 - 2 0.957019 8.22886e-06 - 2 104.52 0.000554664 ----------------- Step 75000 ----- CPU = 546.6825 (sec) ---------------- -TotEng = -3273.9195 KinEng = 650.7403 Temp = 301.5330 -PotEng = -3924.6598 E_bond = 0.2456 E_angle = 1.5451 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.4593 -E_coul = 27086.8695 E_long = -31752.7793 Press = 193.3401 -Volume = 10838.9496 + 2 0.957006 1.81215e-05 + 2 104.52 0.00109075 +---------------- Step 75000 ----- CPU = 715.0514 (sec) ---------------- +TotEng = -3282.0875 KinEng = 640.0487 Temp = 296.5788 +PotEng = -3922.1362 E_bond = 0.1134 E_angle = 2.1346 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.1429 +E_coul = 27036.0722 E_long = -31737.5992 Press = 938.1891 +Volume = 10914.6264 SHAKE stats (type/ave/delta) on step 80000 - 2 0.957012 6.55464e-06 - 2 104.52 0.000521488 ----------------- Step 80000 ----- CPU = 584.4374 (sec) ---------------- -TotEng = -3309.5504 KinEng = 633.8361 Temp = 293.7001 -PotEng = -3943.3866 E_bond = 0.6912 E_angle = 1.3969 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.8230 -E_coul = 27112.8074 E_long = -31755.1051 Press = -1070.6775 -Volume = 11047.9153 + 2 0.956994 8.25194e-06 + 2 104.52 0.000479215 +---------------- Step 80000 ----- CPU = 763.0254 (sec) ---------------- +TotEng = -3338.7488 KinEng = 622.8591 Temp = 288.6137 +PotEng = -3961.6079 E_bond = 0.0699 E_angle = 2.6516 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9562 +E_coul = 27027.0890 E_long = -31737.3747 Press = -71.8923 +Volume = 10875.1683 SHAKE stats (type/ave/delta) on step 85000 - 2 0.957027 6.39994e-06 - 2 104.52 0.000541753 ----------------- Step 85000 ----- CPU = 622.2561 (sec) ---------------- -TotEng = -3321.7675 KinEng = 694.9106 Temp = 322.0002 -PotEng = -4016.6781 E_bond = 0.0297 E_angle = 0.6410 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 819.5481 -E_coul = 26920.7074 E_long = -31757.6042 Press = 1311.9034 -Volume = 10719.8095 + 2 0.956989 7.45287e-06 + 2 104.52 0.000507058 +---------------- Step 85000 ----- CPU = 811.2383 (sec) ---------------- +TotEng = -3264.7654 KinEng = 649.8485 Temp = 301.1198 +PotEng = -3914.6139 E_bond = 0.8795 E_angle = 2.7008 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.6112 +E_coul = 27102.6178 E_long = -31737.4231 Press = -136.8185 +Volume = 10933.7508 SHAKE stats (type/ave/delta) on step 90000 - 2 0.957011 5.11653e-06 - 2 104.52 0.000480074 ----------------- Step 90000 ----- CPU = 658.8841 (sec) ---------------- -TotEng = -3270.3617 KinEng = 675.6234 Temp = 313.0630 -PotEng = -3945.9851 E_bond = 0.5409 E_angle = 0.6956 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1338 -E_coul = 27061.5606 E_long = -31752.9159 Press = 52.2547 -Volume = 11099.2468 + 2 0.957052 5.98695e-06 + 2 104.52 0.000367235 +---------------- Step 90000 ----- CPU = 860.0198 (sec) ---------------- +TotEng = -3270.7300 KinEng = 644.8527 Temp = 298.8049 +PotEng = -3915.5827 E_bond = 0.0863 E_angle = 2.5878 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.7960 +E_coul = 27044.4646 E_long = -31735.5175 Press = 612.1084 +Volume = 11191.2010 SHAKE stats (type/ave/delta) on step 95000 - 2 0.956998 6.19258e-06 - 2 104.52 0.000491002 ----------------- Step 95000 ----- CPU = 696.3341 (sec) ---------------- -TotEng = -3327.9192 KinEng = 624.1813 Temp = 289.2264 -PotEng = -3952.1005 E_bond = 0.1482 E_angle = 0.4404 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.0960 -E_coul = 27058.5809 E_long = -31754.3660 Press = 153.6659 -Volume = 10821.2584 + 2 0.956995 5.63229e-06 + 2 104.52 0.00054231 +---------------- Step 95000 ----- CPU = 908.5084 (sec) ---------------- +TotEng = -3281.0225 KinEng = 630.3383 Temp = 292.0793 +PotEng = -3911.3609 E_bond = 0.2972 E_angle = 0.6262 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.1500 +E_coul = 27068.5928 E_long = -31738.0270 Press = 190.1640 +Volume = 11036.8858 SHAKE stats (type/ave/delta) on step 100000 - 2 0.957036 7.20936e-06 - 2 104.52 0.000603089 ----------------- Step 100000 ----- CPU = 733.9854 (sec) ---------------- -TotEng = -3345.0405 KinEng = 634.8043 Temp = 294.1488 -PotEng = -3979.8448 E_bond = 0.1928 E_angle = 1.1775 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.2169 -E_coul = 27024.8951 E_long = -31752.3271 Press = -298.1814 -Volume = 11012.9674 + 2 0.956979 7.37557e-06 + 2 104.52 0.000610369 +---------------- Step 100000 ----- CPU = 956.8882 (sec) ---------------- +TotEng = -3321.8796 KinEng = 626.4823 Temp = 290.2926 +PotEng = -3948.3620 E_bond = 0.0739 E_angle = 0.5421 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2777 +E_coul = 27025.9343 E_long = -31734.1899 Press = 332.8049 +Volume = 10882.5339 SHAKE stats (type/ave/delta) on step 105000 - 2 0.957046 6.27201e-06 - 2 104.52 0.000475596 ----------------- Step 105000 ----- CPU = 771.6108 (sec) ---------------- -TotEng = -3222.1540 KinEng = 657.1505 Temp = 304.5033 -PotEng = -3879.3045 E_bond = 0.2734 E_angle = 0.3950 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.9349 -E_coul = 27130.9544 E_long = -31755.8621 Press = 949.3860 -Volume = 10760.8802 + 2 0.956949 1.14982e-05 + 2 104.52 0.00145312 +---------------- Step 105000 ----- CPU = 1005.5195 (sec) ---------------- +TotEng = -3309.1607 KinEng = 618.2082 Temp = 286.4586 +PotEng = -3927.3689 E_bond = 0.1354 E_angle = 1.0053 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.1024 +E_coul = 27131.2253 E_long = -31738.8372 Press = -730.0264 +Volume = 10737.1084 SHAKE stats (type/ave/delta) on step 110000 - 2 0.957037 7.67487e-06 - 2 104.52 0.000712219 ----------------- Step 110000 ----- CPU = 808.7991 (sec) ---------------- -TotEng = -3248.1232 KinEng = 664.6307 Temp = 307.9694 -PotEng = -3912.7539 E_bond = 0.1746 E_angle = 1.2020 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.1030 -E_coul = 27143.6714 E_long = -31754.9050 Press = -299.1119 -Volume = 10749.2399 + 2 0.956957 9.17896e-06 + 2 104.52 0.000800969 +---------------- Step 110000 ----- CPU = 1054.4470 (sec) ---------------- +TotEng = -3271.4493 KinEng = 660.8804 Temp = 306.2316 +PotEng = -3932.3298 E_bond = 0.3002 E_angle = 1.1945 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6492 +E_coul = 27075.4525 E_long = -31739.9261 Press = -158.8395 +Volume = 10955.4191 SHAKE stats (type/ave/delta) on step 115000 - 2 0.956999 7.99482e-06 - 2 104.52 0.000541692 ----------------- Step 115000 ----- CPU = 846.0540 (sec) ---------------- -TotEng = -3317.7499 KinEng = 652.7459 Temp = 302.4623 -PotEng = -3970.4958 E_bond = 0.0896 E_angle = 0.6252 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.8921 -E_coul = 27093.9936 E_long = -31756.0963 Press = -1274.4692 -Volume = 10963.3920 + 2 0.957021 7.42143e-06 + 2 104.52 0.00055615 +---------------- Step 115000 ----- CPU = 1103.2844 (sec) ---------------- +TotEng = -3248.1267 KinEng = 669.8718 Temp = 310.3979 +PotEng = -3917.9985 E_bond = 0.2315 E_angle = 0.4127 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.0717 +E_coul = 27007.7960 E_long = -31737.5105 Press = 1322.8682 +Volume = 11048.4982 SHAKE stats (type/ave/delta) on step 120000 - 2 0.95698 4.94282e-06 - 2 104.52 0.000367987 ----------------- Step 120000 ----- CPU = 884.1949 (sec) ---------------- -TotEng = -3290.8484 KinEng = 614.6950 Temp = 284.8307 -PotEng = -3905.5434 E_bond = 0.0622 E_angle = 0.3499 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5604 -E_coul = 27109.3412 E_long = -31755.8572 Press = -28.8018 -Volume = 11217.1631 + 2 0.956999 7.96671e-06 + 2 104.52 0.000579283 +---------------- Step 120000 ----- CPU = 1151.4571 (sec) ---------------- +TotEng = -3310.0145 KinEng = 637.2246 Temp = 295.2702 +PotEng = -3947.2391 E_bond = 0.1451 E_angle = 0.5016 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.4019 +E_coul = 27008.4440 E_long = -31738.7316 Press = 646.2746 +Volume = 10934.9299 SHAKE stats (type/ave/delta) on step 125000 - 2 0.956926 9.03909e-06 - 2 104.52 0.000818826 ----------------- Step 125000 ----- CPU = 921.8696 (sec) ---------------- -TotEng = -3344.3205 KinEng = 633.7563 Temp = 293.6631 -PotEng = -3978.0768 E_bond = 0.2753 E_angle = 0.5039 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.5887 -E_coul = 26975.2670 E_long = -31750.7116 Press = 1117.2886 -Volume = 10802.2517 + 2 0.956952 6.01232e-06 + 2 104.52 0.000654633 +---------------- Step 125000 ----- CPU = 1199.7230 (sec) ---------------- +TotEng = -3281.0934 KinEng = 619.3915 Temp = 287.0069 +PotEng = -3900.4849 E_bond = 0.1590 E_angle = 1.1067 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.7803 +E_coul = 27079.9763 E_long = -31737.5072 Press = 717.9892 +Volume = 10972.8750 SHAKE stats (type/ave/delta) on step 130000 - 2 0.957055 9.39943e-06 - 2 104.52 0.00128167 ----------------- Step 130000 ----- CPU = 958.2221 (sec) ---------------- -TotEng = -3224.1055 KinEng = 680.8672 Temp = 315.4929 -PotEng = -3904.9726 E_bond = 0.1316 E_angle = 0.4640 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.4596 -E_coul = 27097.8361 E_long = -31753.8639 Press = 645.9379 -Volume = 10837.8102 + 2 0.957033 5.59519e-06 + 2 104.52 0.000531758 +---------------- Step 130000 ----- CPU = 1245.8974 (sec) ---------------- +TotEng = -3344.7481 KinEng = 653.8682 Temp = 302.9823 +PotEng = -3998.6163 E_bond = 0.1029 E_angle = 0.7229 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3354 +E_coul = 26984.0494 E_long = -31737.8269 Press = -172.3705 +Volume = 10862.9715 SHAKE stats (type/ave/delta) on step 135000 - 2 0.956947 5.7033e-06 - 2 104.52 0.000440605 ----------------- Step 135000 ----- CPU = 992.9544 (sec) ---------------- -TotEng = -3299.9416 KinEng = 651.5205 Temp = 301.8945 -PotEng = -3951.4621 E_bond = 0.1543 E_angle = 0.7856 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.9887 -E_coul = 27010.1605 E_long = -31754.5513 Press = 713.9874 -Volume = 11027.7801 + 2 0.957036 9.73056e-06 + 2 104.52 0.000871463 +---------------- Step 135000 ----- CPU = 1292.2272 (sec) ---------------- +TotEng = -3302.2800 KinEng = 641.2780 Temp = 297.1485 +PotEng = -3943.5580 E_bond = 0.0789 E_angle = 1.3995 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.5185 +E_coul = 27118.2677 E_long = -31735.8225 Press = -1578.2513 +Volume = 11143.2818 SHAKE stats (type/ave/delta) on step 140000 - 2 0.956957 8.96436e-06 - 2 104.52 0.000819386 ----------------- Step 140000 ----- CPU = 1028.6553 (sec) ---------------- -TotEng = -3296.4551 KinEng = 658.2221 Temp = 304.9998 -PotEng = -3954.6772 E_bond = 0.2258 E_angle = 0.4525 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.0292 -E_coul = 27011.3348 E_long = -31755.7196 Press = 1310.2198 -Volume = 10714.0769 + 2 0.956975 4.22525e-06 + 2 104.52 0.000410356 +---------------- Step 140000 ----- CPU = 1338.5107 (sec) ---------------- +TotEng = -3334.9250 KinEng = 645.6175 Temp = 299.1593 +PotEng = -3980.5425 E_bond = 0.1562 E_angle = 1.4451 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.6984 +E_coul = 26944.0599 E_long = -31735.9020 Press = 851.2756 +Volume = 10953.8988 SHAKE stats (type/ave/delta) on step 145000 - 2 0.957026 8.42463e-06 - 2 104.52 0.000915283 ----------------- Step 145000 ----- CPU = 1064.1359 (sec) ---------------- -TotEng = -3239.4001 KinEng = 659.2183 Temp = 305.4614 -PotEng = -3898.6184 E_bond = 0.0464 E_angle = 0.6919 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.6705 -E_coul = 27084.9956 E_long = -31756.0228 Press = 669.3812 -Volume = 11233.9461 + 2 0.957007 4.22112e-06 + 2 104.52 0.000396806 +---------------- Step 145000 ----- CPU = 1384.3878 (sec) ---------------- +TotEng = -3255.6490 KinEng = 660.9967 Temp = 306.2855 +PotEng = -3916.6456 E_bond = 0.1446 E_angle = 2.0249 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.4165 +E_coul = 27115.4315 E_long = -31735.6630 Press = -962.4281 +Volume = 11180.1163 SHAKE stats (type/ave/delta) on step 150000 - 2 0.956912 5.76326e-06 - 2 104.52 0.000394202 ----------------- Step 150000 ----- CPU = 1099.3320 (sec) ---------------- -TotEng = -3235.7834 KinEng = 662.8851 Temp = 307.1605 -PotEng = -3898.6685 E_bond = 0.1454 E_angle = 0.2200 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.6138 -E_coul = 27095.9143 E_long = -31750.5620 Press = 362.9073 -Volume = 11106.2303 + 2 0.956991 6.00102e-06 + 2 104.52 0.00041542 +---------------- Step 150000 ----- CPU = 1429.9937 (sec) ---------------- +TotEng = -3256.5165 KinEng = 675.1656 Temp = 312.8509 +PotEng = -3931.6821 E_bond = 0.1526 E_angle = 1.2645 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.0012 +E_coul = 27072.4564 E_long = -31738.5568 Press = 360.2344 +Volume = 10894.4303 SHAKE stats (type/ave/delta) on step 155000 - 2 0.957035 6.37815e-06 - 2 104.52 0.000484661 ----------------- Step 155000 ----- CPU = 1136.3985 (sec) ---------------- -TotEng = -3250.9429 KinEng = 659.4950 Temp = 305.5896 -PotEng = -3910.4379 E_bond = 0.1896 E_angle = 0.8373 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8586 -E_coul = 27119.6280 E_long = -31752.9514 Press = 281.1638 -Volume = 10814.3993 + 2 0.956996 1.48218e-05 + 2 104.52 0.00162271 +---------------- Step 155000 ----- CPU = 1479.6437 (sec) ---------------- +TotEng = -3330.1959 KinEng = 628.5222 Temp = 291.2378 +PotEng = -3958.7180 E_bond = 0.3135 E_angle = 1.3609 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.6052 +E_coul = 27072.4567 E_long = -31736.4543 Press = -1082.9832 +Volume = 10950.8913 SHAKE stats (type/ave/delta) on step 160000 - 2 0.95697 1.1736e-05 - 2 104.52 0.000897769 ----------------- Step 160000 ----- CPU = 1173.9616 (sec) ---------------- -TotEng = -3256.9985 KinEng = 680.9644 Temp = 315.5379 -PotEng = -3937.9629 E_bond = 0.1579 E_angle = 0.6208 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3606 -E_coul = 27050.8054 E_long = -31755.9077 Press = 968.9642 -Volume = 10809.4414 + 2 0.956989 7.69648e-06 + 2 104.52 0.000486252 +---------------- Step 160000 ----- CPU = 1528.1290 (sec) ---------------- +TotEng = -3279.3656 KinEng = 645.6459 Temp = 299.1724 +PotEng = -3925.0115 E_bond = 0.1590 E_angle = 1.2673 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.3269 +E_coul = 27126.1725 E_long = -31736.9373 Press = -934.8837 +Volume = 11041.3554 SHAKE stats (type/ave/delta) on step 165000 - 2 0.957036 6.69082e-06 - 2 104.52 0.000602494 ----------------- Step 165000 ----- CPU = 1211.0662 (sec) ---------------- -TotEng = -3372.9586 KinEng = 626.5421 Temp = 290.3203 -PotEng = -3999.5007 E_bond = 0.2565 E_angle = 0.8353 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.1224 -E_coul = 26936.2607 E_long = -31756.9755 Press = 1388.5102 -Volume = 10675.9772 + 2 0.956971 7.32989e-06 + 2 104.52 0.000623346 +---------------- Step 165000 ----- CPU = 1579.0451 (sec) ---------------- +TotEng = -3324.7703 KinEng = 641.5662 Temp = 297.2820 +PotEng = -3966.3365 E_bond = 0.1759 E_angle = 1.4368 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.2663 +E_coul = 26949.2926 E_long = -31735.5081 Press = 1152.8597 +Volume = 11010.1541 SHAKE stats (type/ave/delta) on step 170000 - 2 0.957027 6.84127e-06 - 2 104.52 0.00045702 ----------------- Step 170000 ----- CPU = 1248.7001 (sec) ---------------- -TotEng = -3297.3852 KinEng = 624.7697 Temp = 289.4990 -PotEng = -3922.1549 E_bond = 0.6897 E_angle = 0.2545 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.2586 -E_coul = 27055.2423 E_long = -31750.6000 Press = 511.8138 -Volume = 10969.4345 + 2 0.956987 1.08119e-05 + 2 104.52 0.00101441 +---------------- Step 170000 ----- CPU = 1627.4934 (sec) ---------------- +TotEng = -3303.6805 KinEng = 609.3868 Temp = 282.3711 +PotEng = -3913.0673 E_bond = 0.1110 E_angle = 1.7140 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.5629 +E_coul = 27045.4702 E_long = -31737.9255 Press = 993.1652 +Volume = 10911.0550 SHAKE stats (type/ave/delta) on step 175000 - 2 0.956999 9.31045e-06 - 2 104.52 0.000614795 ----------------- Step 175000 ----- CPU = 1285.4888 (sec) ---------------- -TotEng = -3276.2853 KinEng = 670.2306 Temp = 310.5642 -PotEng = -3946.5159 E_bond = 0.0502 E_angle = 0.4579 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.5711 -E_coul = 27097.6544 E_long = -31756.2495 Press = 37.4428 -Volume = 10664.7118 + 2 0.95701 6.37324e-06 + 2 104.52 0.000424177 +---------------- Step 175000 ----- CPU = 1676.0626 (sec) ---------------- +TotEng = -3295.3168 KinEng = 655.6687 Temp = 303.8167 +PotEng = -3950.9855 E_bond = 0.2930 E_angle = 1.4714 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.4532 +E_coul = 27042.4572 E_long = -31735.6603 Press = 157.7193 +Volume = 10842.1940 SHAKE stats (type/ave/delta) on step 180000 - 2 0.956951 5.88317e-06 - 2 104.52 0.000410065 ----------------- Step 180000 ----- CPU = 1322.5432 (sec) ---------------- -TotEng = -3292.3889 KinEng = 646.3648 Temp = 299.5055 -PotEng = -3938.7536 E_bond = 0.0404 E_angle = 0.5643 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.6474 -E_coul = 27113.8406 E_long = -31754.8463 Press = -956.4392 -Volume = 10979.8544 + 2 0.956998 7.31707e-06 + 2 104.52 0.000507804 +---------------- Step 180000 ----- CPU = 1724.7364 (sec) ---------------- +TotEng = -3301.6028 KinEng = 626.9665 Temp = 290.5169 +PotEng = -3928.5693 E_bond = 0.2745 E_angle = 1.3952 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0397 +E_coul = 27073.7844 E_long = -31739.0631 Press = -281.8689 +Volume = 11090.4114 SHAKE stats (type/ave/delta) on step 185000 - 2 0.957015 6.97098e-06 - 2 104.52 0.000490276 ----------------- Step 185000 ----- CPU = 1359.3735 (sec) ---------------- -TotEng = -3281.3472 KinEng = 656.6730 Temp = 304.2820 -PotEng = -3938.0202 E_bond = 0.1660 E_angle = 1.1341 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.7282 -E_coul = 27139.5129 E_long = -31754.5613 Press = -1349.0983 -Volume = 11028.2488 + 2 0.957004 6.8476e-06 + 2 104.52 0.000545233 +---------------- Step 185000 ----- CPU = 1772.8910 (sec) ---------------- +TotEng = -3269.9581 KinEng = 624.6795 Temp = 289.4572 +PotEng = -3894.6376 E_bond = 0.3021 E_angle = 0.7232 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 668.4709 +E_coul = 27174.8301 E_long = -31738.9639 Press = -775.6738 +Volume = 10824.9363 SHAKE stats (type/ave/delta) on step 190000 - 2 0.957004 1.27682e-05 - 2 104.52 0.00111759 ----------------- Step 190000 ----- CPU = 1396.5047 (sec) ---------------- -TotEng = -3281.5167 KinEng = 665.6638 Temp = 308.4481 -PotEng = -3947.1805 E_bond = 0.8677 E_angle = 0.5931 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.8913 -E_coul = 27124.5120 E_long = -31757.0447 Press = -1428.6849 -Volume = 11038.4047 + 2 0.957008 5.36452e-06 + 2 104.52 0.000403318 +---------------- Step 190000 ----- CPU = 1821.6679 (sec) ---------------- +TotEng = -3268.0362 KinEng = 663.4869 Temp = 307.4394 +PotEng = -3931.5231 E_bond = 0.4297 E_angle = 2.4843 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.6304 +E_coul = 27090.7899 E_long = -31738.8573 Press = -323.8265 +Volume = 10926.3099 SHAKE stats (type/ave/delta) on step 195000 - 2 0.957063 6.6879e-06 - 2 104.52 0.00054468 ----------------- Step 195000 ----- CPU = 1433.4816 (sec) ---------------- -TotEng = -3272.1505 KinEng = 634.1184 Temp = 293.8309 -PotEng = -3906.2689 E_bond = 0.7423 E_angle = 0.4523 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.4670 -E_coul = 27110.9946 E_long = -31755.9252 Press = -38.6727 -Volume = 11034.0839 + 2 0.95702 4.5176e-06 + 2 104.52 0.000374218 +---------------- Step 195000 ----- CPU = 1870.2531 (sec) ---------------- +TotEng = -3316.5254 KinEng = 648.8663 Temp = 300.6646 +PotEng = -3965.3917 E_bond = 0.3019 E_angle = 0.5383 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.8806 +E_coul = 26988.4798 E_long = -31734.5923 Press = 508.1798 +Volume = 10877.3384 SHAKE stats (type/ave/delta) on step 200000 - 2 0.957003 7.95576e-06 - 2 104.52 0.00060582 ----------------- Step 200000 ----- CPU = 1470.5434 (sec) ---------------- -TotEng = -3318.2753 KinEng = 650.6262 Temp = 301.4801 -PotEng = -3968.9014 E_bond = 0.0599 E_angle = 1.1765 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7339 -E_coul = 27018.1133 E_long = -31755.9851 Press = 934.7004 -Volume = 10607.3969 + 2 0.956979 4.63919e-06 + 2 104.52 0.000456019 +---------------- Step 200000 ----- CPU = 1918.3164 (sec) ---------------- +TotEng = -3215.7558 KinEng = 651.2190 Temp = 301.7548 +PotEng = -3866.9748 E_bond = 0.5678 E_angle = 0.6661 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.9384 +E_coul = 27179.3935 E_long = -31736.5406 Press = -58.5989 +Volume = 10907.5369 SHAKE stats (type/ave/delta) on step 205000 - 2 0.957048 7.86634e-06 - 2 104.52 0.000747955 ----------------- Step 205000 ----- CPU = 1507.6294 (sec) ---------------- -TotEng = -3223.1472 KinEng = 659.4777 Temp = 305.5816 -PotEng = -3882.6249 E_bond = 0.1804 E_angle = 0.8518 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8040 -E_coul = 27139.9603 E_long = -31754.4215 Press = 209.1044 -Volume = 11070.3201 + 2 0.956997 4.74452e-06 + 2 104.52 0.000435271 +---------------- Step 205000 ----- CPU = 1967.1018 (sec) ---------------- +TotEng = -3257.2505 KinEng = 654.3610 Temp = 303.2107 +PotEng = -3911.6115 E_bond = 0.4324 E_angle = 1.6873 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8104 +E_coul = 27073.3703 E_long = -31735.9119 Press = 478.4983 +Volume = 10892.6503 SHAKE stats (type/ave/delta) on step 210000 - 2 0.957002 7.06501e-06 - 2 104.52 0.000567752 ----------------- Step 210000 ----- CPU = 1544.7055 (sec) ---------------- -TotEng = -3328.3582 KinEng = 600.0114 Temp = 278.0268 -PotEng = -3928.3696 E_bond = 0.2261 E_angle = 1.0349 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7034 -E_coul = 27090.6511 E_long = -31754.9850 Press = -415.4182 -Volume = 11095.1353 + 2 0.957028 9.2755e-06 + 2 104.52 0.000720092 +---------------- Step 210000 ----- CPU = 2015.0436 (sec) ---------------- +TotEng = -3305.9432 KinEng = 642.4308 Temp = 297.6826 +PotEng = -3948.3740 E_bond = 0.3480 E_angle = 2.2906 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.8035 +E_coul = 27055.5524 E_long = -31738.3684 Press = -515.1509 +Volume = 11010.5221 SHAKE stats (type/ave/delta) on step 215000 - 2 0.956914 1.07841e-05 - 2 104.52 0.00112523 ----------------- Step 215000 ----- CPU = 1581.5388 (sec) ---------------- -TotEng = -3231.9396 KinEng = 669.7623 Temp = 310.3472 -PotEng = -3901.7020 E_bond = 0.3352 E_angle = 1.9901 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.2527 -E_coul = 27158.2538 E_long = -31757.5338 Press = -690.8166 -Volume = 11052.4190 + 2 0.957046 5.03518e-06 + 2 104.52 0.000416955 +---------------- Step 215000 ----- CPU = 2063.1522 (sec) ---------------- +TotEng = -3337.3438 KinEng = 615.9450 Temp = 285.4099 +PotEng = -3953.2888 E_bond = 0.1704 E_angle = 1.1270 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.3993 +E_coul = 27003.0680 E_long = -31740.0535 Press = 523.0144 +Volume = 11077.4546 SHAKE stats (type/ave/delta) on step 220000 - 2 0.956969 1.08128e-05 - 2 104.52 0.000991737 ----------------- Step 220000 ----- CPU = 1618.7920 (sec) ---------------- -TotEng = -3309.1450 KinEng = 600.7728 Temp = 278.3796 -PotEng = -3909.9178 E_bond = 0.4102 E_angle = 0.5776 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.5430 -E_coul = 27154.6280 E_long = -31755.0766 Press = -278.7119 -Volume = 10730.6143 + 2 0.957005 9.18316e-06 + 2 104.52 0.000703892 +---------------- Step 220000 ----- CPU = 2112.5526 (sec) ---------------- +TotEng = -3254.3749 KinEng = 654.6940 Temp = 303.3650 +PotEng = -3909.0689 E_bond = 0.1050 E_angle = 0.8757 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.2038 +E_coul = 27095.2404 E_long = -31735.4938 Press = 157.6413 +Volume = 10943.4521 SHAKE stats (type/ave/delta) on step 225000 - 2 0.957002 6.4187e-06 - 2 104.52 0.000728572 ----------------- Step 225000 ----- CPU = 1657.2821 (sec) ---------------- -TotEng = -3286.8830 KinEng = 655.0016 Temp = 303.5075 -PotEng = -3941.8846 E_bond = 1.6047 E_angle = 0.4874 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.8825 -E_coul = 27013.1402 E_long = -31755.9993 Press = 1462.0425 -Volume = 10964.7348 + 2 0.957037 5.0528e-06 + 2 104.52 0.000437055 +---------------- Step 225000 ----- CPU = 2161.4006 (sec) ---------------- +TotEng = -3274.5456 KinEng = 651.9825 Temp = 302.1086 +PotEng = -3926.5281 E_bond = 0.1621 E_angle = 2.0057 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5170 +E_coul = 27096.2166 E_long = -31735.4296 Press = -276.1525 +Volume = 10992.1723 SHAKE stats (type/ave/delta) on step 230000 - 2 0.957032 9.8083e-06 - 2 104.52 0.000900054 ----------------- Step 230000 ----- CPU = 1694.6533 (sec) ---------------- -TotEng = -3272.5167 KinEng = 658.3227 Temp = 305.0464 -PotEng = -3930.8394 E_bond = 0.2027 E_angle = 0.9528 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 669.7378 -E_coul = 27154.4833 E_long = -31756.2160 Press = -1358.6137 -Volume = 11153.9547 + 2 0.956981 6.52626e-06 + 2 104.52 0.000617088 +---------------- Step 230000 ----- CPU = 2210.8946 (sec) ---------------- +TotEng = -3319.4746 KinEng = 637.2571 Temp = 295.2853 +PotEng = -3956.7317 E_bond = 0.1287 E_angle = 1.5557 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.8887 +E_coul = 27017.2480 E_long = -31737.5527 Press = 557.0290 +Volume = 10820.0249 SHAKE stats (type/ave/delta) on step 235000 - 2 0.95703 1.0663e-05 - 2 104.52 0.000843597 ----------------- Step 235000 ----- CPU = 1732.9490 (sec) ---------------- -TotEng = -3257.6790 KinEng = 664.6456 Temp = 307.9763 -PotEng = -3922.3246 E_bond = 1.6006 E_angle = 2.4657 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.5623 -E_coul = 27114.7910 E_long = -31755.7442 Press = -453.6384 -Volume = 10947.0387 + 2 0.956989 4.93138e-06 + 2 104.52 0.000424092 +---------------- Step 235000 ----- CPU = 2259.6382 (sec) ---------------- +TotEng = -3330.1533 KinEng = 641.9484 Temp = 297.4591 +PotEng = -3972.1016 E_bond = 0.2895 E_angle = 1.1706 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.4588 +E_coul = 27044.9563 E_long = -31738.9769 Press = -473.2057 +Volume = 10949.6219 SHAKE stats (type/ave/delta) on step 240000 - 2 0.956984 6.41239e-06 - 2 104.52 0.000446604 ----------------- Step 240000 ----- CPU = 1770.5982 (sec) ---------------- -TotEng = -3289.0391 KinEng = 645.4923 Temp = 299.1012 -PotEng = -3934.5314 E_bond = 0.2137 E_angle = 1.5733 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1569 -E_coul = 27048.9316 E_long = -31756.4069 Press = 1067.4345 -Volume = 10805.9160 + 2 0.956926 1.05216e-05 + 2 104.52 0.000603143 +---------------- Step 240000 ----- CPU = 2306.9306 (sec) ---------------- +TotEng = -3279.8020 KinEng = 659.6524 Temp = 305.6626 +PotEng = -3939.4544 E_bond = 0.5262 E_angle = 1.5705 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.1027 +E_coul = 27056.9445 E_long = -31737.5982 Press = 139.0912 +Volume = 10791.9755 SHAKE stats (type/ave/delta) on step 245000 - 2 0.957027 6.95741e-06 - 2 104.52 0.000628862 ----------------- Step 245000 ----- CPU = 1807.8509 (sec) ---------------- -TotEng = -3281.4937 KinEng = 650.7572 Temp = 301.5408 -PotEng = -3932.2509 E_bond = 0.1863 E_angle = 2.8305 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.4175 -E_coul = 27142.3644 E_long = -31755.0497 Press = -971.5541 -Volume = 10804.0315 + 2 0.957031 7.35633e-06 + 2 104.52 0.000475889 +---------------- Step 245000 ----- CPU = 2355.4588 (sec) ---------------- +TotEng = -3323.0349 KinEng = 650.2333 Temp = 301.2981 +PotEng = -3973.2682 E_bond = 0.0816 E_angle = 2.0098 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.5445 +E_coul = 26994.0226 E_long = -31736.9268 Press = 380.5477 +Volume = 10862.3053 SHAKE stats (type/ave/delta) on step 250000 - 2 0.956992 6.64265e-06 - 2 104.52 0.000497286 ----------------- Step 250000 ----- CPU = 1845.8602 (sec) ---------------- -TotEng = -3251.8617 KinEng = 704.7978 Temp = 326.5816 -PotEng = -3956.6595 E_bond = 0.0850 E_angle = 0.4374 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.2403 -E_coul = 27014.6587 E_long = -31755.0809 Press = 1672.1613 -Volume = 10644.4361 + 2 0.95702 1.06199e-05 + 2 104.52 0.00076307 +---------------- Step 250000 ----- CPU = 2404.1439 (sec) ---------------- +TotEng = -3239.8790 KinEng = 672.0422 Temp = 311.4036 +PotEng = -3911.9212 E_bond = 0.4667 E_angle = 1.7991 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3129 +E_coul = 27091.8170 E_long = -31735.3169 Press = -227.2628 +Volume = 11198.9187 SHAKE stats (type/ave/delta) on step 255000 - 2 0.957009 7.37457e-06 - 2 104.52 0.000562899 ----------------- Step 255000 ----- CPU = 1881.4007 (sec) ---------------- -TotEng = -3253.4309 KinEng = 657.5137 Temp = 304.6716 -PotEng = -3910.9446 E_bond = 0.5064 E_angle = 2.9708 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.8105 -E_coul = 27084.0486 E_long = -31756.2808 Press = 107.3078 -Volume = 11082.8625 + 2 0.957043 5.36448e-06 + 2 104.52 0.000440738 +---------------- Step 255000 ----- CPU = 2450.7723 (sec) ---------------- +TotEng = -3346.9799 KinEng = 617.0453 Temp = 285.9198 +PotEng = -3964.0253 E_bond = 0.0600 E_angle = 1.5093 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.7734 +E_coul = 26996.2741 E_long = -31737.6421 Press = 215.4162 +Volume = 11079.9573 SHAKE stats (type/ave/delta) on step 260000 - 2 0.956981 7.83399e-06 - 2 104.52 0.000638555 ----------------- Step 260000 ----- CPU = 1916.0000 (sec) ---------------- -TotEng = -3368.5809 KinEng = 633.9222 Temp = 293.7400 -PotEng = -4002.5031 E_bond = 1.8621 E_angle = 0.4176 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.0112 -E_coul = 26950.8846 E_long = -31754.6786 Press = 1286.2100 -Volume = 10650.8198 + 2 0.957015 8.82266e-06 + 2 104.52 0.000495981 +---------------- Step 260000 ----- CPU = 2497.1211 (sec) ---------------- +TotEng = -3263.1994 KinEng = 641.1428 Temp = 297.0858 +PotEng = -3904.3422 E_bond = 0.3283 E_angle = 1.7844 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7976 +E_coul = 27073.8903 E_long = -31735.1427 Press = 840.3867 +Volume = 10880.2420 SHAKE stats (type/ave/delta) on step 265000 - 2 0.957009 1.23323e-05 - 2 104.52 0.00123759 ----------------- Step 265000 ----- CPU = 1951.1245 (sec) ---------------- -TotEng = -3245.3247 KinEng = 652.8495 Temp = 302.5103 -PotEng = -3898.1742 E_bond = 1.1429 E_angle = 0.6410 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.2880 -E_coul = 27156.0623 E_long = -31754.3085 Press = -741.4143 -Volume = 11044.8354 + 2 0.956968 4.74335e-06 + 2 104.52 0.000545374 +---------------- Step 265000 ----- CPU = 2543.9868 (sec) ---------------- +TotEng = -3322.4925 KinEng = 671.4653 Temp = 311.1363 +PotEng = -3993.9578 E_bond = 0.0586 E_angle = 2.1809 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.2043 +E_coul = 26939.6660 E_long = -31738.0676 Press = 711.1618 +Volume = 10885.0947 SHAKE stats (type/ave/delta) on step 270000 - 2 0.956941 1.05175e-05 - 2 104.52 0.000790426 ----------------- Step 270000 ----- CPU = 1987.0351 (sec) ---------------- -TotEng = -3339.0090 KinEng = 651.7011 Temp = 301.9782 -PotEng = -3990.7102 E_bond = 0.5503 E_angle = 1.0491 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.4959 -E_coul = 27014.6171 E_long = -31756.4225 Press = 327.7677 -Volume = 10676.5274 + 2 0.957003 2.44894e-05 + 2 104.52 0.00188634 +---------------- Step 270000 ----- CPU = 2588.8727 (sec) ---------------- +TotEng = -3287.7174 KinEng = 625.0631 Temp = 289.6350 +PotEng = -3912.7805 E_bond = 1.0394 E_angle = 2.0713 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.2081 +E_coul = 27101.0123 E_long = -31738.1116 Press = -425.3938 +Volume = 11072.2340 SHAKE stats (type/ave/delta) on step 275000 - 2 0.956969 6.36107e-06 - 2 104.52 0.000496851 ----------------- Step 275000 ----- CPU = 2022.8774 (sec) ---------------- -TotEng = -3191.1691 KinEng = 682.8632 Temp = 316.4178 -PotEng = -3874.0324 E_bond = 0.1274 E_angle = 1.3258 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.3020 -E_coul = 27159.4279 E_long = -31753.2155 Press = 81.5427 -Volume = 11012.4366 + 2 0.957052 2.3755e-05 + 2 104.52 0.00160034 +---------------- Step 275000 ----- CPU = 2633.9923 (sec) ---------------- +TotEng = -3224.8200 KinEng = 659.5250 Temp = 305.6035 +PotEng = -3884.3450 E_bond = 0.7360 E_angle = 1.9736 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.7089 +E_coul = 27175.5178 E_long = -31735.2813 Press = -679.0213 +Volume = 10776.0378 SHAKE stats (type/ave/delta) on step 280000 - 2 0.956941 7.29639e-06 - 2 104.52 0.000618725 ----------------- Step 280000 ----- CPU = 2059.5119 (sec) ---------------- -TotEng = -3286.5146 KinEng = 643.7120 Temp = 298.2763 -PotEng = -3930.2265 E_bond = 0.1859 E_angle = 0.5131 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4471 -E_coul = 27083.0602 E_long = -31755.4329 Press = 212.4922 -Volume = 10947.0556 + 2 0.95695 5.08589e-06 + 2 104.52 0.000415969 +---------------- Step 280000 ----- CPU = 2681.5578 (sec) ---------------- +TotEng = -3241.9796 KinEng = 670.3438 Temp = 310.6167 +PotEng = -3912.3234 E_bond = 0.0242 E_angle = 1.3693 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7806 +E_coul = 27065.2858 E_long = -31736.7833 Press = 534.9253 +Volume = 11017.9459 SHAKE stats (type/ave/delta) on step 285000 - 2 0.956992 1.32612e-05 - 2 104.52 0.00128521 ----------------- Step 285000 ----- CPU = 2095.7009 (sec) ---------------- -TotEng = -3267.9347 KinEng = 678.5590 Temp = 314.4233 -PotEng = -3946.4938 E_bond = 0.9092 E_angle = 2.3498 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5681 -E_coul = 27060.7370 E_long = -31755.0578 Press = -230.6505 -Volume = 10864.6161 + 2 0.956993 8.21309e-06 + 2 104.52 0.000554261 +---------------- Step 285000 ----- CPU = 2730.5537 (sec) ---------------- +TotEng = -3279.3795 KinEng = 618.2746 Temp = 286.4894 +PotEng = -3897.6541 E_bond = 0.2725 E_angle = 1.6627 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.8973 +E_coul = 27131.1861 E_long = -31734.6726 Press = -782.1150 +Volume = 11152.8461 SHAKE stats (type/ave/delta) on step 290000 - 2 0.957 7.34904e-06 - 2 104.52 0.0006288 ----------------- Step 290000 ----- CPU = 2132.5167 (sec) ---------------- -TotEng = -3327.1341 KinEng = 663.4495 Temp = 307.4221 -PotEng = -3990.5836 E_bond = 0.9322 E_angle = 2.1934 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.9000 -E_coul = 27042.0037 E_long = -31755.6130 Press = -704.8737 -Volume = 10890.1497 + 2 0.957073 4.84517e-06 + 2 104.52 0.000410716 +---------------- Step 290000 ----- CPU = 2778.7927 (sec) ---------------- +TotEng = -3261.2564 KinEng = 652.6837 Temp = 302.4335 +PotEng = -3913.9401 E_bond = 0.6450 E_angle = 1.3389 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.5574 +E_coul = 27061.4251 E_long = -31738.9064 Press = 769.6580 +Volume = 11016.7445 SHAKE stats (type/ave/delta) on step 295000 - 2 0.956961 6.7013e-06 - 2 104.52 0.000476552 ----------------- Step 295000 ----- CPU = 2169.8111 (sec) ---------------- -TotEng = -3259.4176 KinEng = 673.1532 Temp = 311.9184 -PotEng = -3932.5708 E_bond = 0.6785 E_angle = 1.5483 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.1186 -E_coul = 27060.0803 E_long = -31751.9964 Press = 497.1994 -Volume = 10976.3824 + 2 0.95705 1.46144e-05 + 2 104.52 0.000867214 +---------------- Step 295000 ----- CPU = 2827.4477 (sec) ---------------- +TotEng = -3315.2966 KinEng = 638.5570 Temp = 295.8876 +PotEng = -3953.8535 E_bond = 0.0947 E_angle = 1.0339 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4254 +E_coul = 27029.5394 E_long = -31735.9470 Press = 3.5273 +Volume = 11046.1634 SHAKE stats (type/ave/delta) on step 300000 - 2 0.957035 5.51843e-06 - 2 104.52 0.000400482 ----------------- Step 300000 ----- CPU = 2206.9554 (sec) ---------------- -TotEng = -3292.2869 KinEng = 638.5293 Temp = 295.8748 -PotEng = -3930.8162 E_bond = 0.7303 E_angle = 2.0932 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.7513 -E_coul = 27072.7522 E_long = -31753.1434 Press = 152.8524 -Volume = 10928.3909 + 2 0.956986 5.34253e-06 + 2 104.52 0.000519314 +---------------- Step 300000 ----- CPU = 2875.8749 (sec) ---------------- +TotEng = -3297.3479 KinEng = 647.9223 Temp = 300.2272 +PotEng = -3945.2702 E_bond = 0.2073 E_angle = 1.3663 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.6468 +E_coul = 27067.4893 E_long = -31735.9798 Press = -400.3429 +Volume = 11021.9097 SHAKE stats (type/ave/delta) on step 305000 - 2 0.956963 7.68067e-06 - 2 104.52 0.000527373 ----------------- Step 305000 ----- CPU = 2243.7893 (sec) ---------------- -TotEng = -3265.2564 KinEng = 638.6136 Temp = 295.9138 -PotEng = -3903.8700 E_bond = 0.4387 E_angle = 3.0254 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.4278 -E_coul = 27138.0179 E_long = -31750.7797 Press = -388.9045 -Volume = 10872.1949 + 2 0.95697 5.68212e-06 + 2 104.52 0.000705387 +---------------- Step 305000 ----- CPU = 2924.5348 (sec) ---------------- +TotEng = -3337.9919 KinEng = 626.2299 Temp = 290.1756 +PotEng = -3964.2219 E_bond = 0.0603 E_angle = 0.6009 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.2801 +E_coul = 27018.5038 E_long = -31739.6669 Press = 465.0449 +Volume = 10712.5280 SHAKE stats (type/ave/delta) on step 310000 - 2 0.957007 4.3603e-06 - 2 104.52 0.000368987 ----------------- Step 310000 ----- CPU = 2281.6976 (sec) ---------------- -TotEng = -3315.0306 KinEng = 627.5720 Temp = 290.7975 -PotEng = -3942.6026 E_bond = 1.2414 E_angle = 1.4635 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.4978 -E_coul = 27082.4137 E_long = -31757.2190 Press = 41.5919 -Volume = 10932.8463 + 2 0.956978 4.927e-06 + 2 104.52 0.000490676 +---------------- Step 310000 ----- CPU = 2972.8929 (sec) ---------------- +TotEng = -3300.1638 KinEng = 637.0428 Temp = 295.1860 +PotEng = -3937.2066 E_bond = 0.2224 E_angle = 0.4649 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.3123 +E_coul = 27070.4963 E_long = -31736.7025 Press = -438.4283 +Volume = 11178.1311 SHAKE stats (type/ave/delta) on step 315000 - 2 0.957011 6.87948e-06 - 2 104.52 0.000565791 ----------------- Step 315000 ----- CPU = 2319.7319 (sec) ---------------- -TotEng = -3268.0024 KinEng = 663.7468 Temp = 307.5598 -PotEng = -3931.7492 E_bond = 1.4139 E_angle = 1.6233 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.5102 -E_coul = 27126.1144 E_long = -31754.4111 Press = -962.6660 -Volume = 10835.1411 + 2 0.956975 6.44445e-06 + 2 104.52 0.000435982 +---------------- Step 315000 ----- CPU = 3021.1348 (sec) ---------------- +TotEng = -3296.0732 KinEng = 647.2876 Temp = 299.9331 +PotEng = -3943.3608 E_bond = 0.0955 E_angle = 0.9996 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.7871 +E_coul = 27058.3446 E_long = -31739.5875 Press = -9.4694 +Volume = 10784.6470 SHAKE stats (type/ave/delta) on step 320000 - 2 0.957034 8.86598e-06 - 2 104.52 0.000540087 ----------------- Step 320000 ----- CPU = 2358.3476 (sec) ---------------- -TotEng = -3272.7785 KinEng = 642.4857 Temp = 297.7081 -PotEng = -3915.2642 E_bond = 1.0749 E_angle = 2.3072 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3632 -E_coul = 27111.7672 E_long = -31752.7767 Press = -189.9988 -Volume = 10841.6254 + 2 0.956966 6.75268e-06 + 2 104.52 0.000790104 +---------------- Step 320000 ----- CPU = 3069.7838 (sec) ---------------- +TotEng = -3299.7223 KinEng = 647.2103 Temp = 299.8973 +PotEng = -3946.9326 E_bond = 0.1039 E_angle = 0.7728 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.6184 +E_coul = 27080.2903 E_long = -31739.7180 Press = -646.8601 +Volume = 10880.1876 SHAKE stats (type/ave/delta) on step 325000 - 2 0.957034 6.33131e-06 - 2 104.52 0.000476344 ----------------- Step 325000 ----- CPU = 2395.8814 (sec) ---------------- -TotEng = -3253.0187 KinEng = 685.1925 Temp = 317.4971 -PotEng = -3938.2112 E_bond = 0.0323 E_angle = 0.8394 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.2118 -E_coul = 27066.8236 E_long = -31754.1183 Press = 250.2347 -Volume = 10864.3579 + 2 0.957028 1.73251e-05 + 2 104.52 0.00151343 +---------------- Step 325000 ----- CPU = 3118.2999 (sec) ---------------- +TotEng = -3332.6281 KinEng = 617.1541 Temp = 285.9702 +PotEng = -3949.7822 E_bond = 0.1253 E_angle = 0.5746 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.6613 +E_coul = 27061.1063 E_long = -31737.2497 Press = -548.1481 +Volume = 11023.1265 SHAKE stats (type/ave/delta) on step 330000 - 2 0.956991 1.30061e-05 - 2 104.52 0.000883522 ----------------- Step 330000 ----- CPU = 2432.9388 (sec) ---------------- -TotEng = -3299.9474 KinEng = 625.7634 Temp = 289.9595 -PotEng = -3925.7108 E_bond = 0.1322 E_angle = 2.1484 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.9125 -E_coul = 27120.3761 E_long = -31756.2800 Press = -840.2011 -Volume = 11158.3077 + 2 0.956978 4.87571e-06 + 2 104.52 0.000452563 +---------------- Step 330000 ----- CPU = 3166.5937 (sec) ---------------- +TotEng = -3295.5778 KinEng = 641.4928 Temp = 297.2480 +PotEng = -3937.0706 E_bond = 0.0800 E_angle = 0.9159 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.0867 +E_coul = 27020.1922 E_long = -31736.3453 Press = 736.6243 +Volume = 11053.4988 SHAKE stats (type/ave/delta) on step 335000 - 2 0.956989 5.40212e-06 - 2 104.52 0.000528757 ----------------- Step 335000 ----- CPU = 2469.8521 (sec) ---------------- -TotEng = -3233.9035 KinEng = 649.4241 Temp = 300.9231 -PotEng = -3883.3276 E_bond = 0.1519 E_angle = 2.1837 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.9938 -E_coul = 27158.2407 E_long = -31753.8976 Press = -347.6210 -Volume = 11134.2615 + 2 0.957005 8.99351e-06 + 2 104.52 0.000633111 +---------------- Step 335000 ----- CPU = 3215.4436 (sec) ---------------- +TotEng = -3295.7008 KinEng = 649.1201 Temp = 300.7822 +PotEng = -3944.8209 E_bond = 0.0264 E_angle = 0.4985 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.1730 +E_coul = 27024.8422 E_long = -31736.3610 Press = 1132.1319 +Volume = 10634.5882 SHAKE stats (type/ave/delta) on step 340000 - 2 0.95704 7.889e-06 - 2 104.52 0.000737009 ----------------- Step 340000 ----- CPU = 2507.5290 (sec) ---------------- -TotEng = -3260.0596 KinEng = 640.4235 Temp = 296.7525 -PotEng = -3900.4831 E_bond = 0.8906 E_angle = 0.9042 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.0949 -E_coul = 27181.7504 E_long = -31755.1233 Press = -1890.1168 -Volume = 11412.4797 + 2 0.957066 7.36676e-06 + 2 104.52 0.000820825 +---------------- Step 340000 ----- CPU = 3263.8025 (sec) ---------------- +TotEng = -3219.7995 KinEng = 629.8161 Temp = 291.8374 +PotEng = -3849.6157 E_bond = 0.2511 E_angle = 0.7575 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 633.5587 +E_coul = 27251.1910 E_long = -31735.3739 Press = -1284.0219 +Volume = 10943.5708 SHAKE stats (type/ave/delta) on step 345000 - 2 0.957001 5.77507e-06 - 2 104.52 0.000612977 ----------------- Step 345000 ----- CPU = 2544.3990 (sec) ---------------- -TotEng = -3221.5756 KinEng = 644.8079 Temp = 298.7841 -PotEng = -3866.3835 E_bond = 0.8934 E_angle = 2.2053 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.6717 -E_coul = 27130.5491 E_long = -31755.7029 Press = 947.8585 -Volume = 10936.3032 + 2 0.957086 5.70767e-06 + 2 104.52 0.000480085 +---------------- Step 345000 ----- CPU = 3312.6746 (sec) ---------------- +TotEng = -3272.5718 KinEng = 643.5958 Temp = 298.2224 +PotEng = -3916.1676 E_bond = 0.4005 E_angle = 0.4802 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.7537 +E_coul = 27068.3347 E_long = -31738.1366 Press = 630.5407 +Volume = 10866.4505 SHAKE stats (type/ave/delta) on step 350000 - 2 0.957046 1.69115e-05 - 2 104.52 0.0015373 ----------------- Step 350000 ----- CPU = 2582.1424 (sec) ---------------- -TotEng = -3265.0765 KinEng = 621.7133 Temp = 288.0828 -PotEng = -3886.7898 E_bond = 0.2209 E_angle = 1.7520 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.9111 -E_coul = 27167.1471 E_long = -31753.8209 Press = -699.9738 -Volume = 11090.2713 + 2 0.957034 8.1037e-06 + 2 104.52 0.000678895 +---------------- Step 350000 ----- CPU = 3361.1880 (sec) ---------------- +TotEng = -3246.4503 KinEng = 666.0288 Temp = 308.6172 +PotEng = -3912.4791 E_bond = 0.6735 E_angle = 2.2950 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.7094 +E_coul = 27115.7893 E_long = -31736.9463 Press = -130.0815 +Volume = 10784.4104 SHAKE stats (type/ave/delta) on step 355000 - 2 0.957019 1.31918e-05 - 2 104.52 0.000894607 ----------------- Step 355000 ----- CPU = 2620.2450 (sec) ---------------- -TotEng = -3344.8691 KinEng = 635.3526 Temp = 294.4028 -PotEng = -3980.2217 E_bond = 0.3820 E_angle = 1.4445 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.5289 -E_coul = 26971.8138 E_long = -31757.3910 Press = 827.4641 -Volume = 10847.8930 + 2 0.956992 8.32623e-06 + 2 104.52 0.000461083 +---------------- Step 355000 ----- CPU = 3410.1952 (sec) ---------------- +TotEng = -3260.4531 KinEng = 648.6160 Temp = 300.5486 +PotEng = -3909.0691 E_bond = 1.2653 E_angle = 1.9640 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.9928 +E_coul = 27073.3959 E_long = -31733.6870 Press = 772.6068 +Volume = 10712.4453 SHAKE stats (type/ave/delta) on step 360000 - 2 0.956939 9.08239e-06 - 2 104.52 0.000707613 ----------------- Step 360000 ----- CPU = 2658.0132 (sec) ---------------- -TotEng = -3281.2924 KinEng = 652.7750 Temp = 302.4758 -PotEng = -3934.0674 E_bond = 0.1885 E_angle = 2.5209 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.7404 -E_coul = 27082.7950 E_long = -31757.3122 Press = 495.4396 -Volume = 10586.9446 + 2 0.957014 6.15488e-06 + 2 104.52 0.000565192 +---------------- Step 360000 ----- CPU = 3459.6268 (sec) ---------------- +TotEng = -3313.4922 KinEng = 635.8635 Temp = 294.6396 +PotEng = -3949.3558 E_bond = 0.2244 E_angle = 0.9055 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.4359 +E_coul = 27003.4670 E_long = -31735.3884 Press = 779.8066 +Volume = 10811.8121 SHAKE stats (type/ave/delta) on step 365000 - 2 0.957026 4.91604e-06 - 2 104.52 0.000393085 ----------------- Step 365000 ----- CPU = 2695.5536 (sec) ---------------- -TotEng = -3315.5025 KinEng = 608.6533 Temp = 282.0312 -PotEng = -3924.1559 E_bond = 0.1287 E_angle = 1.3119 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8385 -E_coul = 27100.3319 E_long = -31756.7669 Press = 144.4068 -Volume = 10837.5768 + 2 0.956992 5.51843e-06 + 2 104.52 0.000478838 +---------------- Step 365000 ----- CPU = 3508.1300 (sec) ---------------- +TotEng = -3285.0488 KinEng = 620.2425 Temp = 287.4012 +PotEng = -3905.2913 E_bond = 0.1308 E_angle = 2.0353 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.5250 +E_coul = 27135.1094 E_long = -31736.0918 Press = -714.0830 +Volume = 10899.2186 SHAKE stats (type/ave/delta) on step 370000 - 2 0.957048 4.38705e-06 - 2 104.52 0.000412479 ----------------- Step 370000 ----- CPU = 2733.1316 (sec) ---------------- -TotEng = -3239.8134 KinEng = 665.0482 Temp = 308.1628 -PotEng = -3904.8616 E_bond = 0.1964 E_angle = 2.2608 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.3439 -E_coul = 27145.4873 E_long = -31754.1500 Press = 72.8942 -Volume = 10898.2036 + 2 0.957001 9.6802e-06 + 2 104.52 0.000959553 +---------------- Step 370000 ----- CPU = 3556.3942 (sec) ---------------- +TotEng = -3292.7576 KinEng = 629.1651 Temp = 291.5357 +PotEng = -3921.9227 E_bond = 0.3077 E_angle = 0.7828 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.8487 +E_coul = 27110.7535 E_long = -31736.6154 Press = -348.4454 +Volume = 10891.9770 SHAKE stats (type/ave/delta) on step 375000 - 2 0.956999 5.49959e-06 - 2 104.52 0.00039719 ----------------- Step 375000 ----- CPU = 2771.5908 (sec) ---------------- -TotEng = -3308.9660 KinEng = 640.9494 Temp = 296.9962 -PotEng = -3949.9154 E_bond = 0.3292 E_angle = 2.0163 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.0293 -E_coul = 27061.1640 E_long = -31754.4542 Press = -226.8278 -Volume = 10844.2446 + 2 0.957019 5.03595e-06 + 2 104.52 0.000408806 +---------------- Step 375000 ----- CPU = 3604.9668 (sec) ---------------- +TotEng = -3346.2108 KinEng = 644.3284 Temp = 298.5619 +PotEng = -3990.5392 E_bond = 1.4167 E_angle = 1.8446 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.9027 +E_coul = 27032.4492 E_long = -31739.1523 Press = -1078.4956 +Volume = 10872.8716 SHAKE stats (type/ave/delta) on step 380000 - 2 0.95701 5.59882e-06 - 2 104.52 0.000376056 ----------------- Step 380000 ----- CPU = 2806.0379 (sec) ---------------- -TotEng = -3310.4065 KinEng = 650.4894 Temp = 301.4167 -PotEng = -3960.8959 E_bond = 0.4555 E_angle = 3.2900 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.8671 -E_coul = 27069.4615 E_long = -31753.9700 Press = -746.2601 -Volume = 10977.2385 + 2 0.957014 6.59509e-06 + 2 104.52 0.000653493 +---------------- Step 380000 ----- CPU = 3653.7141 (sec) ---------------- +TotEng = -3318.2089 KinEng = 659.8605 Temp = 305.7590 +PotEng = -3978.0694 E_bond = 0.9925 E_angle = 2.4501 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2163 +E_coul = 27039.5104 E_long = -31738.2388 Press = -581.8468 +Volume = 10952.4952 SHAKE stats (type/ave/delta) on step 385000 - 2 0.956985 1.40328e-05 - 2 104.52 0.0014466 ----------------- Step 385000 ----- CPU = 2841.4311 (sec) ---------------- -TotEng = -3270.1202 KinEng = 628.4852 Temp = 291.2207 -PotEng = -3898.6053 E_bond = 0.1003 E_angle = 1.6097 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8191 -E_coul = 27092.8749 E_long = -31756.0094 Press = 808.7149 -Volume = 10884.6424 + 2 0.957046 8.61881e-06 + 2 104.52 0.000865287 +---------------- Step 385000 ----- CPU = 3704.0470 (sec) ---------------- +TotEng = -3288.0682 KinEng = 669.5886 Temp = 310.2667 +PotEng = -3957.6568 E_bond = 0.1384 E_angle = 2.4553 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9085 +E_coul = 27026.2168 E_long = -31738.3757 Press = 428.5714 +Volume = 10783.1475 SHAKE stats (type/ave/delta) on step 390000 - 2 0.957061 5.33183e-06 - 2 104.52 0.000449785 ----------------- Step 390000 ----- CPU = 2875.8744 (sec) ---------------- -TotEng = -3291.3178 KinEng = 630.9140 Temp = 292.3461 -PotEng = -3922.2318 E_bond = 0.3651 E_angle = 3.5064 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3364 -E_coul = 27118.2804 E_long = -31753.7200 Press = -744.6425 -Volume = 10940.1509 + 2 0.956979 8.28436e-06 + 2 104.52 0.000851922 +---------------- Step 390000 ----- CPU = 3749.2460 (sec) ---------------- +TotEng = -3290.8859 KinEng = 626.2016 Temp = 290.1625 +PotEng = -3917.0875 E_bond = 0.6045 E_angle = 2.9547 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1380 +E_coul = 27058.7904 E_long = -31735.5751 Press = 107.5843 +Volume = 11233.7445 SHAKE stats (type/ave/delta) on step 395000 - 2 0.956933 6.94951e-06 - 2 104.52 0.00062437 ----------------- Step 395000 ----- CPU = 2909.8306 (sec) ---------------- -TotEng = -3239.3631 KinEng = 656.0951 Temp = 304.0142 -PotEng = -3895.4582 E_bond = 0.9763 E_angle = 2.6058 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.9154 -E_coul = 27109.6672 E_long = -31752.6229 Press = 476.3878 -Volume = 11094.2319 + 2 0.956969 5.49049e-06 + 2 104.52 0.000458352 +---------------- Step 395000 ----- CPU = 3793.8793 (sec) ---------------- +TotEng = -3280.4823 KinEng = 661.6336 Temp = 306.5806 +PotEng = -3942.1159 E_bond = 1.1661 E_angle = 0.7305 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.7926 +E_coul = 27104.5220 E_long = -31737.3270 Press = -969.3715 +Volume = 10738.9832 SHAKE stats (type/ave/delta) on step 400000 - 2 0.956964 6.48954e-06 - 2 104.52 0.000679646 ----------------- Step 400000 ----- CPU = 2944.6725 (sec) ---------------- -TotEng = -3273.8645 KinEng = 662.4783 Temp = 306.9720 -PotEng = -3936.3429 E_bond = 2.4472 E_angle = 2.6844 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.2863 -E_coul = 27078.9607 E_long = -31756.7214 Press = -496.6572 -Volume = 11054.3882 + 2 0.956951 5.86779e-06 + 2 104.52 0.000541001 +---------------- Step 400000 ----- CPU = 3839.3049 (sec) ---------------- +TotEng = -3273.3258 KinEng = 631.2917 Temp = 292.5211 +PotEng = -3904.6175 E_bond = 0.1001 E_angle = 4.5799 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.7905 +E_coul = 27150.8030 E_long = -31734.8910 Press = -1089.0884 +Volume = 11052.8720 SHAKE stats (type/ave/delta) on step 405000 - 2 0.957013 9.64337e-06 - 2 104.52 0.00088894 ----------------- Step 405000 ----- CPU = 2982.2235 (sec) ---------------- -TotEng = -3295.5771 KinEng = 646.4911 Temp = 299.5641 -PotEng = -3942.0682 E_bond = 0.0959 E_angle = 3.4096 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4504 -E_coul = 27064.1636 E_long = -31753.1877 Press = -441.7510 -Volume = 11206.3161 + 2 0.956975 4.63424e-06 + 2 104.52 0.000459991 +---------------- Step 405000 ----- CPU = 3888.5501 (sec) ---------------- +TotEng = -3259.8100 KinEng = 630.1482 Temp = 291.9912 +PotEng = -3889.9582 E_bond = 0.1335 E_angle = 1.8416 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.1188 +E_coul = 27137.9658 E_long = -31735.0178 Press = -260.3248 +Volume = 10941.1107 SHAKE stats (type/ave/delta) on step 410000 - 2 0.957003 1.21235e-05 - 2 104.52 0.00103386 ----------------- Step 410000 ----- CPU = 3019.9551 (sec) ---------------- -TotEng = -3294.1964 KinEng = 644.4048 Temp = 298.5973 -PotEng = -3938.6012 E_bond = 0.1395 E_angle = 3.9530 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9301 -E_coul = 27112.6097 E_long = -31755.2336 Press = -536.2042 -Volume = 10876.7630 + 2 0.957016 6.98333e-06 + 2 104.52 0.000692676 +---------------- Step 410000 ----- CPU = 3937.0589 (sec) ---------------- +TotEng = -3271.0420 KinEng = 632.0459 Temp = 292.8706 +PotEng = -3903.0879 E_bond = 0.1187 E_angle = 2.1870 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.2430 +E_coul = 27105.3953 E_long = -31739.0320 Press = 472.1840 +Volume = 10781.3268 SHAKE stats (type/ave/delta) on step 415000 - 2 0.957025 2.13824e-05 - 2 104.52 0.00122296 ----------------- Step 415000 ----- CPU = 3057.5729 (sec) ---------------- -TotEng = -3287.0296 KinEng = 673.9773 Temp = 312.3003 -PotEng = -3961.0069 E_bond = 2.2910 E_angle = 0.5738 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4687 -E_coul = 27047.0802 E_long = -31752.4205 Press = -236.3499 -Volume = 10912.6309 + 2 0.956951 4.05832e-06 + 2 104.52 0.000370053 +---------------- Step 415000 ----- CPU = 3986.0853 (sec) ---------------- +TotEng = -3252.1724 KinEng = 657.9258 Temp = 304.8625 +PotEng = -3910.0983 E_bond = 0.5271 E_angle = 0.7096 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.0186 +E_coul = 27112.2423 E_long = -31736.5959 Press = 2.9874 +Volume = 10855.6127 SHAKE stats (type/ave/delta) on step 420000 - 2 0.957061 5.65152e-06 - 2 104.52 0.000417754 ----------------- Step 420000 ----- CPU = 3095.3297 (sec) ---------------- -TotEng = -3310.9551 KinEng = 638.5243 Temp = 295.8725 -PotEng = -3949.4794 E_bond = 0.2913 E_angle = 3.5387 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.9894 -E_coul = 27024.7000 E_long = -31754.9988 Press = 810.1937 -Volume = 10899.4817 + 2 0.956953 8.05814e-06 + 2 104.52 0.000738544 +---------------- Step 420000 ----- CPU = 4035.6343 (sec) ---------------- +TotEng = -3373.4114 KinEng = 633.8190 Temp = 293.6922 +PotEng = -4007.2305 E_bond = 1.6560 E_angle = 1.4362 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.0746 +E_coul = 26946.6800 E_long = -31739.0772 Press = 167.4820 +Volume = 10677.2101 SHAKE stats (type/ave/delta) on step 425000 - 2 0.957008 1.50661e-05 - 2 104.52 0.00168786 ----------------- Step 425000 ----- CPU = 3132.1489 (sec) ---------------- -TotEng = -3259.8078 KinEng = 657.0989 Temp = 304.4794 -PotEng = -3916.9067 E_bond = 1.0409 E_angle = 1.5936 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.9751 -E_coul = 27096.5895 E_long = -31753.1058 Press = 8.5201 -Volume = 11064.5286 + 2 0.956984 9.73831e-06 + 2 104.52 0.000870894 +---------------- Step 425000 ----- CPU = 4084.8431 (sec) ---------------- +TotEng = -3249.3321 KinEng = 679.6507 Temp = 314.9292 +PotEng = -3928.9828 E_bond = 0.2302 E_angle = 2.2612 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.7510 +E_coul = 27107.7834 E_long = -31738.0086 Press = -498.9518 +Volume = 10931.1166 SHAKE stats (type/ave/delta) on step 430000 - 2 0.957045 1.0328e-05 - 2 104.52 0.000819243 ----------------- Step 430000 ----- CPU = 3169.5030 (sec) ---------------- -TotEng = -3374.2163 KinEng = 623.6124 Temp = 288.9628 -PotEng = -3997.8288 E_bond = 0.8000 E_angle = 1.5563 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.6500 -E_coul = 26970.6736 E_long = -31757.5087 Press = 186.0473 -Volume = 11012.2383 + 2 0.957043 8.44971e-06 + 2 104.52 0.000573258 +---------------- Step 430000 ----- CPU = 4137.4861 (sec) ---------------- +TotEng = -3281.3727 KinEng = 656.4370 Temp = 304.1727 +PotEng = -3937.8097 E_bond = 1.4310 E_angle = 1.7355 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.8292 +E_coul = 27049.2344 E_long = -31738.0398 Press = 78.5216 +Volume = 10809.6204 SHAKE stats (type/ave/delta) on step 435000 - 2 0.95706 1.44997e-05 - 2 104.52 0.00105059 ----------------- Step 435000 ----- CPU = 3206.5570 (sec) ---------------- -TotEng = -3249.6145 KinEng = 661.9297 Temp = 306.7178 -PotEng = -3911.5442 E_bond = 0.1966 E_angle = 3.2883 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.8639 -E_coul = 27068.5757 E_long = -31754.4687 Press = 729.0619 -Volume = 11076.5627 + 2 0.957017 4.6223e-06 + 2 104.52 0.000495876 +---------------- Step 435000 ----- CPU = 4186.5830 (sec) ---------------- +TotEng = -3242.8309 KinEng = 675.9029 Temp = 313.1926 +PotEng = -3918.7338 E_bond = 0.1696 E_angle = 2.3928 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.4822 +E_coul = 27118.7188 E_long = -31737.4971 Press = -768.2445 +Volume = 10998.1783 SHAKE stats (type/ave/delta) on step 440000 - 2 0.957049 7.72251e-06 - 2 104.52 0.0005877 ----------------- Step 440000 ----- CPU = 3244.2234 (sec) ---------------- -TotEng = -3316.8821 KinEng = 637.4715 Temp = 295.3847 -PotEng = -3954.3537 E_bond = 0.5487 E_angle = 1.9022 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 660.0852 -E_coul = 27136.2837 E_long = -31753.1736 Press = -1633.9263 -Volume = 10859.9282 + 2 0.957011 6.29869e-06 + 2 104.52 0.000457296 +---------------- Step 440000 ----- CPU = 4235.8324 (sec) ---------------- +TotEng = -3246.3175 KinEng = 652.7857 Temp = 302.4808 +PotEng = -3899.1032 E_bond = 0.4741 E_angle = 1.2318 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6523 +E_coul = 27114.0300 E_long = -31733.4915 Press = 54.4052 +Volume = 10767.6215 SHAKE stats (type/ave/delta) on step 445000 - 2 0.956982 5.83494e-06 - 2 104.52 0.000554757 ----------------- Step 445000 ----- CPU = 3282.0313 (sec) ---------------- -TotEng = -3300.8642 KinEng = 641.6951 Temp = 297.3417 -PotEng = -3942.5594 E_bond = 0.9115 E_angle = 1.7748 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7516 -E_coul = 27063.6769 E_long = -31756.6741 Press = -9.1130 -Volume = 10956.0576 + 2 0.957047 7.49404e-06 + 2 104.52 0.000623454 +---------------- Step 445000 ----- CPU = 4285.1727 (sec) ---------------- +TotEng = -3262.0602 KinEng = 660.4567 Temp = 306.0353 +PotEng = -3922.5169 E_bond = 0.3623 E_angle = 2.4148 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.6630 +E_coul = 27061.2358 E_long = -31738.1928 Press = 478.0984 +Volume = 10882.2957 SHAKE stats (type/ave/delta) on step 450000 - 2 0.956999 8.58267e-06 - 2 104.52 0.00055926 ----------------- Step 450000 ----- CPU = 3319.4446 (sec) ---------------- -TotEng = -3365.4658 KinEng = 622.1934 Temp = 288.3052 -PotEng = -3987.6592 E_bond = 0.0890 E_angle = 2.8150 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.4202 -E_coul = 27012.4099 E_long = -31751.3933 Press = -601.8770 -Volume = 11033.6580 + 2 0.956994 1.2224e-05 + 2 104.52 0.00105909 +---------------- Step 450000 ----- CPU = 4333.5508 (sec) ---------------- +TotEng = -3299.0142 KinEng = 613.2751 Temp = 284.1728 +PotEng = -3912.2892 E_bond = 0.3207 E_angle = 2.1195 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.8265 +E_coul = 27063.7890 E_long = -31734.3449 Press = 61.4815 +Volume = 11258.0807 SHAKE stats (type/ave/delta) on step 455000 - 2 0.956993 9.41419e-06 - 2 104.52 0.000941463 ----------------- Step 455000 ----- CPU = 3355.8686 (sec) ---------------- -TotEng = -3310.1548 KinEng = 620.5790 Temp = 287.5572 -PotEng = -3930.7338 E_bond = 0.4508 E_angle = 0.8597 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.3596 -E_coul = 27080.5271 E_long = -31754.9310 Press = 484.0022 -Volume = 10720.7273 + 2 0.956987 6.02372e-06 + 2 104.52 0.0005195 +---------------- Step 455000 ----- CPU = 4382.2615 (sec) ---------------- +TotEng = -3307.7741 KinEng = 648.7607 Temp = 300.6157 +PotEng = -3956.5348 E_bond = 0.9182 E_angle = 2.1642 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1109 +E_coul = 27042.5420 E_long = -31737.2702 Press = -483.1812 +Volume = 11020.0782 SHAKE stats (type/ave/delta) on step 460000 - 2 0.956944 1.02414e-05 - 2 104.52 0.000960727 ----------------- Step 460000 ----- CPU = 3393.6682 (sec) ---------------- -TotEng = -3280.7426 KinEng = 683.7074 Temp = 316.8089 -PotEng = -3964.4500 E_bond = 0.3660 E_angle = 1.4106 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.2781 -E_coul = 27028.3895 E_long = -31754.8942 Press = 208.6524 -Volume = 10900.5548 + 2 0.956987 8.9005e-06 + 2 104.52 0.000669093 +---------------- Step 460000 ----- CPU = 4430.8527 (sec) ---------------- +TotEng = -3343.5339 KinEng = 651.1486 Temp = 301.7222 +PotEng = -3994.6825 E_bond = 0.3370 E_angle = 2.5204 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8258 +E_coul = 26988.3442 E_long = -31736.7100 Press = -390.0611 +Volume = 11142.5047 SHAKE stats (type/ave/delta) on step 465000 - 2 0.957021 4.92406e-06 - 2 104.52 0.000425909 ----------------- Step 465000 ----- CPU = 3431.2279 (sec) ---------------- -TotEng = -3290.2139 KinEng = 647.5458 Temp = 300.0528 -PotEng = -3937.7597 E_bond = 0.2444 E_angle = 1.4438 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.1262 -E_coul = 27107.1800 E_long = -31757.7540 Press = -520.6114 -Volume = 10853.6268 + 2 0.95698 9.78183e-06 + 2 104.52 0.000726445 +---------------- Step 465000 ----- CPU = 4477.9168 (sec) ---------------- +TotEng = -3336.9544 KinEng = 661.8629 Temp = 306.6869 +PotEng = -3998.8173 E_bond = 0.2092 E_angle = 2.4254 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4747 +E_coul = 26990.0166 E_long = -31734.9433 Press = -615.1866 +Volume = 11060.8749 SHAKE stats (type/ave/delta) on step 470000 - 2 0.957025 6.31015e-06 - 2 104.52 0.000617619 ----------------- Step 470000 ----- CPU = 3467.5353 (sec) ---------------- -TotEng = -3295.0274 KinEng = 658.1751 Temp = 304.9781 -PotEng = -3953.2026 E_bond = 0.6146 E_angle = 0.5716 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.1083 -E_coul = 27062.1870 E_long = -31753.6841 Press = -739.2895 -Volume = 11231.4084 + 2 0.956982 5.50053e-06 + 2 104.52 0.000458926 +---------------- Step 470000 ----- CPU = 4524.7762 (sec) ---------------- +TotEng = -3241.6498 KinEng = 637.9878 Temp = 295.6239 +PotEng = -3879.6377 E_bond = 0.3390 E_angle = 0.6506 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2331 +E_coul = 27165.7496 E_long = -31736.6100 Press = -457.2133 +Volume = 11156.7255 SHAKE stats (type/ave/delta) on step 475000 - 2 0.957041 5.04267e-06 - 2 104.52 0.000424294 ----------------- Step 475000 ----- CPU = 3504.6093 (sec) ---------------- -TotEng = -3333.4993 KinEng = 668.6974 Temp = 309.8537 -PotEng = -4002.1967 E_bond = 0.6935 E_angle = 1.8488 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.7205 -E_coul = 27006.4287 E_long = -31756.8883 Press = -405.7717 -Volume = 11037.8569 + 2 0.956975 6.09678e-06 + 2 104.52 0.00060886 +---------------- Step 475000 ----- CPU = 4571.3627 (sec) ---------------- +TotEng = -3322.1178 KinEng = 631.2789 Temp = 292.5152 +PotEng = -3953.3967 E_bond = 0.1151 E_angle = 1.0275 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8916 +E_coul = 27040.4028 E_long = -31735.8337 Press = -346.8495 +Volume = 10985.7074 SHAKE stats (type/ave/delta) on step 480000 - 2 0.956986 5.53525e-06 - 2 104.52 0.000531343 ----------------- Step 480000 ----- CPU = 3541.3146 (sec) ---------------- -TotEng = -3272.7204 KinEng = 645.7883 Temp = 299.2384 -PotEng = -3918.5088 E_bond = 0.5483 E_angle = 1.9818 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.9850 -E_coul = 27116.1302 E_long = -31756.1540 Press = -171.3269 -Volume = 10839.7334 + 2 0.95702 1.11489e-05 + 2 104.52 0.000501159 +---------------- Step 480000 ----- CPU = 4618.8486 (sec) ---------------- +TotEng = -3274.1908 KinEng = 660.4297 Temp = 306.0228 +PotEng = -3934.6205 E_bond = 1.5379 E_angle = 1.5134 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.5003 +E_coul = 27012.4953 E_long = -31735.6675 Press = 1335.5467 +Volume = 10834.8938 SHAKE stats (type/ave/delta) on step 485000 - 2 0.957036 4.97782e-06 - 2 104.52 0.000449578 ----------------- Step 485000 ----- CPU = 3578.0388 (sec) ---------------- -TotEng = -3293.5481 KinEng = 689.1313 Temp = 319.3222 -PotEng = -3982.6794 E_bond = 0.1761 E_angle = 1.7193 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.1866 -E_coul = 26976.1473 E_long = -31755.9087 Press = 926.5384 -Volume = 10835.1328 + 2 0.95699 7.69195e-06 + 2 104.52 0.000668182 +---------------- Step 485000 ----- CPU = 4666.2549 (sec) ---------------- +TotEng = -3262.7448 KinEng = 660.0522 Temp = 305.8479 +PotEng = -3922.7971 E_bond = 0.1804 E_angle = 0.7676 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.0946 +E_coul = 27082.6033 E_long = -31737.4429 Press = -199.4004 +Volume = 11290.7315 SHAKE stats (type/ave/delta) on step 490000 - 2 0.956957 4.63235e-06 - 2 104.52 0.000438128 ----------------- Step 490000 ----- CPU = 3615.3686 (sec) ---------------- -TotEng = -3275.1514 KinEng = 638.5917 Temp = 295.9037 -PotEng = -3913.7432 E_bond = 0.6690 E_angle = 2.4038 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.5815 -E_coul = 27117.8462 E_long = -31753.2437 Press = -139.4337 -Volume = 10971.4327 + 2 0.957051 8.84509e-06 + 2 104.52 0.000808004 +---------------- Step 490000 ----- CPU = 4713.6501 (sec) ---------------- +TotEng = -3344.6546 KinEng = 624.8327 Temp = 289.5282 +PotEng = -3969.4873 E_bond = 0.8212 E_angle = 1.1622 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.3658 +E_coul = 27020.4104 E_long = -31738.2470 Press = 409.6071 +Volume = 10791.8278 SHAKE stats (type/ave/delta) on step 495000 - 2 0.957038 9.7415e-06 - 2 104.52 0.000707589 ----------------- Step 495000 ----- CPU = 3652.9115 (sec) ---------------- -TotEng = -3353.5578 KinEng = 625.6442 Temp = 289.9042 -PotEng = -3979.2020 E_bond = 0.6697 E_angle = 1.1850 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.9741 -E_coul = 27040.9265 E_long = -31752.9573 Press = -658.3439 -Volume = 10787.7025 + 2 0.957044 4.56807e-06 + 2 104.52 0.000419893 +---------------- Step 495000 ----- CPU = 4761.1711 (sec) ---------------- +TotEng = -3271.7087 KinEng = 643.8236 Temp = 298.3280 +PotEng = -3915.5323 E_bond = 0.3438 E_angle = 1.9874 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.3628 +E_coul = 27096.4128 E_long = -31737.6391 Press = -353.4733 +Volume = 11009.7599 SHAKE stats (type/ave/delta) on step 500000 - 2 0.95702 5.18723e-06 - 2 104.52 0.000456801 ----------------- Step 500000 ----- CPU = 3690.7605 (sec) ---------------- -TotEng = -3307.4656 KinEng = 639.2972 Temp = 296.2306 -PotEng = -3946.7628 E_bond = 0.4277 E_angle = 3.4544 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3099 -E_coul = 27038.8196 E_long = -31755.7745 Press = 39.6237 -Volume = 11227.1316 + 2 0.956991 8.63469e-06 + 2 104.52 0.000828753 +---------------- Step 500000 ----- CPU = 4809.9326 (sec) ---------------- +TotEng = -3260.3599 KinEng = 674.6947 Temp = 312.6327 +PotEng = -3935.0546 E_bond = 0.6658 E_angle = 0.5298 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5172 +E_coul = 27087.8301 E_long = -31737.5975 Press = -713.5000 +Volume = 11124.8555 SHAKE stats (type/ave/delta) on step 505000 - 2 0.956957 8.91875e-06 - 2 104.52 0.0007497 ----------------- Step 505000 ----- CPU = 3726.4514 (sec) ---------------- -TotEng = -3334.4652 KinEng = 645.0181 Temp = 298.8815 -PotEng = -3979.4833 E_bond = 0.5315 E_angle = 2.4685 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.6824 -E_coul = 26993.5562 E_long = -31755.7218 Press = 381.2163 -Volume = 10938.1267 + 2 0.957006 5.84627e-06 + 2 104.52 0.000458717 +---------------- Step 505000 ----- CPU = 4857.2273 (sec) ---------------- +TotEng = -3304.2558 KinEng = 653.1391 Temp = 302.6445 +PotEng = -3957.3949 E_bond = 0.5788 E_angle = 1.3818 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.2410 +E_coul = 27005.6537 E_long = -31735.2501 Press = 653.4642 +Volume = 10782.4164 SHAKE stats (type/ave/delta) on step 510000 - 2 0.957072 5.67341e-06 - 2 104.52 0.000585579 ----------------- Step 510000 ----- CPU = 3761.7016 (sec) ---------------- -TotEng = -3325.8744 KinEng = 632.2411 Temp = 292.9610 -PotEng = -3958.1155 E_bond = 0.2705 E_angle = 3.1041 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.8227 -E_coul = 27031.0814 E_long = -31757.3941 Press = 114.8650 -Volume = 10964.9693 + 2 0.957048 4.48921e-06 + 2 104.52 0.000509265 +---------------- Step 510000 ----- CPU = 4904.1629 (sec) ---------------- +TotEng = -3293.6183 KinEng = 659.3135 Temp = 305.5055 +PotEng = -3952.9317 E_bond = 1.6527 E_angle = 1.5647 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.1979 +E_coul = 27019.9663 E_long = -31738.3134 Press = 56.9969 +Volume = 11012.8592 SHAKE stats (type/ave/delta) on step 515000 - 2 0.957039 7.76414e-06 - 2 104.52 0.000471167 ----------------- Step 515000 ----- CPU = 3796.4701 (sec) ---------------- -TotEng = -3306.3357 KinEng = 655.5316 Temp = 303.7531 -PotEng = -3961.8673 E_bond = 0.3533 E_angle = 1.1602 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1655 -E_coul = 27047.5113 E_long = -31754.0575 Press = 235.0550 -Volume = 10732.2492 + 2 0.956967 6.71726e-06 + 2 104.52 0.000541522 +---------------- Step 515000 ----- CPU = 4949.8900 (sec) ---------------- +TotEng = -3242.9252 KinEng = 689.9725 Temp = 319.7120 +PotEng = -3932.8977 E_bond = 0.2898 E_angle = 2.8102 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.0751 +E_coul = 27031.9326 E_long = -31737.0055 Press = 729.9840 +Volume = 10869.6685 SHAKE stats (type/ave/delta) on step 520000 - 2 0.956991 7.98494e-06 - 2 104.52 0.000565143 ----------------- Step 520000 ----- CPU = 3831.7285 (sec) ---------------- -TotEng = -3310.1230 KinEng = 668.6311 Temp = 309.8230 -PotEng = -3978.7541 E_bond = 0.0424 E_angle = 1.6983 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.1287 -E_coul = 27042.6371 E_long = -31755.2606 Press = -401.4078 -Volume = 10980.6258 + 2 0.957013 6.56296e-06 + 2 104.52 0.000501103 +---------------- Step 520000 ----- CPU = 4995.6627 (sec) ---------------- +TotEng = -3293.6638 KinEng = 650.2473 Temp = 301.3046 +PotEng = -3943.9112 E_bond = 0.2120 E_angle = 1.4162 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.7695 +E_coul = 27032.4466 E_long = -31736.7555 Press = 662.8957 +Volume = 10829.7459 SHAKE stats (type/ave/delta) on step 525000 - 2 0.957042 1.12453e-05 - 2 104.52 0.000699653 ----------------- Step 525000 ----- CPU = 3867.2328 (sec) ---------------- -TotEng = -3331.1701 KinEng = 664.4428 Temp = 307.8823 -PotEng = -3995.6128 E_bond = 1.4870 E_angle = 1.0180 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.4958 -E_coul = 26962.5556 E_long = -31754.1693 Press = 517.2126 -Volume = 10883.5285 + 2 0.957036 6.42912e-06 + 2 104.52 0.000452223 +---------------- Step 525000 ----- CPU = 5041.4149 (sec) ---------------- +TotEng = -3330.9128 KinEng = 615.7198 Temp = 285.3056 +PotEng = -3946.6327 E_bond = 0.0431 E_angle = 2.2611 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.2606 +E_coul = 27096.9383 E_long = -31737.1358 Press = -923.1458 +Volume = 11046.6674 SHAKE stats (type/ave/delta) on step 530000 - 2 0.956986 5.48772e-06 - 2 104.52 0.000402976 ----------------- Step 530000 ----- CPU = 3904.2577 (sec) ---------------- -TotEng = -3255.8972 KinEng = 641.1953 Temp = 297.1101 -PotEng = -3897.0925 E_bond = 0.6116 E_angle = 1.1235 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7007 -E_coul = 27122.5972 E_long = -31756.1255 Press = 270.1631 -Volume = 11038.5522 + 2 0.957061 7.95756e-06 + 2 104.52 0.000532457 +---------------- Step 530000 ----- CPU = 5089.6799 (sec) ---------------- +TotEng = -3264.3850 KinEng = 621.3875 Temp = 287.9318 +PotEng = -3885.7725 E_bond = 0.2857 E_angle = 3.1816 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.8664 +E_coul = 27128.0458 E_long = -31735.1521 Press = -288.5803 +Volume = 11139.3826 SHAKE stats (type/ave/delta) on step 535000 - 2 0.956973 7.55777e-06 - 2 104.52 0.000660231 ----------------- Step 535000 ----- CPU = 3941.6070 (sec) ---------------- -TotEng = -3309.2265 KinEng = 668.3789 Temp = 309.7062 -PotEng = -3977.6054 E_bond = 0.4337 E_angle = 1.3280 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8015 -E_coul = 27024.1815 E_long = -31757.3501 Press = 379.1722 -Volume = 10739.1218 + 2 0.957022 7.61916e-06 + 2 104.52 0.000808932 +---------------- Step 535000 ----- CPU = 5137.4779 (sec) ---------------- +TotEng = -3315.0353 KinEng = 641.9741 Temp = 297.4710 +PotEng = -3957.0093 E_bond = 0.4205 E_angle = 1.7196 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.4042 +E_coul = 27071.8316 E_long = -31737.3853 Press = -752.4177 +Volume = 10981.3564 SHAKE stats (type/ave/delta) on step 540000 - 2 0.957012 5.10198e-06 - 2 104.52 0.000575553 ----------------- Step 540000 ----- CPU = 3978.7229 (sec) ---------------- -TotEng = -3236.5308 KinEng = 636.6092 Temp = 294.9851 -PotEng = -3873.1400 E_bond = 0.1946 E_angle = 2.1350 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.3909 -E_coul = 27136.2189 E_long = -31755.0793 Press = 737.4508 -Volume = 10876.1190 + 2 0.956966 1.35687e-05 + 2 104.52 0.00122103 +---------------- Step 540000 ----- CPU = 5184.3433 (sec) ---------------- +TotEng = -3282.7617 KinEng = 648.4848 Temp = 300.4878 +PotEng = -3931.2465 E_bond = 0.7607 E_angle = 0.8254 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.0558 +E_coul = 27025.3485 E_long = -31736.2369 Press = 756.0638 +Volume = 11167.3623 SHAKE stats (type/ave/delta) on step 545000 - 2 0.956986 4.67418e-06 - 2 104.52 0.000397588 ----------------- Step 545000 ----- CPU = 4016.5921 (sec) ---------------- -TotEng = -3320.0224 KinEng = 644.5097 Temp = 298.6459 -PotEng = -3964.5321 E_bond = 0.2260 E_angle = 1.1570 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.5461 -E_coul = 27032.4481 E_long = -31756.9093 Press = -134.6168 -Volume = 11125.4037 + 2 0.956989 1.07362e-05 + 2 104.52 0.000809491 +---------------- Step 545000 ----- CPU = 5232.3061 (sec) ---------------- +TotEng = -3271.6181 KinEng = 677.1060 Temp = 313.7500 +PotEng = -3948.7241 E_bond = 0.2094 E_angle = 1.2737 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.6301 +E_coul = 27054.6852 E_long = -31737.5224 Press = 76.3684 +Volume = 10972.5287 SHAKE stats (type/ave/delta) on step 550000 - 2 0.957016 4.67574e-06 - 2 104.52 0.000391343 ----------------- Step 550000 ----- CPU = 4054.5808 (sec) ---------------- -TotEng = -3343.9917 KinEng = 639.1571 Temp = 296.1657 -PotEng = -3983.1489 E_bond = 0.3175 E_angle = 1.0660 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.7003 -E_coul = 26984.4611 E_long = -31756.6937 Press = 853.2207 -Volume = 10849.2448 + 2 0.957064 7.45279e-06 + 2 104.52 0.000537593 +---------------- Step 550000 ----- CPU = 5279.2731 (sec) ---------------- +TotEng = -3303.0612 KinEng = 659.6100 Temp = 305.6429 +PotEng = -3962.6712 E_bond = 0.1593 E_angle = 1.1800 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.0004 +E_coul = 27020.7271 E_long = -31736.7381 Press = 58.1078 +Volume = 10884.6243 SHAKE stats (type/ave/delta) on step 555000 - 2 0.956964 1.19359e-05 - 2 104.52 0.000765107 ----------------- Step 555000 ----- CPU = 4091.7362 (sec) ---------------- -TotEng = -3246.6961 KinEng = 657.3003 Temp = 304.5727 -PotEng = -3903.9964 E_bond = 0.3758 E_angle = 2.1866 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.0602 -E_coul = 27161.0430 E_long = -31755.6620 Press = -967.9791 -Volume = 11051.3346 + 2 0.95702 1.31433e-05 + 2 104.52 0.000835434 +---------------- Step 555000 ----- CPU = 5326.7542 (sec) ---------------- +TotEng = -3291.0264 KinEng = 654.2868 Temp = 303.1763 +PotEng = -3945.3133 E_bond = 0.4425 E_angle = 0.6121 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.4245 +E_coul = 27031.6705 E_long = -31736.4628 Press = -5.5604 +Volume = 10999.6353 SHAKE stats (type/ave/delta) on step 560000 - 2 0.957007 5.73595e-06 - 2 104.52 0.000599956 ----------------- Step 560000 ----- CPU = 4127.9769 (sec) ---------------- -TotEng = -3290.4107 KinEng = 649.1867 Temp = 300.8131 -PotEng = -3939.5975 E_bond = 0.0987 E_angle = 0.4526 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.7437 -E_coul = 27080.1738 E_long = -31754.0663 Press = 13.1286 -Volume = 10810.8419 + 2 0.956993 6.54949e-06 + 2 104.52 0.000745404 +---------------- Step 560000 ----- CPU = 5375.4073 (sec) ---------------- +TotEng = -3265.6512 KinEng = 642.2693 Temp = 297.6078 +PotEng = -3907.9205 E_bond = 0.4311 E_angle = 1.0226 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.5693 +E_coul = 27151.8338 E_long = -31736.7774 Press = -621.0268 +Volume = 10904.5766 SHAKE stats (type/ave/delta) on step 565000 - 2 0.956988 5.19524e-06 - 2 104.52 0.000513997 ----------------- Step 565000 ----- CPU = 4164.1129 (sec) ---------------- -TotEng = -3299.3691 KinEng = 647.9609 Temp = 300.2451 -PotEng = -3947.3300 E_bond = 0.6967 E_angle = 0.9854 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.4829 -E_coul = 27117.8074 E_long = -31756.3024 Press = -1151.3945 -Volume = 11148.0766 + 2 0.956983 1.5896e-05 + 2 104.52 0.000975904 +---------------- Step 565000 ----- CPU = 5424.1959 (sec) ---------------- +TotEng = -3261.9352 KinEng = 652.9975 Temp = 302.5789 +PotEng = -3914.9328 E_bond = 0.5013 E_angle = 1.0113 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.0568 +E_coul = 27113.9436 E_long = -31736.4457 Press = -595.7914 +Volume = 10934.2760 SHAKE stats (type/ave/delta) on step 570000 - 2 0.956997 7.2677e-06 - 2 104.52 0.000402543 ----------------- Step 570000 ----- CPU = 4200.4411 (sec) ---------------- -TotEng = -3359.9983 KinEng = 617.7216 Temp = 286.2332 -PotEng = -3977.7200 E_bond = 0.6142 E_angle = 2.3204 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.5361 -E_coul = 27073.9701 E_long = -31757.1607 Press = -696.7537 -Volume = 10692.6209 + 2 0.957002 5.52398e-06 + 2 104.52 0.000394741 +---------------- Step 570000 ----- CPU = 5472.9402 (sec) ---------------- +TotEng = -3293.0019 KinEng = 630.9970 Temp = 292.3846 +PotEng = -3923.9989 E_bond = 0.2881 E_angle = 1.6189 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.6072 +E_coul = 27098.7855 E_long = -31735.2985 Press = -703.0074 +Volume = 11057.7729 SHAKE stats (type/ave/delta) on step 575000 - 2 0.956991 4.61885e-06 - 2 104.52 0.000542383 ----------------- Step 575000 ----- CPU = 4236.4646 (sec) ---------------- -TotEng = -3225.9325 KinEng = 674.6229 Temp = 312.5995 -PotEng = -3900.5554 E_bond = 0.1336 E_angle = 0.8238 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.4718 -E_coul = 27078.9630 E_long = -31753.9477 Press = 749.2560 -Volume = 11033.3683 + 2 0.956994 5.23565e-06 + 2 104.52 0.000403578 +---------------- Step 575000 ----- CPU = 5520.3416 (sec) ---------------- +TotEng = -3238.4544 KinEng = 645.8540 Temp = 299.2688 +PotEng = -3884.3084 E_bond = 3.0361 E_angle = 1.5387 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.3341 +E_coul = 27121.2787 E_long = -31737.4961 Press = -486.1457 +Volume = 11173.3613 SHAKE stats (type/ave/delta) on step 580000 - 2 0.957035 1.25419e-05 - 2 104.52 0.00146325 ----------------- Step 580000 ----- CPU = 4273.3416 (sec) ---------------- -TotEng = -3226.1781 KinEng = 648.8126 Temp = 300.6398 -PotEng = -3874.9907 E_bond = 0.9709 E_angle = 1.1713 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.7753 -E_coul = 27179.7289 E_long = -31750.6372 Press = -914.0648 -Volume = 11186.0265 + 2 0.957011 5.03439e-06 + 2 104.52 0.000404145 +---------------- Step 580000 ----- CPU = 5568.9516 (sec) ---------------- +TotEng = -3305.8920 KinEng = 632.6991 Temp = 293.1733 +PotEng = -3938.5911 E_bond = 0.9338 E_angle = 1.8281 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.0542 +E_coul = 27119.0939 E_long = -31739.5011 Press = -1031.8731 +Volume = 10904.9162 SHAKE stats (type/ave/delta) on step 585000 - 2 0.957026 9.19568e-06 - 2 104.52 0.000939688 ----------------- Step 585000 ----- CPU = 4310.3109 (sec) ---------------- -TotEng = -3305.9105 KinEng = 649.4557 Temp = 300.9378 -PotEng = -3955.3663 E_bond = 0.8293 E_angle = 0.6686 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.8275 -E_coul = 27030.6667 E_long = -31755.3583 Press = -249.0625 -Volume = 11249.0541 + 2 0.957022 5.13613e-06 + 2 104.52 0.000597267 +---------------- Step 585000 ----- CPU = 5616.0280 (sec) ---------------- +TotEng = -3349.4541 KinEng = 640.9815 Temp = 297.0111 +PotEng = -3990.4356 E_bond = 0.1689 E_angle = 1.6397 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.5718 +E_coul = 26963.7885 E_long = -31736.6046 Press = 279.5246 +Volume = 10997.4550 SHAKE stats (type/ave/delta) on step 590000 - 2 0.957031 6.21877e-06 - 2 104.52 0.000540494 ----------------- Step 590000 ----- CPU = 4347.1998 (sec) ---------------- -TotEng = -3312.4411 KinEng = 624.5851 Temp = 289.4135 -PotEng = -3937.0263 E_bond = 0.5653 E_angle = 2.5684 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.3617 -E_coul = 27103.8064 E_long = -31756.3281 Press = -522.0725 -Volume = 10901.9492 + 2 0.956999 5.12121e-06 + 2 104.52 0.000428482 +---------------- Step 590000 ----- CPU = 5664.3035 (sec) ---------------- +TotEng = -3304.1872 KinEng = 640.6962 Temp = 296.8789 +PotEng = -3944.8835 E_bond = 0.6694 E_angle = 1.5188 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.7789 +E_coul = 27023.9775 E_long = -31735.8280 Press = 729.6177 +Volume = 10869.8402 SHAKE stats (type/ave/delta) on step 595000 - 2 0.956968 8.81129e-06 - 2 104.52 0.000772954 ----------------- Step 595000 ----- CPU = 4384.6140 (sec) ---------------- -TotEng = -3256.7392 KinEng = 641.4574 Temp = 297.2316 -PotEng = -3898.1966 E_bond = 0.3393 E_angle = 1.3553 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8426 -E_coul = 27102.5520 E_long = -31751.2857 Press = 631.1489 -Volume = 11092.8350 + 2 0.95697 4.76793e-06 + 2 104.52 0.00042217 +---------------- Step 595000 ----- CPU = 5711.9929 (sec) ---------------- +TotEng = -3318.2179 KinEng = 659.9521 Temp = 305.8015 +PotEng = -3978.1700 E_bond = 2.3420 E_angle = 4.3113 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.2758 +E_coul = 27020.0916 E_long = -31738.1906 Press = -733.9966 +Volume = 10919.4034 SHAKE stats (type/ave/delta) on step 600000 - 2 0.956961 5.7513e-06 - 2 104.52 0.000418249 ----------------- Step 600000 ----- CPU = 4421.9539 (sec) ---------------- -TotEng = -3316.1964 KinEng = 626.0758 Temp = 290.1042 -PotEng = -3942.2722 E_bond = 0.8431 E_angle = 0.4571 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.3333 -E_coul = 27097.2686 E_long = -31755.1743 Press = -585.5653 -Volume = 11027.9159 + 2 0.956974 4.81476e-06 + 2 104.52 0.000388134 +---------------- Step 600000 ----- CPU = 5760.5320 (sec) ---------------- +TotEng = -3268.7744 KinEng = 623.1896 Temp = 288.7668 +PotEng = -3891.9639 E_bond = 0.3876 E_angle = 0.4578 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.1592 +E_coul = 27173.9682 E_long = -31738.9367 Press = -1013.3035 +Volume = 10991.0692 SHAKE stats (type/ave/delta) on step 605000 - 2 0.956999 7.94374e-06 - 2 104.52 0.00057956 ----------------- Step 605000 ----- CPU = 4458.5172 (sec) ---------------- -TotEng = -3268.2729 KinEng = 663.1804 Temp = 307.2974 -PotEng = -3931.4534 E_bond = 0.3238 E_angle = 1.1057 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.2380 -E_coul = 27069.7411 E_long = -31755.8619 Press = 352.4436 -Volume = 11118.0779 + 2 0.957001 5.03021e-06 + 2 104.52 0.000602476 +---------------- Step 605000 ----- CPU = 5809.2536 (sec) ---------------- +TotEng = -3298.6954 KinEng = 647.7874 Temp = 300.1647 +PotEng = -3946.4828 E_bond = 0.0425 E_angle = 1.6622 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3288 +E_coul = 27058.3914 E_long = -31737.9076 Press = -312.8014 +Volume = 10953.9862 SHAKE stats (type/ave/delta) on step 610000 - 2 0.957016 1.8979e-05 - 2 104.52 0.000732876 ----------------- Step 610000 ----- CPU = 4495.2911 (sec) ---------------- -TotEng = -3245.7947 KinEng = 640.5613 Temp = 296.8163 -PotEng = -3886.3560 E_bond = 0.1465 E_angle = 1.5691 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.0257 -E_coul = 27111.5660 E_long = -31753.6633 Press = 1045.5855 -Volume = 10681.4762 + 2 0.957087 5.35441e-06 + 2 104.52 0.000446057 +---------------- Step 610000 ----- CPU = 5858.8384 (sec) ---------------- +TotEng = -3262.8429 KinEng = 635.5076 Temp = 294.4746 +PotEng = -3898.3506 E_bond = 0.7113 E_angle = 1.8787 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.7674 +E_coul = 27122.8533 E_long = -31733.5613 Press = -608.9595 +Volume = 11147.1644 SHAKE stats (type/ave/delta) on step 615000 - 2 0.957041 1.23944e-05 - 2 104.52 0.00102002 ----------------- Step 615000 ----- CPU = 4532.6095 (sec) ---------------- -TotEng = -3229.8785 KinEng = 667.8449 Temp = 309.4587 -PotEng = -3897.7234 E_bond = 0.1831 E_angle = 0.9930 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.8629 -E_coul = 27172.1557 E_long = -31752.9181 Press = -768.5414 -Volume = 11016.5712 + 2 0.957015 8.5301e-06 + 2 104.52 0.000944159 +---------------- Step 615000 ----- CPU = 5907.1401 (sec) ---------------- +TotEng = -3313.0552 KinEng = 655.9955 Temp = 303.9681 +PotEng = -3969.0507 E_bond = 0.7572 E_angle = 1.5288 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8674 +E_coul = 27013.3718 E_long = -31738.5760 Press = 316.3048 +Volume = 10829.0191 SHAKE stats (type/ave/delta) on step 620000 - 2 0.956985 5.69708e-06 - 2 104.52 0.000404843 ----------------- Step 620000 ----- CPU = 4569.1803 (sec) ---------------- -TotEng = -3253.8057 KinEng = 677.7209 Temp = 314.0350 -PotEng = -3931.5266 E_bond = 0.2976 E_angle = 1.0816 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.9961 -E_coul = 27089.4982 E_long = -31752.4001 Press = -82.9043 -Volume = 10977.3762 + 2 0.957011 5.68359e-06 + 2 104.52 0.000387917 +---------------- Step 620000 ----- CPU = 5955.7176 (sec) ---------------- +TotEng = -3317.7979 KinEng = 623.2702 Temp = 288.8042 +PotEng = -3941.0681 E_bond = 0.0655 E_angle = 0.7292 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.2170 +E_coul = 27116.9268 E_long = -31737.0066 Press = -1136.6353 +Volume = 10941.0239 SHAKE stats (type/ave/delta) on step 625000 - 2 0.956998 5.08025e-06 - 2 104.52 0.000444709 ----------------- Step 625000 ----- CPU = 4606.8076 (sec) ---------------- -TotEng = -3342.9053 KinEng = 647.6381 Temp = 300.0955 -PotEng = -3990.5434 E_bond = 0.4834 E_angle = 0.7355 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.7068 -E_coul = 27002.7628 E_long = -31756.2319 Press = -43.0648 -Volume = 10859.6148 + 2 0.957084 1.01098e-05 + 2 104.52 0.000837614 +---------------- Step 625000 ----- CPU = 6003.5517 (sec) ---------------- +TotEng = -3242.1027 KinEng = 677.4362 Temp = 313.9030 +PotEng = -3919.5388 E_bond = 0.3099 E_angle = 2.1646 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3097 +E_coul = 27061.7245 E_long = -31734.0474 Press = 453.3772 +Volume = 10921.7687 SHAKE stats (type/ave/delta) on step 630000 - 2 0.957007 5.25865e-06 - 2 104.52 0.000551222 ----------------- Step 630000 ----- CPU = 4641.9340 (sec) ---------------- -TotEng = -3306.3691 KinEng = 634.4478 Temp = 293.9836 -PotEng = -3940.8169 E_bond = 0.0935 E_angle = 0.5404 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8866 -E_coul = 27066.8328 E_long = -31755.1701 Press = -40.0127 -Volume = 11038.1904 + 2 0.95697 7.08786e-06 + 2 104.52 0.000550137 +---------------- Step 630000 ----- CPU = 6048.9977 (sec) ---------------- +TotEng = -3301.7001 KinEng = 614.4080 Temp = 284.6977 +PotEng = -3916.1081 E_bond = 0.3336 E_angle = 1.7334 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.2708 +E_coul = 27079.7654 E_long = -31738.2113 Press = -143.5267 +Volume = 11119.5943 SHAKE stats (type/ave/delta) on step 635000 - 2 0.956974 4.25584e-06 - 2 104.52 0.000364798 ----------------- Step 635000 ----- CPU = 4676.9964 (sec) ---------------- -TotEng = -3335.9941 KinEng = 623.6154 Temp = 288.9641 -PotEng = -3959.6095 E_bond = 0.0996 E_angle = 0.6962 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.7114 -E_coul = 27022.4728 E_long = -31755.5894 Press = 209.1304 -Volume = 11160.9574 + 2 0.95704 4.81999e-06 + 2 104.52 0.00037957 +---------------- Step 635000 ----- CPU = 6095.2725 (sec) ---------------- +TotEng = -3283.1947 KinEng = 663.2851 Temp = 307.3458 +PotEng = -3946.4797 E_bond = 0.0111 E_angle = 3.5488 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6411 +E_coul = 27052.0780 E_long = -31735.7587 Press = -362.7774 +Volume = 11123.9713 SHAKE stats (type/ave/delta) on step 640000 - 2 0.957075 8.29593e-06 - 2 104.52 0.000569557 ----------------- Step 640000 ----- CPU = 4712.8093 (sec) ---------------- -TotEng = -3221.0123 KinEng = 703.3857 Temp = 325.9272 -PotEng = -3924.3979 E_bond = 0.2822 E_angle = 1.1815 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.8438 -E_coul = 27096.5764 E_long = -31754.2819 Press = 125.9967 -Volume = 10782.4200 + 2 0.95697 4.69383e-06 + 2 104.52 0.000447864 +---------------- Step 640000 ----- CPU = 6141.0714 (sec) ---------------- +TotEng = -3229.7935 KinEng = 661.3159 Temp = 306.4334 +PotEng = -3891.1094 E_bond = 0.3129 E_angle = 4.0022 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.6875 +E_coul = 27065.3360 E_long = -31734.4480 Press = 809.7617 +Volume = 10990.2942 SHAKE stats (type/ave/delta) on step 645000 - 2 0.956965 5.49426e-06 - 2 104.52 0.000399089 ----------------- Step 645000 ----- CPU = 4747.5823 (sec) ---------------- -TotEng = -3245.5032 KinEng = 691.3206 Temp = 320.3367 -PotEng = -3936.8238 E_bond = 0.4740 E_angle = 0.3232 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6307 -E_coul = 27091.0522 E_long = -31755.3039 Press = -49.3313 -Volume = 10862.8193 + 2 0.956976 6.49576e-06 + 2 104.52 0.000630388 +---------------- Step 645000 ----- CPU = 6186.9790 (sec) ---------------- +TotEng = -3313.9684 KinEng = 641.7348 Temp = 297.3601 +PotEng = -3955.7032 E_bond = 0.4298 E_angle = 2.8922 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.6185 +E_coul = 27007.6948 E_long = -31736.3386 Press = 432.8490 +Volume = 10841.1593 SHAKE stats (type/ave/delta) on step 650000 - 2 0.956981 5.13144e-06 - 2 104.52 0.000372374 ----------------- Step 650000 ----- CPU = 4782.3515 (sec) ---------------- -TotEng = -3294.2861 KinEng = 636.8828 Temp = 295.1119 -PotEng = -3931.1689 E_bond = 0.0941 E_angle = 0.7744 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.1904 -E_coul = 27110.1905 E_long = -31755.4183 Press = -329.0923 -Volume = 10933.2673 + 2 0.957029 4.8344e-06 + 2 104.52 0.000430669 +---------------- Step 650000 ----- CPU = 6233.0802 (sec) ---------------- +TotEng = -3208.0381 KinEng = 656.3444 Temp = 304.1298 +PotEng = -3864.3825 E_bond = 0.1699 E_angle = 3.0744 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.7112 +E_coul = 27159.3435 E_long = -31738.6814 Press = -121.3845 +Volume = 11204.4302 SHAKE stats (type/ave/delta) on step 655000 - 2 0.957072 5.4284e-06 - 2 104.52 0.000416577 ----------------- Step 655000 ----- CPU = 4819.4299 (sec) ---------------- -TotEng = -3239.7467 KinEng = 674.5992 Temp = 312.5885 -PotEng = -3914.3459 E_bond = 0.1452 E_angle = 0.9646 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9679 -E_coul = 27113.7985 E_long = -31753.2222 Press = -52.5420 -Volume = 11087.8391 + 2 0.957023 7.01449e-06 + 2 104.52 0.000692141 +---------------- Step 655000 ----- CPU = 6281.8413 (sec) ---------------- +TotEng = -3286.9484 KinEng = 660.0441 Temp = 305.8441 +PotEng = -3946.9925 E_bond = 0.4925 E_angle = 1.4769 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.0937 +E_coul = 27055.1500 E_long = -31737.2056 Press = -211.8370 +Volume = 11049.7726 SHAKE stats (type/ave/delta) on step 660000 - 2 0.956985 7.02328e-06 - 2 104.52 0.000442269 ----------------- Step 660000 ----- CPU = 4855.0825 (sec) ---------------- -TotEng = -3297.6403 KinEng = 680.8908 Temp = 315.5038 -PotEng = -3978.5310 E_bond = 0.1228 E_angle = 0.8196 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6423 -E_coul = 27045.7253 E_long = -31751.8409 Press = -386.4976 -Volume = 10832.6391 + 2 0.957018 7.42666e-06 + 2 104.52 0.0006365 +---------------- Step 660000 ----- CPU = 6330.0046 (sec) ---------------- +TotEng = -3272.8930 KinEng = 646.9505 Temp = 299.7769 +PotEng = -3919.8435 E_bond = 0.2306 E_angle = 1.7247 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.2327 +E_coul = 27057.3037 E_long = -31734.3352 Press = 32.9459 +Volume = 11184.5705 SHAKE stats (type/ave/delta) on step 665000 - 2 0.956981 6.96216e-06 - 2 104.52 0.00042887 ----------------- Step 665000 ----- CPU = 4892.3148 (sec) ---------------- -TotEng = -3238.9805 KinEng = 656.7872 Temp = 304.3350 -PotEng = -3895.7678 E_bond = 0.5513 E_angle = 0.8944 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.2359 -E_coul = 27166.8101 E_long = -31755.2594 Press = -699.3609 -Volume = 11216.0590 + 2 0.957074 6.76684e-06 + 2 104.52 0.000684115 +---------------- Step 665000 ----- CPU = 6378.1533 (sec) ---------------- +TotEng = -3284.9055 KinEng = 683.0558 Temp = 316.5070 +PotEng = -3967.9613 E_bond = 0.5619 E_angle = 0.7440 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0797 +E_coul = 27008.9252 E_long = -31734.2722 Press = 68.1396 +Volume = 10930.8499 SHAKE stats (type/ave/delta) on step 670000 - 2 0.957005 8.34615e-06 - 2 104.52 0.000846828 ----------------- Step 670000 ----- CPU = 4929.7016 (sec) ---------------- -TotEng = -3259.6323 KinEng = 673.8181 Temp = 312.2265 -PotEng = -3933.4504 E_bond = 0.0962 E_angle = 0.5876 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5857 -E_coul = 27110.2225 E_long = -31754.9423 Press = -526.2653 -Volume = 10996.5233 + 2 0.957016 1.64372e-05 + 2 104.52 0.00123774 +---------------- Step 670000 ----- CPU = 6427.6088 (sec) ---------------- +TotEng = -3264.3151 KinEng = 669.0073 Temp = 309.9974 +PotEng = -3933.3225 E_bond = 2.1593 E_angle = 1.5556 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9152 +E_coul = 27048.2578 E_long = -31736.2103 Press = -28.3427 +Volume = 11105.5920 SHAKE stats (type/ave/delta) on step 675000 - 2 0.957001 1.51846e-05 - 2 104.52 0.00155654 ----------------- Step 675000 ----- CPU = 4967.3263 (sec) ---------------- -TotEng = -3336.5152 KinEng = 636.3256 Temp = 294.8536 -PotEng = -3972.8407 E_bond = 0.1556 E_angle = 0.6992 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.2616 -E_coul = 27036.1677 E_long = -31755.1248 Press = -187.9481 -Volume = 10890.5244 + 2 0.957017 6.58807e-06 + 2 104.52 0.000599524 +---------------- Step 675000 ----- CPU = 6476.2651 (sec) ---------------- +TotEng = -3346.3335 KinEng = 643.0427 Temp = 297.9662 +PotEng = -3989.3762 E_bond = 0.4879 E_angle = 2.5155 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.1286 +E_coul = 26988.0596 E_long = -31740.5679 Press = 122.9091 +Volume = 10976.3610 SHAKE stats (type/ave/delta) on step 680000 - 2 0.957025 6.51205e-06 - 2 104.52 0.000711936 ----------------- Step 680000 ----- CPU = 5004.0674 (sec) ---------------- -TotEng = -3287.6179 KinEng = 665.2010 Temp = 308.2336 -PotEng = -3952.8189 E_bond = 0.1788 E_angle = 0.3061 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.3126 -E_coul = 27060.0935 E_long = -31755.7099 Press = -102.3497 -Volume = 11039.8356 + 2 0.95701 7.03337e-06 + 2 104.52 0.000466886 +---------------- Step 680000 ----- CPU = 6524.4854 (sec) ---------------- +TotEng = -3276.5446 KinEng = 658.1143 Temp = 304.9499 +PotEng = -3934.6589 E_bond = 1.2394 E_angle = 1.6440 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.1260 +E_coul = 27119.2487 E_long = -31739.9170 Press = -1740.5122 +Volume = 11271.9340 SHAKE stats (type/ave/delta) on step 685000 - 2 0.956948 1.10585e-05 - 2 104.52 0.00140274 ----------------- Step 685000 ----- CPU = 5041.4040 (sec) ---------------- -TotEng = -3267.1875 KinEng = 656.9175 Temp = 304.3953 -PotEng = -3924.1050 E_bond = 0.2764 E_angle = 0.5675 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.5622 -E_coul = 27144.0566 E_long = -31758.5677 Press = -614.7762 -Volume = 10842.5288 + 2 0.957025 1.17754e-05 + 2 104.52 0.00111883 +---------------- Step 685000 ----- CPU = 6572.8343 (sec) ---------------- +TotEng = -3276.4089 KinEng = 653.1273 Temp = 302.6391 +PotEng = -3929.5362 E_bond = 0.2500 E_angle = 2.2196 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.5816 +E_coul = 26997.6477 E_long = -31733.2351 Press = 1268.3477 +Volume = 10896.9503 SHAKE stats (type/ave/delta) on step 690000 - 2 0.957011 1.04622e-05 - 2 104.52 0.000727603 ----------------- Step 690000 ----- CPU = 5078.3156 (sec) ---------------- -TotEng = -3284.4394 KinEng = 640.6518 Temp = 296.8583 -PotEng = -3925.0912 E_bond = 0.2969 E_angle = 0.8703 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.8891 -E_coul = 27082.7594 E_long = -31752.9069 Press = 34.9058 -Volume = 10973.8661 + 2 0.956987 1.0538e-05 + 2 104.52 0.000759119 +---------------- Step 690000 ----- CPU = 6621.5912 (sec) ---------------- +TotEng = -3283.7584 KinEng = 651.5480 Temp = 301.9073 +PotEng = -3935.3064 E_bond = 1.0996 E_angle = 3.0684 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.5772 +E_coul = 27076.7360 E_long = -31737.7876 Press = -452.5598 +Volume = 10912.7155 SHAKE stats (type/ave/delta) on step 695000 - 2 0.956996 9.35521e-06 - 2 104.52 0.000569711 ----------------- Step 695000 ----- CPU = 5115.0889 (sec) ---------------- -TotEng = -3324.0408 KinEng = 638.9460 Temp = 296.0679 -PotEng = -3962.9867 E_bond = 0.0354 E_angle = 0.4791 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.0658 -E_coul = 27027.9533 E_long = -31758.5203 Press = 763.6672 -Volume = 10729.9790 + 2 0.957013 4.97016e-06 + 2 104.52 0.000409833 +---------------- Step 695000 ----- CPU = 6670.5460 (sec) ---------------- +TotEng = -3354.2193 KinEng = 621.4752 Temp = 287.9725 +PotEng = -3975.6946 E_bond = 0.4964 E_angle = 1.4535 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.8801 +E_coul = 26989.7208 E_long = -31737.2454 Press = 319.2131 +Volume = 10925.2025 SHAKE stats (type/ave/delta) on step 700000 - 2 0.957021 1.20439e-05 - 2 104.52 0.00130244 ----------------- Step 700000 ----- CPU = 5151.9890 (sec) ---------------- -TotEng = -3277.3948 KinEng = 652.7576 Temp = 302.4677 -PotEng = -3930.1524 E_bond = 0.1366 E_angle = 0.5364 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.0226 -E_coul = 27098.8257 E_long = -31753.6736 Press = -332.1608 -Volume = 11043.6246 + 2 0.957004 6.54071e-06 + 2 104.52 0.000696233 +---------------- Step 700000 ----- CPU = 6720.7371 (sec) ---------------- +TotEng = -3278.7998 KinEng = 667.0668 Temp = 309.0982 +PotEng = -3945.8666 E_bond = 0.4429 E_angle = 1.5173 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2897 +E_coul = 27029.9037 E_long = -31737.0203 Press = 164.9725 +Volume = 11033.5266 SHAKE stats (type/ave/delta) on step 705000 - 2 0.956943 6.34151e-06 - 2 104.52 0.00047829 ----------------- Step 705000 ----- CPU = 5188.1735 (sec) ---------------- -TotEng = -3317.2083 KinEng = 630.7167 Temp = 292.2547 -PotEng = -3947.9250 E_bond = 0.3313 E_angle = 1.1632 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.8637 -E_coul = 26996.3327 E_long = -31753.6159 Press = 1425.4237 -Volume = 10884.5238 + 2 0.956981 7.78993e-06 + 2 104.52 0.000582881 +---------------- Step 705000 ----- CPU = 6770.3235 (sec) ---------------- +TotEng = -3234.0752 KinEng = 668.3040 Temp = 309.6715 +PotEng = -3902.3792 E_bond = 0.1158 E_angle = 2.8403 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 654.6531 +E_coul = 27179.7770 E_long = -31739.7655 Press = -1190.2588 +Volume = 10922.1230 SHAKE stats (type/ave/delta) on step 710000 - 2 0.956978 4.91973e-06 - 2 104.52 0.000334198 ----------------- Step 710000 ----- CPU = 5224.7329 (sec) ---------------- -TotEng = -3304.5613 KinEng = 655.9011 Temp = 303.9244 -PotEng = -3960.4624 E_bond = 0.2546 E_angle = 0.8111 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8830 -E_coul = 27049.2509 E_long = -31757.6620 Press = 179.1020 -Volume = 10799.6884 + 2 0.957051 5.67787e-06 + 2 104.52 0.000380921 +---------------- Step 710000 ----- CPU = 6819.3175 (sec) ---------------- +TotEng = -3284.8609 KinEng = 637.2246 Temp = 295.2702 +PotEng = -3922.0854 E_bond = 0.2248 E_angle = 1.5491 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2154 +E_coul = 27069.0520 E_long = -31732.1268 Press = -49.2904 +Volume = 10954.1536 SHAKE stats (type/ave/delta) on step 715000 - 2 0.957058 8.29452e-06 - 2 104.52 0.000873708 ----------------- Step 715000 ----- CPU = 5261.5825 (sec) ---------------- -TotEng = -3238.5929 KinEng = 660.8638 Temp = 306.2239 -PotEng = -3899.4566 E_bond = 0.2210 E_angle = 1.6445 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.3322 -E_coul = 27114.1219 E_long = -31748.7762 Press = -266.1785 -Volume = 11207.8825 + 2 0.956991 8.7121e-06 + 2 104.52 0.000679366 +---------------- Step 715000 ----- CPU = 6867.7963 (sec) ---------------- +TotEng = -3278.7391 KinEng = 619.8527 Temp = 287.2206 +PotEng = -3898.5918 E_bond = 0.3434 E_angle = 2.7711 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.2937 +E_coul = 27068.0208 E_long = -31734.0207 Press = 554.1986 +Volume = 11068.1725 SHAKE stats (type/ave/delta) on step 720000 - 2 0.957023 4.32348e-06 - 2 104.52 0.000409075 ----------------- Step 720000 ----- CPU = 5299.1886 (sec) ---------------- -TotEng = -3281.6475 KinEng = 634.2020 Temp = 293.8697 -PotEng = -3915.8496 E_bond = 0.7080 E_angle = 1.2146 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.6699 -E_coul = 27056.7118 E_long = -31756.1539 Press = 1252.1178 -Volume = 10935.3536 + 2 0.956995 6.22077e-06 + 2 104.52 0.000747947 +---------------- Step 720000 ----- CPU = 6916.2763 (sec) ---------------- +TotEng = -3318.2098 KinEng = 659.0284 Temp = 305.3735 +PotEng = -3977.2383 E_bond = 0.3714 E_angle = 0.4646 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0190 +E_coul = 27000.8016 E_long = -31736.8949 Press = 616.1958 +Volume = 10698.1853 SHAKE stats (type/ave/delta) on step 725000 - 2 0.95696 4.67476e-06 - 2 104.52 0.000427121 ----------------- Step 725000 ----- CPU = 5336.4073 (sec) ---------------- -TotEng = -3234.5728 KinEng = 653.6217 Temp = 302.8682 -PotEng = -3888.1946 E_bond = 0.4568 E_angle = 1.4452 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6342 -E_coul = 27133.2552 E_long = -31753.9861 Press = 55.9832 -Volume = 11040.3151 + 2 0.957058 4.38174e-06 + 2 104.52 0.000386026 +---------------- Step 725000 ----- CPU = 6964.0737 (sec) ---------------- +TotEng = -3302.4961 KinEng = 665.1975 Temp = 308.2320 +PotEng = -3967.6936 E_bond = 0.6776 E_angle = 1.3515 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.6150 +E_coul = 27012.7622 E_long = -31737.0999 Press = 307.2345 +Volume = 10753.1960 SHAKE stats (type/ave/delta) on step 730000 - 2 0.957001 1.25431e-05 - 2 104.52 0.000910586 ----------------- Step 730000 ----- CPU = 5372.7512 (sec) ---------------- -TotEng = -3226.8477 KinEng = 683.0330 Temp = 316.4964 -PotEng = -3909.8807 E_bond = 0.4783 E_angle = 1.2352 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.3790 -E_coul = 27141.3233 E_long = -31756.2966 Press = -373.7619 -Volume = 10991.8665 + 2 0.956956 1.12332e-05 + 2 104.52 0.000924574 +---------------- Step 730000 ----- CPU = 7013.1776 (sec) ---------------- +TotEng = -3255.7802 KinEng = 638.4122 Temp = 295.8205 +PotEng = -3894.1924 E_bond = 0.2766 E_angle = 2.2920 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3517 +E_coul = 27115.7489 E_long = -31731.8615 Press = -432.5106 +Volume = 11184.7166 SHAKE stats (type/ave/delta) on step 735000 - 2 0.95708 5.87699e-06 - 2 104.52 0.000572859 ----------------- Step 735000 ----- CPU = 5409.8682 (sec) ---------------- -TotEng = -3327.2967 KinEng = 653.4181 Temp = 302.7738 -PotEng = -3980.7148 E_bond = 0.1156 E_angle = 1.8050 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.2864 -E_coul = 26991.6882 E_long = -31755.6101 Press = 286.8673 -Volume = 11102.6687 + 2 0.956929 4.63001e-06 + 2 104.52 0.000393615 +---------------- Step 735000 ----- CPU = 7060.6269 (sec) ---------------- +TotEng = -3298.8252 KinEng = 643.4151 Temp = 298.1387 +PotEng = -3942.2403 E_bond = 0.0699 E_angle = 2.0700 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.4597 +E_coul = 27001.9739 E_long = -31737.8138 Press = 1297.7263 +Volume = 10843.1396 SHAKE stats (type/ave/delta) on step 740000 - 2 0.956986 8.18609e-06 - 2 104.52 0.000648146 ----------------- Step 740000 ----- CPU = 5446.1827 (sec) ---------------- -TotEng = -3292.2659 KinEng = 612.9611 Temp = 284.0273 -PotEng = -3905.2270 E_bond = 0.8562 E_angle = 1.5777 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.4974 -E_coul = 27125.2648 E_long = -31753.4232 Press = 236.4957 -Volume = 10705.7572 + 2 0.957061 8.20049e-06 + 2 104.52 0.000806496 +---------------- Step 740000 ----- CPU = 7108.2585 (sec) ---------------- +TotEng = -3282.5632 KinEng = 664.8686 Temp = 308.0796 +PotEng = -3947.4317 E_bond = 0.2096 E_angle = 2.2530 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.6050 +E_coul = 27016.5747 E_long = -31738.0740 Press = 607.2162 +Volume = 10850.9363 SHAKE stats (type/ave/delta) on step 745000 - 2 0.956997 1.40266e-05 - 2 104.52 0.000874028 ----------------- Step 745000 ----- CPU = 5483.1792 (sec) ---------------- -TotEng = -3251.7049 KinEng = 654.2502 Temp = 303.1594 -PotEng = -3905.9551 E_bond = 0.2020 E_angle = 1.9429 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.0293 -E_coul = 27150.0022 E_long = -31752.1314 Press = -861.4445 -Volume = 11038.9647 + 2 0.956962 6.1008e-06 + 2 104.52 0.000494443 +---------------- Step 745000 ----- CPU = 7155.6419 (sec) ---------------- +TotEng = -3345.2979 KinEng = 631.8409 Temp = 292.7756 +PotEng = -3977.1388 E_bond = 0.1403 E_angle = 2.0648 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.3539 +E_coul = 26953.6182 E_long = -31737.3159 Press = 776.3186 +Volume = 10848.0790 SHAKE stats (type/ave/delta) on step 750000 - 2 0.957001 6.64246e-06 - 2 104.52 0.00050025 ----------------- Step 750000 ----- CPU = 5520.1797 (sec) ---------------- -TotEng = -3280.9607 KinEng = 660.2096 Temp = 305.9208 -PotEng = -3941.1704 E_bond = 1.1440 E_angle = 0.8896 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.0872 -E_coul = 27072.1564 E_long = -31756.4476 Press = 236.9984 -Volume = 10968.5762 + 2 0.956965 5.29407e-06 + 2 104.52 0.000508209 +---------------- Step 750000 ----- CPU = 7202.7702 (sec) ---------------- +TotEng = -3246.1527 KinEng = 669.3388 Temp = 310.1510 +PotEng = -3915.4916 E_bond = 0.7163 E_angle = 1.3550 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.2558 +E_coul = 27049.6663 E_long = -31736.4851 Press = 607.0295 +Volume = 11037.1321 SHAKE stats (type/ave/delta) on step 755000 - 2 0.956977 1.47569e-05 - 2 104.52 0.00111882 ----------------- Step 755000 ----- CPU = 5554.7832 (sec) ---------------- -TotEng = -3287.1425 KinEng = 626.0881 Temp = 290.1099 -PotEng = -3913.2307 E_bond = 0.6214 E_angle = 1.0591 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.4589 -E_coul = 27107.3292 E_long = -31756.6993 Press = 211.1403 -Volume = 10889.7477 + 2 0.957003 6.45238e-06 + 2 104.52 0.000564112 +---------------- Step 755000 ----- CPU = 7247.4407 (sec) ---------------- +TotEng = -3298.5564 KinEng = 661.6989 Temp = 306.6109 +PotEng = -3960.2553 E_bond = 0.1121 E_angle = 0.9835 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8604 +E_coul = 27037.4775 E_long = -31739.6888 Press = -568.6065 +Volume = 11338.3474 SHAKE stats (type/ave/delta) on step 760000 - 2 0.956951 1.34875e-05 - 2 104.52 0.00103912 ----------------- Step 760000 ----- CPU = 5589.5634 (sec) ---------------- -TotEng = -3305.3392 KinEng = 645.5338 Temp = 299.1205 -PotEng = -3950.8730 E_bond = 0.3754 E_angle = 1.4176 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.0296 -E_coul = 27054.7161 E_long = -31756.4116 Press = 135.1731 -Volume = 10875.4852 + 2 0.957021 7.46608e-06 + 2 104.52 0.0005403 +---------------- Step 760000 ----- CPU = 7291.5192 (sec) ---------------- +TotEng = -3389.3193 KinEng = 627.3220 Temp = 290.6817 +PotEng = -4016.6414 E_bond = 0.6521 E_angle = 0.8405 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.3278 +E_coul = 26938.7699 E_long = -31737.2316 Press = -42.2470 +Volume = 10914.4897 SHAKE stats (type/ave/delta) on step 765000 - 2 0.956991 5.67065e-06 - 2 104.52 0.000419184 ----------------- Step 765000 ----- CPU = 5624.9929 (sec) ---------------- -TotEng = -3295.9626 KinEng = 651.7718 Temp = 302.0109 -PotEng = -3947.7343 E_bond = 0.2151 E_angle = 2.6351 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.9540 -E_coul = 27104.8206 E_long = -31756.3592 Press = -649.8187 -Volume = 10973.3861 + 2 0.957009 1.22038e-05 + 2 104.52 0.000807044 +---------------- Step 765000 ----- CPU = 7335.9343 (sec) ---------------- +TotEng = -3299.8923 KinEng = 665.0735 Temp = 308.1746 +PotEng = -3964.9658 E_bond = 0.1512 E_angle = 1.0361 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1521 +E_coul = 27039.4969 E_long = -31733.8021 Press = -792.9973 +Volume = 11180.3737 SHAKE stats (type/ave/delta) on step 770000 - 2 0.957015 4.39402e-06 - 2 104.52 0.000387527 ----------------- Step 770000 ----- CPU = 5659.8243 (sec) ---------------- -TotEng = -3264.1520 KinEng = 662.9954 Temp = 307.2116 -PotEng = -3927.1474 E_bond = 0.3173 E_angle = 3.4498 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.8258 -E_coul = 27114.5420 E_long = -31756.2822 Press = -1028.4699 -Volume = 11234.0891 + 2 0.957012 1.29767e-05 + 2 104.52 0.00128241 +---------------- Step 770000 ----- CPU = 7380.7982 (sec) ---------------- +TotEng = -3222.0114 KinEng = 679.8626 Temp = 315.0274 +PotEng = -3901.8741 E_bond = 0.2421 E_angle = 2.0487 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.3995 +E_coul = 27085.5848 E_long = -31739.1491 Press = 575.8400 +Volume = 10958.6563 SHAKE stats (type/ave/delta) on step 775000 - 2 0.956931 1.44135e-05 - 2 104.52 0.00200638 ----------------- Step 775000 ----- CPU = 5694.8938 (sec) ---------------- -TotEng = -3309.2356 KinEng = 653.0250 Temp = 302.5917 -PotEng = -3962.2606 E_bond = 0.5544 E_angle = 1.1164 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.9767 -E_coul = 27110.6064 E_long = -31756.5145 Press = -1081.5773 -Volume = 10886.2274 + 2 0.956992 7.31938e-06 + 2 104.52 0.000680309 +---------------- Step 775000 ----- CPU = 7427.0388 (sec) ---------------- +TotEng = -3231.3661 KinEng = 662.2680 Temp = 306.8746 +PotEng = -3893.6341 E_bond = 0.1925 E_angle = 0.8098 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.2409 +E_coul = 27174.8379 E_long = -31739.7151 Press = -685.7856 +Volume = 10853.4303 SHAKE stats (type/ave/delta) on step 780000 - 2 0.957019 5.48851e-06 - 2 104.52 0.000429703 ----------------- Step 780000 ----- CPU = 5732.0054 (sec) ---------------- -TotEng = -3307.4870 KinEng = 646.9672 Temp = 299.7847 -PotEng = -3954.4542 E_bond = 0.1583 E_angle = 4.2893 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.5679 -E_coul = 27056.4922 E_long = -31754.9619 Press = -131.7399 -Volume = 10958.0226 + 2 0.957035 7.48295e-06 + 2 104.52 0.000522718 +---------------- Step 780000 ----- CPU = 7475.2456 (sec) ---------------- +TotEng = -3270.6427 KinEng = 672.9702 Temp = 311.8336 +PotEng = -3943.6129 E_bond = 0.2002 E_angle = 1.0429 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.1150 +E_coul = 27024.4688 E_long = -31738.4399 Press = 973.3971 +Volume = 10756.6906 SHAKE stats (type/ave/delta) on step 785000 - 2 0.957001 9.76551e-06 - 2 104.52 0.000679898 ----------------- Step 785000 ----- CPU = 5769.6866 (sec) ---------------- -TotEng = -3268.5525 KinEng = 660.9873 Temp = 306.2811 -PotEng = -3929.5398 E_bond = 1.2956 E_angle = 1.9074 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.4848 -E_coul = 27100.3230 E_long = -31755.5505 Press = 14.5446 -Volume = 10743.7887 + 2 0.957022 9.01205e-06 + 2 104.52 0.00113895 +---------------- Step 785000 ----- CPU = 7522.2652 (sec) ---------------- +TotEng = -3293.7534 KinEng = 657.6893 Temp = 304.7529 +PotEng = -3951.4428 E_bond = 0.0899 E_angle = 0.5925 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.0464 +E_coul = 27025.6881 E_long = -31739.8598 Press = 319.2660 +Volume = 10880.3234 SHAKE stats (type/ave/delta) on step 790000 - 2 0.95698 7.22633e-06 - 2 104.52 0.000449478 ----------------- Step 790000 ----- CPU = 5807.0861 (sec) ---------------- -TotEng = -3254.9493 KinEng = 651.7623 Temp = 302.0065 -PotEng = -3906.7116 E_bond = 1.1888 E_angle = 3.0147 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.2458 -E_coul = 27121.8769 E_long = -31752.0378 Press = -412.5059 -Volume = 11314.0818 + 2 0.957017 5.4536e-06 + 2 104.52 0.000549055 +---------------- Step 790000 ----- CPU = 7570.6107 (sec) ---------------- +TotEng = -3316.8440 KinEng = 653.3073 Temp = 302.7225 +PotEng = -3970.1513 E_bond = 0.4233 E_angle = 0.5807 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.8673 +E_coul = 26961.6221 E_long = -31739.6446 Press = 1103.9927 +Volume = 11065.1458 SHAKE stats (type/ave/delta) on step 795000 - 2 0.956994 1.15219e-05 - 2 104.52 0.000923337 ----------------- Step 795000 ----- CPU = 5844.4173 (sec) ---------------- -TotEng = -3259.6536 KinEng = 650.5523 Temp = 301.4459 -PotEng = -3910.2059 E_bond = 0.1966 E_angle = 4.9540 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 618.6893 -E_coul = 27219.8926 E_long = -31753.9384 Press = -2299.0972 -Volume = 10975.8685 + 2 0.95699 6.12731e-06 + 2 104.52 0.000446813 +---------------- Step 795000 ----- CPU = 7618.2911 (sec) ---------------- +TotEng = -3335.8827 KinEng = 630.9388 Temp = 292.3576 +PotEng = -3966.8215 E_bond = 0.2410 E_angle = 0.5411 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.7225 +E_coul = 26978.9319 E_long = -31736.2579 Press = 634.6951 +Volume = 11062.8731 SHAKE stats (type/ave/delta) on step 800000 - 2 0.956966 8.53992e-06 - 2 104.52 0.000745407 ----------------- Step 800000 ----- CPU = 5881.5670 (sec) ---------------- -TotEng = -3249.7876 KinEng = 663.7793 Temp = 307.5749 -PotEng = -3913.5669 E_bond = 0.2970 E_angle = 0.9497 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.3369 -E_coul = 27150.1903 E_long = -31755.3408 Press = -563.5687 -Volume = 10998.9815 + 2 0.956948 5.71733e-06 + 2 104.52 0.000421614 +---------------- Step 800000 ----- CPU = 7666.8597 (sec) ---------------- +TotEng = -3288.0924 KinEng = 655.9612 Temp = 303.9522 +PotEng = -3944.0536 E_bond = 0.2339 E_angle = 0.8380 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.6094 +E_coul = 27003.2957 E_long = -31737.0306 Press = 1046.2191 +Volume = 10837.7725 SHAKE stats (type/ave/delta) on step 805000 - 2 0.956942 5.06772e-06 - 2 104.52 0.000444353 ----------------- Step 805000 ----- CPU = 5917.5499 (sec) ---------------- -TotEng = -3326.7756 KinEng = 671.2125 Temp = 311.0192 -PotEng = -3997.9881 E_bond = 0.0486 E_angle = 2.8727 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.6185 -E_coul = 26977.9146 E_long = -31755.4426 Press = 570.8473 -Volume = 10877.9019 + 2 0.957002 8.39664e-06 + 2 104.52 0.000920722 +---------------- Step 805000 ----- CPU = 7715.7931 (sec) ---------------- +TotEng = -3289.4018 KinEng = 683.6638 Temp = 316.7887 +PotEng = -3973.0656 E_bond = 0.1014 E_angle = 1.0547 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.5034 +E_coul = 27029.0379 E_long = -31734.7630 Press = -105.6887 +Volume = 10902.5571 SHAKE stats (type/ave/delta) on step 810000 - 2 0.956982 1.30275e-05 - 2 104.52 0.000651492 ----------------- Step 810000 ----- CPU = 5953.9807 (sec) ---------------- -TotEng = -3248.2224 KinEng = 658.7757 Temp = 305.2564 -PotEng = -3906.9982 E_bond = 0.1537 E_angle = 1.9459 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.4053 -E_coul = 27164.4108 E_long = -31753.9139 Press = -840.7284 -Volume = 11035.2258 + 2 0.956953 4.74593e-06 + 2 104.52 0.000434192 +---------------- Step 810000 ----- CPU = 7764.1302 (sec) ---------------- +TotEng = -3298.0238 KinEng = 673.5094 Temp = 312.0835 +PotEng = -3971.5331 E_bond = 0.2881 E_angle = 1.3703 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.3261 +E_coul = 27094.9642 E_long = -31739.4819 Press = -1307.9122 +Volume = 10987.2298 SHAKE stats (type/ave/delta) on step 815000 - 2 0.957011 4.73521e-06 - 2 104.52 0.000432721 ----------------- Step 815000 ----- CPU = 5990.2579 (sec) ---------------- -TotEng = -3282.0470 KinEng = 663.3676 Temp = 307.3841 -PotEng = -3945.4146 E_bond = 0.3857 E_angle = 1.6599 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.3517 -E_coul = 27062.2911 E_long = -31758.1030 Press = 225.7839 -Volume = 11001.4427 + 2 0.95701 5.37456e-06 + 2 104.52 0.000522758 +---------------- Step 815000 ----- CPU = 7812.3776 (sec) ---------------- +TotEng = -3289.2990 KinEng = 620.4361 Temp = 287.4910 +PotEng = -3909.7351 E_bond = 0.5028 E_angle = 1.1936 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.1027 +E_coul = 27124.3595 E_long = -31737.8937 Press = -688.9604 +Volume = 11038.2239 SHAKE stats (type/ave/delta) on step 820000 - 2 0.956977 6.4622e-06 - 2 104.52 0.000447572 ----------------- Step 820000 ----- CPU = 6026.8126 (sec) ---------------- -TotEng = -3292.0498 KinEng = 639.7692 Temp = 296.4493 -PotEng = -3931.8191 E_bond = 0.0950 E_angle = 2.8829 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.2172 -E_coul = 27097.8372 E_long = -31752.8514 Press = -755.2141 -Volume = 10991.5654 + 2 0.957022 6.76624e-06 + 2 104.52 0.00057461 +---------------- Step 820000 ----- CPU = 7860.4837 (sec) ---------------- +TotEng = -3287.6336 KinEng = 639.0861 Temp = 296.1328 +PotEng = -3926.7197 E_bond = 1.3591 E_angle = 0.7965 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.6624 +E_coul = 27036.1495 E_long = -31737.6872 Press = 269.0462 +Volume = 11052.4172 SHAKE stats (type/ave/delta) on step 825000 - 2 0.95702 6.66672e-06 - 2 104.52 0.000652921 ----------------- Step 825000 ----- CPU = 6063.1489 (sec) ---------------- -TotEng = -3334.1669 KinEng = 640.7233 Temp = 296.8914 -PotEng = -3974.8902 E_bond = 0.6776 E_angle = 0.9734 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9230 -E_coul = 27056.6944 E_long = -31757.1585 Press = -394.9460 -Volume = 10721.3684 + 2 0.957011 6.90808e-06 + 2 104.52 0.000496759 +---------------- Step 825000 ----- CPU = 7908.5296 (sec) ---------------- +TotEng = -3258.9597 KinEng = 649.6553 Temp = 301.0302 +PotEng = -3908.6150 E_bond = 0.6629 E_angle = 0.6272 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0352 +E_coul = 27089.5015 E_long = -31737.4417 Press = 169.6306 +Volume = 10872.1833 SHAKE stats (type/ave/delta) on step 830000 - 2 0.957063 8.84056e-06 - 2 104.52 0.000667367 ----------------- Step 830000 ----- CPU = 6099.4138 (sec) ---------------- -TotEng = -3263.9888 KinEng = 633.5283 Temp = 293.5575 -PotEng = -3897.5171 E_bond = 1.0395 E_angle = 1.4333 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.7679 -E_coul = 27132.3438 E_long = -31755.1017 Press = -599.9689 -Volume = 11177.4439 + 2 0.957028 4.87126e-06 + 2 104.52 0.000441742 +---------------- Step 830000 ----- CPU = 7956.7150 (sec) ---------------- +TotEng = -3290.8151 KinEng = 621.5900 Temp = 288.0256 +PotEng = -3912.4051 E_bond = 0.3467 E_angle = 0.8072 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3415 +E_coul = 27078.7293 E_long = -31736.6298 Press = 459.6902 +Volume = 10967.5523 SHAKE stats (type/ave/delta) on step 835000 - 2 0.957015 1.29548e-05 - 2 104.52 0.00101977 ----------------- Step 835000 ----- CPU = 6136.1579 (sec) ---------------- -TotEng = -3248.1374 KinEng = 674.8681 Temp = 312.7131 -PotEng = -3923.0055 E_bond = 0.7251 E_angle = 1.6139 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.7436 -E_coul = 27038.0070 E_long = -31754.0951 Press = 1276.0059 -Volume = 10852.4168 + 2 0.956977 1.26311e-05 + 2 104.52 0.000883175 +---------------- Step 835000 ----- CPU = 8005.7722 (sec) ---------------- +TotEng = -3332.7526 KinEng = 652.2819 Temp = 302.2473 +PotEng = -3985.0344 E_bond = 0.1658 E_angle = 0.5421 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.0087 +E_coul = 27054.4982 E_long = -31739.2492 Press = -1285.0776 +Volume = 11018.8637 SHAKE stats (type/ave/delta) on step 840000 - 2 0.957025 4.75787e-06 - 2 104.52 0.000423729 ----------------- Step 840000 ----- CPU = 6173.3339 (sec) ---------------- -TotEng = -3292.1738 KinEng = 623.7659 Temp = 289.0339 -PotEng = -3915.9397 E_bond = 0.1029 E_angle = 1.3947 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7915 -E_coul = 27074.8816 E_long = -31755.1104 Press = 727.6412 -Volume = 10943.4737 + 2 0.956994 5.22784e-06 + 2 104.52 0.000370858 +---------------- Step 840000 ----- CPU = 8053.8988 (sec) ---------------- +TotEng = -3278.6601 KinEng = 647.4805 Temp = 300.0225 +PotEng = -3926.1405 E_bond = 0.2156 E_angle = 0.8002 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.2883 +E_coul = 27079.6451 E_long = -31734.0896 Press = -360.3805 +Volume = 10978.8331 SHAKE stats (type/ave/delta) on step 845000 - 2 0.957031 8.67533e-06 - 2 104.52 0.00102029 ----------------- Step 845000 ----- CPU = 6209.7460 (sec) ---------------- -TotEng = -3296.1278 KinEng = 625.4766 Temp = 289.8266 -PotEng = -3921.6044 E_bond = 0.1847 E_angle = 1.4292 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8755 -E_coul = 27098.3866 E_long = -31752.4804 Press = 163.3038 -Volume = 10860.7450 + 2 0.956997 6.30681e-06 + 2 104.52 0.000545786 +---------------- Step 845000 ----- CPU = 8100.8338 (sec) ---------------- +TotEng = -3242.3804 KinEng = 708.8975 Temp = 328.4812 +PotEng = -3951.2779 E_bond = 0.2110 E_angle = 0.7096 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.3072 +E_coul = 27052.9153 E_long = -31738.4209 Press = -142.7411 +Volume = 11081.6934 SHAKE stats (type/ave/delta) on step 850000 - 2 0.957057 9.21228e-06 - 2 104.52 0.000492608 ----------------- Step 850000 ----- CPU = 6246.3540 (sec) ---------------- -TotEng = -3311.0570 KinEng = 648.3267 Temp = 300.4146 -PotEng = -3959.3838 E_bond = 0.0979 E_angle = 0.7108 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.0478 -E_coul = 27018.3802 E_long = -31753.6204 Press = 246.1887 -Volume = 11097.4787 + 2 0.95697 4.35509e-06 + 2 104.52 0.000538615 +---------------- Step 850000 ----- CPU = 8148.0251 (sec) ---------------- +TotEng = -3250.9384 KinEng = 620.8572 Temp = 287.6861 +PotEng = -3871.7955 E_bond = 0.3059 E_angle = 2.3119 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.9315 +E_coul = 27178.5000 E_long = -31735.8447 Press = -423.6776 +Volume = 10810.5041 SHAKE stats (type/ave/delta) on step 855000 - 2 0.956976 1.02759e-05 - 2 104.52 0.000792656 ----------------- Step 855000 ----- CPU = 6284.0582 (sec) ---------------- -TotEng = -3276.1109 KinEng = 636.6487 Temp = 295.0034 -PotEng = -3912.7596 E_bond = 0.4980 E_angle = 1.9658 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.4542 -E_coul = 27137.2384 E_long = -31753.9160 Press = -468.2709 -Volume = 10890.9578 + 2 0.956988 6.30951e-06 + 2 104.52 0.000661022 +---------------- Step 855000 ----- CPU = 8196.1650 (sec) ---------------- +TotEng = -3281.4086 KinEng = 664.1028 Temp = 307.7248 +PotEng = -3945.5114 E_bond = 0.2750 E_angle = 1.3779 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.5011 +E_coul = 27112.2831 E_long = -31736.9485 Press = -1009.5251 +Volume = 10874.5272 SHAKE stats (type/ave/delta) on step 860000 - 2 0.957004 4.61511e-06 - 2 104.52 0.000378163 ----------------- Step 860000 ----- CPU = 6320.4878 (sec) ---------------- -TotEng = -3388.6098 KinEng = 638.5774 Temp = 295.8971 -PotEng = -4027.1872 E_bond = 0.1490 E_angle = 2.1808 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.6309 -E_coul = 27015.5960 E_long = -31754.7440 Press = -1512.0157 -Volume = 10961.1007 + 2 0.957029 2.05088e-05 + 2 104.52 0.00112731 +---------------- Step 860000 ----- CPU = 8243.7795 (sec) ---------------- +TotEng = -3279.7819 KinEng = 659.4686 Temp = 305.5774 +PotEng = -3939.2505 E_bond = 0.1591 E_angle = 1.2732 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.6092 +E_coul = 27082.1299 E_long = -31737.4219 Press = -470.2161 +Volume = 10946.2074 SHAKE stats (type/ave/delta) on step 865000 - 2 0.956987 5.20262e-06 - 2 104.52 0.000514764 ----------------- Step 865000 ----- CPU = 6357.6494 (sec) ---------------- -TotEng = -3287.7057 KinEng = 672.1607 Temp = 311.4586 -PotEng = -3959.8664 E_bond = 1.0146 E_angle = 2.8736 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.0864 -E_coul = 27047.0425 E_long = -31753.8834 Press = 218.3191 -Volume = 10919.8422 + 2 0.956998 1.01752e-05 + 2 104.52 0.0008607 +---------------- Step 865000 ----- CPU = 8292.6407 (sec) ---------------- +TotEng = -3279.8083 KinEng = 615.0923 Temp = 285.0148 +PotEng = -3894.9007 E_bond = 0.1769 E_angle = 0.6190 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7236 +E_coul = 27135.8778 E_long = -31738.2980 Press = -75.9088 +Volume = 10975.8212 SHAKE stats (type/ave/delta) on step 870000 - 2 0.957008 5.2339e-06 - 2 104.52 0.000469507 ----------------- Step 870000 ----- CPU = 6395.0616 (sec) ---------------- -TotEng = -3347.2766 KinEng = 624.3293 Temp = 289.2949 -PotEng = -3971.6058 E_bond = 0.2998 E_angle = 1.5779 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.3636 -E_coul = 27020.0095 E_long = -31755.8566 Press = -60.2873 -Volume = 11033.5336 + 2 0.956998 5.32187e-06 + 2 104.52 0.000408217 +---------------- Step 870000 ----- CPU = 8340.2672 (sec) ---------------- +TotEng = -3225.8720 KinEng = 649.6523 Temp = 301.0289 +PotEng = -3875.5244 E_bond = 0.0977 E_angle = 1.6390 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.0172 +E_coul = 27115.7434 E_long = -31732.0217 Press = 322.4748 +Volume = 11117.3362 SHAKE stats (type/ave/delta) on step 875000 - 2 0.956997 6.85348e-06 - 2 104.52 0.000608245 ----------------- Step 875000 ----- CPU = 6432.3669 (sec) ---------------- -TotEng = -3244.5000 KinEng = 656.6647 Temp = 304.2782 -PotEng = -3901.1647 E_bond = 0.2522 E_angle = 1.9845 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6423 -E_coul = 27094.4737 E_long = -31756.5174 Press = 951.7591 -Volume = 10896.1423 + 2 0.957013 6.18423e-06 + 2 104.52 0.000604736 +---------------- Step 875000 ----- CPU = 8389.2952 (sec) ---------------- +TotEng = -3364.1534 KinEng = 624.7111 Temp = 289.4719 +PotEng = -3988.8646 E_bond = 0.4681 E_angle = 2.7576 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.9771 +E_coul = 27046.9913 E_long = -31737.0587 Press = -1141.1950 +Volume = 10897.3756 SHAKE stats (type/ave/delta) on step 880000 - 2 0.957027 4.45389e-06 - 2 104.52 0.000367104 ----------------- Step 880000 ----- CPU = 6466.2638 (sec) ---------------- -TotEng = -3305.0124 KinEng = 665.4360 Temp = 308.3425 -PotEng = -3970.4483 E_bond = 0.3051 E_angle = 2.7679 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.0371 -E_coul = 27002.7662 E_long = -31756.3246 Press = 296.2050 -Volume = 11118.4335 + 2 0.956991 6.46663e-06 + 2 104.52 0.000537245 +---------------- Step 880000 ----- CPU = 8433.6033 (sec) ---------------- +TotEng = -3301.9155 KinEng = 636.6695 Temp = 295.0130 +PotEng = -3938.5850 E_bond = 0.5516 E_angle = 2.4561 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.9515 +E_coul = 27022.9606 E_long = -31737.5048 Press = 636.4447 +Volume = 11010.0508 SHAKE stats (type/ave/delta) on step 885000 - 2 0.956956 5.71029e-06 - 2 104.52 0.000385382 ----------------- Step 885000 ----- CPU = 6501.2341 (sec) ---------------- -TotEng = -3333.9051 KinEng = 639.3918 Temp = 296.2745 -PotEng = -3973.2970 E_bond = 0.2438 E_angle = 2.1638 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.5204 -E_coul = 26987.6053 E_long = -31754.8303 Press = 841.9818 -Volume = 11015.7721 + 2 0.957048 5.0664e-06 + 2 104.52 0.000428807 +---------------- Step 885000 ----- CPU = 8479.3511 (sec) ---------------- +TotEng = -3251.8333 KinEng = 678.9430 Temp = 314.6012 +PotEng = -3930.7763 E_bond = 0.7314 E_angle = 1.0092 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9125 +E_coul = 27083.0720 E_long = -31739.5013 Press = -210.9877 +Volume = 11092.4612 SHAKE stats (type/ave/delta) on step 890000 - 2 0.956957 5.13711e-06 - 2 104.52 0.000426327 ----------------- Step 890000 ----- CPU = 6535.6719 (sec) ---------------- -TotEng = -3211.8217 KinEng = 654.8586 Temp = 303.4413 -PotEng = -3866.6804 E_bond = 0.3007 E_angle = 1.2357 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.1867 -E_coul = 27136.2575 E_long = -31755.6610 Press = 997.9683 -Volume = 10819.2569 + 2 0.956967 1.22363e-05 + 2 104.52 0.000838771 +---------------- Step 890000 ----- CPU = 8524.4487 (sec) ---------------- +TotEng = -3290.1131 KinEng = 627.2330 Temp = 290.6404 +PotEng = -3917.3461 E_bond = 0.0559 E_angle = 2.6369 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.0026 +E_coul = 27140.4880 E_long = -31740.5295 Press = -1111.5112 +Volume = 11196.1123 SHAKE stats (type/ave/delta) on step 895000 - 2 0.957054 1.19909e-05 - 2 104.52 0.00109314 ----------------- Step 895000 ----- CPU = 6570.5822 (sec) ---------------- -TotEng = -3283.7232 KinEng = 659.9020 Temp = 305.7782 -PotEng = -3943.6253 E_bond = 0.6951 E_angle = 0.9357 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.2330 -E_coul = 27015.9321 E_long = -31756.4211 Press = 1071.6571 -Volume = 10952.7218 + 2 0.956926 4.38118e-06 + 2 104.52 0.000410918 +---------------- Step 895000 ----- CPU = 8569.8437 (sec) ---------------- +TotEng = -3295.6085 KinEng = 642.8138 Temp = 297.8601 +PotEng = -3938.4222 E_bond = 0.0972 E_angle = 2.8671 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.5394 +E_coul = 27116.9160 E_long = -31739.8420 Press = -1185.8053 +Volume = 11066.2420 SHAKE stats (type/ave/delta) on step 900000 - 2 0.957023 5.11253e-06 - 2 104.52 0.000584781 ----------------- Step 900000 ----- CPU = 6604.9601 (sec) ---------------- -TotEng = -3245.4238 KinEng = 669.1693 Temp = 310.0724 -PotEng = -3914.5931 E_bond = 0.2374 E_angle = 0.9758 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1184 -E_coul = 27088.4894 E_long = -31756.4140 Press = 671.2957 -Volume = 10941.6606 + 2 0.956949 1.02306e-05 + 2 104.52 0.000949209 +---------------- Step 900000 ----- CPU = 8615.0221 (sec) ---------------- +TotEng = -3228.6359 KinEng = 670.7519 Temp = 310.8057 +PotEng = -3899.3878 E_bond = 0.2759 E_angle = 1.5286 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.4499 +E_coul = 27098.6645 E_long = -31736.3067 Press = 170.5608 +Volume = 11074.7271 SHAKE stats (type/ave/delta) on step 905000 - 2 0.957006 4.88203e-06 - 2 104.52 0.000418882 ----------------- Step 905000 ----- CPU = 6641.6987 (sec) ---------------- -TotEng = -3191.6880 KinEng = 672.9892 Temp = 311.8424 -PotEng = -3864.6771 E_bond = 0.1105 E_angle = 2.3037 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.3975 -E_coul = 27199.7620 E_long = -31754.2507 Press = -649.8199 -Volume = 11175.1897 + 2 0.957014 6.34117e-06 + 2 104.52 0.000553058 +---------------- Step 905000 ----- CPU = 8661.7247 (sec) ---------------- +TotEng = -3301.5421 KinEng = 630.0059 Temp = 291.9253 +PotEng = -3931.5480 E_bond = 0.1271 E_angle = 4.0464 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6757 +E_coul = 27062.6875 E_long = -31735.0848 Press = -564.2244 +Volume = 11361.0173 SHAKE stats (type/ave/delta) on step 910000 - 2 0.957023 5.81745e-06 - 2 104.52 0.000554187 ----------------- Step 910000 ----- CPU = 6678.1744 (sec) ---------------- -TotEng = -3320.1458 KinEng = 670.9185 Temp = 310.8830 -PotEng = -3991.0643 E_bond = 0.3037 E_angle = 1.0794 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.7819 -E_coul = 27020.0482 E_long = -31756.2776 Press = -270.0476 -Volume = 10986.2764 + 2 0.957042 7.97296e-06 + 2 104.52 0.00071478 +---------------- Step 910000 ----- CPU = 8709.1497 (sec) ---------------- +TotEng = -3265.0280 KinEng = 631.7340 Temp = 292.7261 +PotEng = -3896.7620 E_bond = 0.8414 E_angle = 3.3266 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.5817 +E_coul = 27150.5458 E_long = -31734.0575 Press = -1078.1372 +Volume = 11238.7339 SHAKE stats (type/ave/delta) on step 915000 - 2 0.957058 8.49816e-06 - 2 104.52 0.000638477 ----------------- Step 915000 ----- CPU = 6715.5448 (sec) ---------------- -TotEng = -3328.3630 KinEng = 599.1229 Temp = 277.6151 -PotEng = -3927.4859 E_bond = 0.2293 E_angle = 0.6960 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8352 -E_coul = 27097.1356 E_long = -31756.3820 Press = 67.5607 -Volume = 10944.5065 + 2 0.957008 6.0638e-06 + 2 104.52 0.000394848 +---------------- Step 915000 ----- CPU = 8756.4371 (sec) ---------------- +TotEng = -3276.9166 KinEng = 607.0642 Temp = 281.2948 +PotEng = -3883.9808 E_bond = 0.2513 E_angle = 3.2107 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.6895 +E_coul = 27077.1661 E_long = -31736.2984 Press = 811.6050 +Volume = 11105.9063 SHAKE stats (type/ave/delta) on step 920000 - 2 0.957083 4.68666e-06 - 2 104.52 0.000414215 ----------------- Step 920000 ----- CPU = 6752.6933 (sec) ---------------- -TotEng = -3314.4310 KinEng = 629.6888 Temp = 291.7784 -PotEng = -3944.1198 E_bond = 1.0581 E_angle = 0.7688 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8795 -E_coul = 27058.9268 E_long = -31753.7530 Press = 84.4669 -Volume = 11032.5669 + 2 0.957014 1.1886e-05 + 2 104.52 0.000941672 +---------------- Step 920000 ----- CPU = 8803.7372 (sec) ---------------- +TotEng = -3245.9640 KinEng = 690.6232 Temp = 320.0135 +PotEng = -3936.5872 E_bond = 0.1883 E_angle = 5.1704 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.8823 +E_coul = 27024.7593 E_long = -31738.5875 Press = 950.1347 +Volume = 10882.9322 SHAKE stats (type/ave/delta) on step 925000 - 2 0.956959 7.90284e-06 - 2 104.52 0.000581248 ----------------- Step 925000 ----- CPU = 6789.9151 (sec) ---------------- -TotEng = -3318.5314 KinEng = 634.2583 Temp = 293.8957 -PotEng = -3952.7896 E_bond = 0.0467 E_angle = 3.6606 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8168 -E_coul = 27075.6662 E_long = -31753.9799 Press = -593.5699 -Volume = 11017.8677 + 2 0.957008 1.39777e-05 + 2 104.52 0.00114558 +---------------- Step 925000 ----- CPU = 8851.0983 (sec) ---------------- +TotEng = -3346.7007 KinEng = 660.1737 Temp = 305.9041 +PotEng = -4006.8744 E_bond = 0.1173 E_angle = 4.3787 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9049 +E_coul = 26987.3012 E_long = -31737.5765 Press = -501.2684 +Volume = 11047.5761 SHAKE stats (type/ave/delta) on step 930000 - 2 0.956986 1.44601e-05 - 2 104.52 0.00129813 ----------------- Step 930000 ----- CPU = 6826.4168 (sec) ---------------- -TotEng = -3289.5437 KinEng = 653.7401 Temp = 302.9230 -PotEng = -3943.2838 E_bond = 0.4818 E_angle = 3.4331 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.2523 -E_coul = 27075.6508 E_long = -31754.1018 Press = -193.4563 -Volume = 10944.2868 + 2 0.956989 7.90586e-06 + 2 104.52 0.000633133 +---------------- Step 930000 ----- CPU = 8898.8654 (sec) ---------------- +TotEng = -3274.8723 KinEng = 673.6975 Temp = 312.1706 +PotEng = -3948.5698 E_bond = 1.4125 E_angle = 2.0896 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5839 +E_coul = 27060.4495 E_long = -31737.1053 Press = -701.0177 +Volume = 10995.5894 SHAKE stats (type/ave/delta) on step 935000 - 2 0.957017 6.95816e-06 - 2 104.52 0.000487229 ----------------- Step 935000 ----- CPU = 6863.0562 (sec) ---------------- -TotEng = -3334.0599 KinEng = 625.3012 Temp = 289.7453 -PotEng = -3959.3611 E_bond = 0.1572 E_angle = 2.0563 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.9117 -E_coul = 26995.6427 E_long = -31757.1290 Press = 885.9584 -Volume = 10967.7772 + 2 0.956974 7.35623e-06 + 2 104.52 0.000777435 +---------------- Step 935000 ----- CPU = 8946.9548 (sec) ---------------- +TotEng = -3286.7676 KinEng = 670.0813 Temp = 310.4950 +PotEng = -3956.8489 E_bond = 1.4445 E_angle = 1.9651 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.3329 +E_coul = 27001.4800 E_long = -31739.0714 Press = 923.0676 +Volume = 10704.0916 SHAKE stats (type/ave/delta) on step 940000 - 2 0.957032 4.70317e-06 - 2 104.52 0.000378235 ----------------- Step 940000 ----- CPU = 6900.3022 (sec) ---------------- -TotEng = -3288.2673 KinEng = 658.2358 Temp = 305.0062 -PotEng = -3946.5032 E_bond = 0.3345 E_angle = 1.0219 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4785 -E_coul = 27040.9258 E_long = -31754.2638 Press = 268.0196 -Volume = 11089.8620 + 2 0.957005 6.15451e-06 + 2 104.52 0.000481817 +---------------- Step 940000 ----- CPU = 8994.3801 (sec) ---------------- +TotEng = -3304.1516 KinEng = 650.5215 Temp = 301.4316 +PotEng = -3954.6732 E_bond = 0.2180 E_angle = 2.9361 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.8690 +E_coul = 26959.4166 E_long = -31739.1129 Press = 1408.8192 +Volume = 10962.3428 SHAKE stats (type/ave/delta) on step 945000 - 2 0.957014 4.45084e-06 - 2 104.52 0.000439644 ----------------- Step 945000 ----- CPU = 6937.8837 (sec) ---------------- -TotEng = -3294.8407 KinEng = 660.9842 Temp = 306.2797 -PotEng = -3955.8249 E_bond = 0.4475 E_angle = 1.9362 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.5229 -E_coul = 27108.7983 E_long = -31755.5298 Press = -949.7284 -Volume = 10900.7893 + 2 0.957005 1.45713e-05 + 2 104.52 0.00110087 +---------------- Step 945000 ----- CPU = 9041.2766 (sec) ---------------- +TotEng = -3355.5277 KinEng = 629.3404 Temp = 291.6169 +PotEng = -3984.8681 E_bond = 0.4209 E_angle = 1.1919 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.3721 +E_coul = 26966.0345 E_long = -31734.8875 Press = 337.5400 +Volume = 11165.5566 SHAKE stats (type/ave/delta) on step 950000 - 2 0.956978 5.61267e-06 - 2 104.52 0.00042151 ----------------- Step 950000 ----- CPU = 6973.9197 (sec) ---------------- -TotEng = -3298.9500 KinEng = 636.2630 Temp = 294.8247 -PotEng = -3935.2130 E_bond = 0.1937 E_angle = 1.0413 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.5702 -E_coul = 27020.4045 E_long = -31752.4227 Press = 1763.1060 -Volume = 10811.6967 + 2 0.956961 7.69135e-06 + 2 104.52 0.000459828 +---------------- Step 950000 ----- CPU = 9089.5810 (sec) ---------------- +TotEng = -3315.5906 KinEng = 626.3280 Temp = 290.2211 +PotEng = -3941.9186 E_bond = 0.5921 E_angle = 2.1574 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.8417 +E_coul = 27006.1741 E_long = -31737.6840 Press = 865.6212 +Volume = 11020.0388 SHAKE stats (type/ave/delta) on step 955000 - 2 0.957028 6.34332e-06 - 2 104.52 0.000491263 ----------------- Step 955000 ----- CPU = 7011.3013 (sec) ---------------- -TotEng = -3300.5588 KinEng = 670.7944 Temp = 310.8255 -PotEng = -3971.3533 E_bond = 0.0750 E_angle = 0.4979 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.9569 -E_coul = 27026.0073 E_long = -31754.8904 Press = 283.9634 -Volume = 10824.9067 + 2 0.956951 4.93746e-06 + 2 104.52 0.000464613 +---------------- Step 955000 ----- CPU = 9137.1026 (sec) ---------------- +TotEng = -3282.4133 KinEng = 643.7491 Temp = 298.2935 +PotEng = -3926.1624 E_bond = 0.6634 E_angle = 2.3659 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.3983 +E_coul = 27078.9389 E_long = -31735.5289 Press = -292.7918 +Volume = 11034.7604 SHAKE stats (type/ave/delta) on step 960000 - 2 0.95697 9.86558e-06 - 2 104.52 0.000779398 ----------------- Step 960000 ----- CPU = 7048.9276 (sec) ---------------- -TotEng = -3269.2426 KinEng = 659.5885 Temp = 305.6330 -PotEng = -3928.8312 E_bond = 1.5721 E_angle = 1.6184 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6364 -E_coul = 27105.7688 E_long = -31756.4268 Press = -708.6358 -Volume = 11051.4737 + 2 0.957019 8.23547e-06 + 2 104.52 0.000722152 +---------------- Step 960000 ----- CPU = 9184.6370 (sec) ---------------- +TotEng = -3329.9437 KinEng = 647.3315 Temp = 299.9535 +PotEng = -3977.2752 E_bond = 0.1044 E_angle = 1.3292 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.1131 +E_coul = 27003.7346 E_long = -31736.5565 Press = 205.0574 +Volume = 10943.5162 SHAKE stats (type/ave/delta) on step 965000 - 2 0.956959 7.45549e-06 - 2 104.52 0.000634654 ----------------- Step 965000 ----- CPU = 7085.9992 (sec) ---------------- -TotEng = -3368.6934 KinEng = 664.9660 Temp = 308.1247 -PotEng = -4033.6594 E_bond = 0.1277 E_angle = 0.9058 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.7721 -E_coul = 26985.6738 E_long = -31757.1388 Press = -783.9345 -Volume = 10970.3703 + 2 0.957035 7.69438e-06 + 2 104.52 0.000546706 +---------------- Step 965000 ----- CPU = 9232.9525 (sec) ---------------- +TotEng = -3297.9522 KinEng = 648.6054 Temp = 300.5437 +PotEng = -3946.5576 E_bond = 0.4078 E_angle = 1.0027 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9000 +E_coul = 27042.6133 E_long = -31737.4813 Press = 95.4753 +Volume = 11047.1650 SHAKE stats (type/ave/delta) on step 970000 - 2 0.956976 6.58563e-06 - 2 104.52 0.000589824 ----------------- Step 970000 ----- CPU = 7122.5384 (sec) ---------------- -TotEng = -3267.9441 KinEng = 666.4749 Temp = 308.8239 -PotEng = -3934.4190 E_bond = 0.1223 E_angle = 5.1448 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.4476 -E_coul = 27062.9623 E_long = -31756.0960 Press = 367.6637 -Volume = 10907.7273 + 2 0.957028 4.71097e-06 + 2 104.52 0.000411909 +---------------- Step 970000 ----- CPU = 9281.0199 (sec) ---------------- +TotEng = -3292.7731 KinEng = 654.2089 Temp = 303.1402 +PotEng = -3946.9820 E_bond = 0.6395 E_angle = 0.8750 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8809 +E_coul = 27060.4364 E_long = -31736.8138 Press = -420.5273 +Volume = 11139.2020 SHAKE stats (type/ave/delta) on step 975000 - 2 0.957044 5.4848e-06 - 2 104.52 0.000513358 ----------------- Step 975000 ----- CPU = 7159.1340 (sec) ---------------- -TotEng = -3357.6979 KinEng = 617.1285 Temp = 285.9583 -PotEng = -3974.8265 E_bond = 0.4956 E_angle = 1.3598 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.6085 -E_coul = 26995.5753 E_long = -31757.8658 Press = 538.4969 -Volume = 10854.0459 + 2 0.95694 5.95219e-06 + 2 104.52 0.000641663 +---------------- Step 975000 ----- CPU = 9328.6800 (sec) ---------------- +TotEng = -3303.2285 KinEng = 651.6130 Temp = 301.9374 +PotEng = -3954.8415 E_bond = 0.3041 E_angle = 2.1972 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.5360 +E_coul = 27083.9275 E_long = -31735.8063 Press = -1073.2402 +Volume = 11032.2037 SHAKE stats (type/ave/delta) on step 980000 - 2 0.957068 5.44726e-06 - 2 104.52 0.000469252 ----------------- Step 980000 ----- CPU = 7195.6377 (sec) ---------------- -TotEng = -3300.5116 KinEng = 678.4602 Temp = 314.3775 -PotEng = -3978.9718 E_bond = 0.9084 E_angle = 3.2985 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2936 -E_coul = 27014.3063 E_long = -31755.7786 Press = -224.9056 -Volume = 11037.7346 + 2 0.957021 7.49724e-06 + 2 104.52 0.000559835 +---------------- Step 980000 ----- CPU = 9377.1014 (sec) ---------------- +TotEng = -3321.1447 KinEng = 637.4992 Temp = 295.3975 +PotEng = -3958.6438 E_bond = 1.7288 E_angle = 1.6331 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.0251 +E_coul = 27022.8347 E_long = -31737.8654 Press = 128.6937 +Volume = 10860.4600 SHAKE stats (type/ave/delta) on step 985000 - 2 0.95701 4.93013e-06 - 2 104.52 0.000458501 ----------------- Step 985000 ----- CPU = 7231.9521 (sec) ---------------- -TotEng = -3272.7212 KinEng = 655.3941 Temp = 303.6894 -PotEng = -3928.1152 E_bond = 0.1879 E_angle = 1.3857 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1392 -E_coul = 27079.4299 E_long = -31753.2579 Press = 135.5520 -Volume = 10960.9526 + 2 0.957057 9.07812e-06 + 2 104.52 0.00055691 +---------------- Step 985000 ----- CPU = 9425.0169 (sec) ---------------- +TotEng = -3313.6900 KinEng = 647.6935 Temp = 300.1212 +PotEng = -3961.3834 E_bond = 0.5087 E_angle = 5.1097 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.1039 +E_coul = 26969.2267 E_long = -31735.3325 Press = 953.4608 +Volume = 11017.0461 SHAKE stats (type/ave/delta) on step 990000 - 2 0.957052 9.54618e-06 - 2 104.52 0.00103069 ----------------- Step 990000 ----- CPU = 7268.4866 (sec) ---------------- -TotEng = -3290.8170 KinEng = 672.2259 Temp = 311.4888 -PotEng = -3963.0429 E_bond = 0.1773 E_angle = 0.5978 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.9364 -E_coul = 26997.2882 E_long = -31757.0425 Press = 1324.6371 -Volume = 10892.8421 + 2 0.956972 6.21376e-06 + 2 104.52 0.00043264 +---------------- Step 990000 ----- CPU = 9472.4713 (sec) ---------------- +TotEng = -3336.8315 KinEng = 652.0223 Temp = 302.1270 +PotEng = -3988.8537 E_bond = 1.3202 E_angle = 2.1224 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.3711 +E_coul = 27026.6294 E_long = -31737.2968 Press = -1065.7016 +Volume = 11105.3010 SHAKE stats (type/ave/delta) on step 995000 - 2 0.957007 4.64106e-06 - 2 104.52 0.000373756 ----------------- Step 995000 ----- CPU = 7305.1535 (sec) ---------------- -TotEng = -3262.7966 KinEng = 640.2266 Temp = 296.6612 -PotEng = -3903.0231 E_bond = 0.0934 E_angle = 2.0591 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.6114 -E_coul = 27103.2660 E_long = -31750.0529 Press = 368.6217 -Volume = 10962.4172 + 2 0.956948 8.57563e-06 + 2 104.52 0.000830853 +---------------- Step 995000 ----- CPU = 9520.6648 (sec) ---------------- +TotEng = -3275.1751 KinEng = 663.3221 Temp = 307.3630 +PotEng = -3938.4973 E_bond = 0.4061 E_angle = 1.8870 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6376 +E_coul = 27037.8928 E_long = -31736.3208 Press = 528.9071 +Volume = 11045.4295 SHAKE stats (type/ave/delta) on step 1000000 - 2 0.956981 7.63919e-06 - 2 104.52 0.000748422 ----------------- Step 1000000 ----- CPU = 7342.5281 (sec) ---------------- -TotEng = -3326.0562 KinEng = 667.4321 Temp = 309.2675 -PotEng = -3993.4883 E_bond = 0.3715 E_angle = 1.0973 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 668.4301 -E_coul = 27093.5989 E_long = -31756.9861 Press = -1714.0715 -Volume = 10849.2648 + 2 0.957007 5.54954e-06 + 2 104.52 0.000463788 +---------------- Step 1000000 ----- CPU = 9568.7392 (sec) ---------------- +TotEng = -3260.7980 KinEng = 660.8686 Temp = 306.2261 +PotEng = -3921.6666 E_bond = 0.7413 E_angle = 2.8457 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7691 +E_coul = 27062.1731 E_long = -31737.1958 Press = 251.8723 +Volume = 11125.5138 SHAKE stats (type/ave/delta) on step 1005000 - 2 0.95699 5.50073e-06 - 2 104.52 0.000509048 ----------------- Step 1005000 ----- CPU = 7379.3264 (sec) ---------------- -TotEng = -3292.6326 KinEng = 626.0268 Temp = 290.0815 -PotEng = -3918.6593 E_bond = 0.1543 E_angle = 0.5225 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.1064 -E_coul = 27071.5685 E_long = -31757.0110 Press = 972.2161 -Volume = 10801.0908 + 2 0.957004 4.73359e-06 + 2 104.52 0.000360476 +---------------- Step 1005000 ----- CPU = 9614.5107 (sec) ---------------- +TotEng = -3243.0693 KinEng = 625.0862 Temp = 289.6457 +PotEng = -3868.1555 E_bond = 0.0565 E_angle = 1.2994 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 663.4016 +E_coul = 27203.3106 E_long = -31736.2236 Press = -575.5099 +Volume = 10774.4674 SHAKE stats (type/ave/delta) on step 1010000 - 2 0.956958 7.71021e-06 - 2 104.52 0.000848294 ----------------- Step 1010000 ----- CPU = 7414.8050 (sec) ---------------- -TotEng = -3289.5184 KinEng = 620.2536 Temp = 287.4064 -PotEng = -3909.7720 E_bond = 0.2838 E_angle = 1.6696 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.8652 -E_coul = 27102.0314 E_long = -31756.6221 Press = 176.4398 -Volume = 11137.3019 + 2 0.956957 5.82599e-06 + 2 104.52 0.000529176 +---------------- Step 1010000 ----- CPU = 9660.6586 (sec) ---------------- +TotEng = -3303.8282 KinEng = 635.5026 Temp = 294.4723 +PotEng = -3939.3308 E_bond = 0.5630 E_angle = 2.6849 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.7526 +E_coul = 27077.2639 E_long = -31734.5953 Press = -390.3934 +Volume = 10714.3806 SHAKE stats (type/ave/delta) on step 1015000 - 2 0.957016 6.35284e-06 - 2 104.52 0.0005243 ----------------- Step 1015000 ----- CPU = 7449.7903 (sec) ---------------- -TotEng = -3251.5108 KinEng = 671.6652 Temp = 311.2289 -PotEng = -3923.1760 E_bond = 0.2286 E_angle = 1.4930 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.4091 -E_coul = 27132.7032 E_long = -31755.0097 Press = -740.7657 -Volume = 10869.2939 + 2 0.956966 7.35555e-06 + 2 104.52 0.000565215 +---------------- Step 1015000 ----- CPU = 9705.9291 (sec) ---------------- +TotEng = -3317.8611 KinEng = 633.5311 Temp = 293.5588 +PotEng = -3951.3922 E_bond = 0.3868 E_angle = 1.0219 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6930 +E_coul = 27025.9256 E_long = -31737.4195 Press = 293.6837 +Volume = 10985.1789 SHAKE stats (type/ave/delta) on step 1020000 - 2 0.956991 6.7814e-06 - 2 104.52 0.000503681 ----------------- Step 1020000 ----- CPU = 7485.6632 (sec) ---------------- -TotEng = -3295.0006 KinEng = 635.0752 Temp = 294.2743 -PotEng = -3930.0758 E_bond = 0.0587 E_angle = 0.3460 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.5529 -E_coul = 27094.6643 E_long = -31753.6977 Press = -323.4420 -Volume = 11195.7261 + 2 0.956998 6.03469e-06 + 2 104.52 0.000440294 +---------------- Step 1020000 ----- CPU = 9751.4912 (sec) ---------------- +TotEng = -3306.4136 KinEng = 630.1834 Temp = 292.0075 +PotEng = -3936.5970 E_bond = 0.0503 E_angle = 1.2261 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.1130 +E_coul = 27063.0032 E_long = -31738.9896 Press = -20.9973 +Volume = 10946.5756 SHAKE stats (type/ave/delta) on step 1025000 - 2 0.957016 6.27177e-06 - 2 104.52 0.000430166 ----------------- Step 1025000 ----- CPU = 7520.9765 (sec) ---------------- -TotEng = -3285.0456 KinEng = 669.3757 Temp = 310.1681 -PotEng = -3954.4213 E_bond = 0.3682 E_angle = 1.8174 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.3167 -E_coul = 27008.7684 E_long = -31755.6920 Press = 1605.6665 -Volume = 10684.7419 + 2 0.957008 6.28887e-06 + 2 104.52 0.000448234 +---------------- Step 1025000 ----- CPU = 9797.3972 (sec) ---------------- +TotEng = -3317.8121 KinEng = 643.2409 Temp = 298.0580 +PotEng = -3961.0529 E_bond = 0.3067 E_angle = 1.5793 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.6787 +E_coul = 27020.7396 E_long = -31739.3572 Press = 273.0853 +Volume = 10859.5508 SHAKE stats (type/ave/delta) on step 1030000 - 2 0.957044 9.88542e-06 - 2 104.52 0.000819832 ----------------- Step 1030000 ----- CPU = 7557.4400 (sec) ---------------- -TotEng = -3264.9821 KinEng = 665.9698 Temp = 308.5899 -PotEng = -3930.9519 E_bond = 0.3066 E_angle = 1.1215 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.6064 -E_coul = 27151.9000 E_long = -31755.8863 Press = -1428.4708 -Volume = 11128.7945 + 2 0.956999 5.88788e-06 + 2 104.52 0.000411443 +---------------- Step 1030000 ----- CPU = 9845.5538 (sec) ---------------- +TotEng = -3297.3530 KinEng = 671.1996 Temp = 311.0132 +PotEng = -3968.5526 E_bond = 0.0871 E_angle = 1.1335 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.5228 +E_coul = 27009.7133 E_long = -31735.0092 Press = -150.5074 +Volume = 11066.4467 SHAKE stats (type/ave/delta) on step 1035000 - 2 0.957051 1.13603e-05 - 2 104.52 0.000969377 ----------------- Step 1035000 ----- CPU = 7593.7239 (sec) ---------------- -TotEng = -3300.5170 KinEng = 656.9422 Temp = 304.4068 -PotEng = -3957.4593 E_bond = 0.1755 E_angle = 1.9957 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.7371 -E_coul = 27086.1527 E_long = -31753.5203 Press = -536.0576 -Volume = 10961.8140 + 2 0.956977 6.29483e-06 + 2 104.52 0.000444923 +---------------- Step 1035000 ----- CPU = 9893.5984 (sec) ---------------- +TotEng = -3240.9994 KinEng = 656.5957 Temp = 304.2462 +PotEng = -3897.5951 E_bond = 0.5996 E_angle = 2.7297 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.5337 +E_coul = 27132.1087 E_long = -31737.5668 Press = -750.2327 +Volume = 11126.1710 SHAKE stats (type/ave/delta) on step 1040000 - 2 0.956996 7.08595e-06 - 2 104.52 0.000597073 ----------------- Step 1040000 ----- CPU = 7631.2081 (sec) ---------------- -TotEng = -3301.8127 KinEng = 660.6929 Temp = 306.1447 -PotEng = -3962.5055 E_bond = 0.1465 E_angle = 2.0620 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7897 -E_coul = 27052.3821 E_long = -31751.8858 Press = -360.8842 -Volume = 10983.3214 + 2 0.957027 4.81972e-06 + 2 104.52 0.000449818 +---------------- Step 1040000 ----- CPU = 9941.1010 (sec) ---------------- +TotEng = -3376.0888 KinEng = 612.4407 Temp = 283.7861 +PotEng = -3988.5295 E_bond = 1.2543 E_angle = 0.6201 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6453 +E_coul = 27014.0042 E_long = -31736.0534 Press = -440.8660 +Volume = 11051.6949 SHAKE stats (type/ave/delta) on step 1045000 - 2 0.957037 8.40093e-06 - 2 104.52 0.000607274 ----------------- Step 1045000 ----- CPU = 7667.7614 (sec) ---------------- -TotEng = -3273.5929 KinEng = 671.0727 Temp = 310.9544 -PotEng = -3944.6657 E_bond = 0.1340 E_angle = 0.3723 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.7621 -E_coul = 27086.1078 E_long = -31752.0419 Press = -449.4162 -Volume = 10956.4636 + 2 0.957051 5.8631e-06 + 2 104.52 0.000576858 +---------------- Step 1045000 ----- CPU = 9988.8730 (sec) ---------------- +TotEng = -3281.4002 KinEng = 643.6426 Temp = 298.2441 +PotEng = -3925.0428 E_bond = 1.0501 E_angle = 1.2498 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.5716 +E_coul = 27069.5368 E_long = -31738.4511 Press = 1108.4422 +Volume = 10423.1733 SHAKE stats (type/ave/delta) on step 1050000 - 2 0.95695 4.50142e-06 - 2 104.52 0.000524561 ----------------- Step 1050000 ----- CPU = 7704.6453 (sec) ---------------- -TotEng = -3263.4117 KinEng = 667.6090 Temp = 309.3494 -PotEng = -3931.0206 E_bond = 0.3986 E_angle = 1.2110 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.8456 -E_coul = 27055.5973 E_long = -31757.0732 Press = 651.6412 -Volume = 11027.2130 + 2 0.956952 7.27422e-06 + 2 104.52 0.000761965 +---------------- Step 1050000 ----- CPU = 10036.6576 (sec) ---------------- +TotEng = -3332.5758 KinEng = 620.9359 Temp = 287.7225 +PotEng = -3953.5117 E_bond = 0.0852 E_angle = 1.0609 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.8356 +E_coul = 27009.8686 E_long = -31738.3620 Press = 303.3586 +Volume = 11089.0695 SHAKE stats (type/ave/delta) on step 1055000 - 2 0.956951 4.77016e-06 - 2 104.52 0.000470794 ----------------- Step 1055000 ----- CPU = 7740.9005 (sec) ---------------- -TotEng = -3306.6640 KinEng = 676.8687 Temp = 313.6401 -PotEng = -3983.5327 E_bond = 0.5836 E_angle = 0.7701 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.8441 -E_coul = 27054.2067 E_long = -31749.9372 Press = -1236.5910 -Volume = 11195.0495 + 2 0.956978 6.97073e-06 + 2 104.52 0.000441225 +---------------- Step 1055000 ----- CPU = 10084.1742 (sec) ---------------- +TotEng = -3329.2569 KinEng = 617.1730 Temp = 285.9789 +PotEng = -3946.4299 E_bond = 0.7545 E_angle = 1.1746 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.2637 +E_coul = 27064.4115 E_long = -31737.0342 Press = -746.4444 +Volume = 11114.0076 SHAKE stats (type/ave/delta) on step 1060000 - 2 0.956954 4.34704e-06 - 2 104.52 0.000385266 ----------------- Step 1060000 ----- CPU = 7777.8454 (sec) ---------------- -TotEng = -3306.9408 KinEng = 648.9853 Temp = 300.7198 -PotEng = -3955.9261 E_bond = 0.0905 E_angle = 1.1747 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.9186 -E_coul = 27036.0183 E_long = -31757.1281 Press = 443.2736 -Volume = 10977.1767 + 2 0.956963 5.90448e-06 + 2 104.52 0.000474112 +---------------- Step 1060000 ----- CPU = 10132.1678 (sec) ---------------- +TotEng = -3345.9111 KinEng = 615.3875 Temp = 285.1516 +PotEng = -3961.2986 E_bond = 0.0904 E_angle = 3.1551 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0075 +E_coul = 27044.4020 E_long = -31735.9536 Press = -365.7406 +Volume = 11048.8572 SHAKE stats (type/ave/delta) on step 1065000 - 2 0.956979 4.99911e-06 - 2 104.52 0.00039003 ----------------- Step 1065000 ----- CPU = 7814.8853 (sec) ---------------- -TotEng = -3305.6876 KinEng = 614.8177 Temp = 284.8876 -PotEng = -3920.5053 E_bond = 0.0491 E_angle = 1.0245 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.1584 -E_coul = 27132.2986 E_long = -31753.0359 Press = -607.9478 -Volume = 10962.8623 + 2 0.957043 4.20583e-06 + 2 104.52 0.000352844 +---------------- Step 1065000 ----- CPU = 10179.5133 (sec) ---------------- +TotEng = -3338.2577 KinEng = 650.2476 Temp = 301.3047 +PotEng = -3988.5053 E_bond = 0.0224 E_angle = 1.0498 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3158 +E_coul = 26996.8571 E_long = -31740.7503 Press = -131.6806 +Volume = 10954.6196 SHAKE stats (type/ave/delta) on step 1070000 - 2 0.95699 1.62377e-05 - 2 104.52 0.00127079 ----------------- Step 1070000 ----- CPU = 7851.4262 (sec) ---------------- -TotEng = -3276.0799 KinEng = 634.3675 Temp = 293.9463 -PotEng = -3910.4474 E_bond = 0.4539 E_angle = 0.7128 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.6218 -E_coul = 27118.8443 E_long = -31750.0802 Press = 309.4889 -Volume = 10733.7017 + 2 0.956947 6.88386e-06 + 2 104.52 0.000577091 +---------------- Step 1070000 ----- CPU = 10226.9750 (sec) ---------------- +TotEng = -3257.1235 KinEng = 651.6390 Temp = 301.9494 +PotEng = -3908.7625 E_bond = 0.1084 E_angle = 0.9417 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.0123 +E_coul = 27039.1266 E_long = -31737.9515 Press = 1618.6696 +Volume = 10764.3831 SHAKE stats (type/ave/delta) on step 1075000 - 2 0.957041 4.79171e-06 - 2 104.52 0.000479919 ----------------- Step 1075000 ----- CPU = 7887.9300 (sec) ---------------- -TotEng = -3298.7587 KinEng = 627.8519 Temp = 290.9272 -PotEng = -3926.6106 E_bond = 0.0505 E_angle = 1.8024 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.4899 -E_coul = 27083.1061 E_long = -31754.0595 Press = 346.9896 -Volume = 10872.7048 + 2 0.956971 6.61255e-06 + 2 104.52 0.000528014 +---------------- Step 1075000 ----- CPU = 10275.8490 (sec) ---------------- +TotEng = -3296.3894 KinEng = 641.0371 Temp = 297.0368 +PotEng = -3937.4265 E_bond = 0.0580 E_angle = 1.1351 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.4357 +E_coul = 27018.5074 E_long = -31738.5627 Press = 724.7464 +Volume = 10940.4914 SHAKE stats (type/ave/delta) on step 1080000 - 2 0.956983 5.11104e-06 - 2 104.52 0.000440552 ----------------- Step 1080000 ----- CPU = 7924.4376 (sec) ---------------- -TotEng = -3276.5459 KinEng = 660.0363 Temp = 305.8405 -PotEng = -3936.5822 E_bond = 0.0854 E_angle = 1.2459 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.8405 -E_coul = 27068.0688 E_long = -31753.8229 Press = 703.6413 -Volume = 10851.4186 + 2 0.95699 4.58095e-06 + 2 104.52 0.000377079 +---------------- Step 1080000 ----- CPU = 10324.3897 (sec) ---------------- +TotEng = -3313.3171 KinEng = 639.7605 Temp = 296.4453 +PotEng = -3953.0776 E_bond = 0.1398 E_angle = 0.6872 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.0694 +E_coul = 27072.4691 E_long = -31737.4431 Press = -485.4223 +Volume = 10811.2744 SHAKE stats (type/ave/delta) on step 1085000 - 2 0.956994 4.69121e-06 - 2 104.52 0.000406561 ----------------- Step 1085000 ----- CPU = 7961.8188 (sec) ---------------- -TotEng = -3188.6688 KinEng = 686.0369 Temp = 317.8883 -PotEng = -3874.7056 E_bond = 0.7047 E_angle = 2.2440 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8570 -E_coul = 27137.7288 E_long = -31756.2401 Press = 654.3998 -Volume = 11050.8180 + 2 0.956923 9.00398e-06 + 2 104.52 0.00064614 +---------------- Step 1085000 ----- CPU = 10371.5994 (sec) ---------------- +TotEng = -3325.6186 KinEng = 659.9495 Temp = 305.8003 +PotEng = -3985.5682 E_bond = 0.1702 E_angle = 0.8871 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9558 +E_coul = 27014.1732 E_long = -31735.7543 Press = -344.7086 +Volume = 10942.8020 SHAKE stats (type/ave/delta) on step 1090000 - 2 0.956998 4.98437e-06 - 2 104.52 0.00057937 ----------------- Step 1090000 ----- CPU = 7999.4543 (sec) ---------------- -TotEng = -3248.5602 KinEng = 644.8228 Temp = 298.7910 -PotEng = -3893.3830 E_bond = 0.1589 E_angle = 0.6629 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.1433 -E_coul = 27182.7933 E_long = -31757.1415 Press = -1001.6654 -Volume = 11198.8455 + 2 0.957015 9.99831e-06 + 2 104.52 0.00079144 +---------------- Step 1090000 ----- CPU = 10419.6107 (sec) ---------------- +TotEng = -3293.4204 KinEng = 712.7014 Temp = 330.2439 +PotEng = -4006.1219 E_bond = 0.0289 E_angle = 0.8442 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.5316 +E_coul = 26924.4471 E_long = -31738.9738 Press = 1186.8393 +Volume = 10760.8345 SHAKE stats (type/ave/delta) on step 1095000 - 2 0.957023 7.19134e-06 - 2 104.52 0.000513667 ----------------- Step 1095000 ----- CPU = 8036.2519 (sec) ---------------- -TotEng = -3260.6276 KinEng = 666.7505 Temp = 308.9516 -PotEng = -3927.3781 E_bond = 0.5176 E_angle = 0.7620 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 665.5665 -E_coul = 27161.8528 E_long = -31756.0770 Press = -1493.3292 -Volume = 10991.4179 + 2 0.956978 6.74712e-06 + 2 104.52 0.000531637 +---------------- Step 1095000 ----- CPU = 10467.9442 (sec) ---------------- +TotEng = -3353.1958 KinEng = 613.4443 Temp = 284.2512 +PotEng = -3966.6401 E_bond = 0.0620 E_angle = 0.8679 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.0717 +E_coul = 27013.6170 E_long = -31736.2587 Press = -354.0235 +Volume = 11084.4205 SHAKE stats (type/ave/delta) on step 1100000 - 2 0.956932 1.74877e-05 - 2 104.52 0.00180775 ----------------- Step 1100000 ----- CPU = 8073.1628 (sec) ---------------- -TotEng = -3266.8057 KinEng = 659.7416 Temp = 305.7039 -PotEng = -3926.5473 E_bond = 0.1236 E_angle = 0.5556 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.4469 -E_coul = 27099.4212 E_long = -31754.0947 Press = -34.5097 -Volume = 10839.6587 + 2 0.956982 6.26517e-06 + 2 104.52 0.000503431 +---------------- Step 1100000 ----- CPU = 10515.8775 (sec) ---------------- +TotEng = -3290.7944 KinEng = 677.5468 Temp = 313.9543 +PotEng = -3968.3412 E_bond = 0.4137 E_angle = 1.1928 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.4886 +E_coul = 27009.7574 E_long = -31735.1937 Press = 286.0593 +Volume = 10924.9932 SHAKE stats (type/ave/delta) on step 1105000 - 2 0.957063 4.68599e-06 - 2 104.52 0.000407714 ----------------- Step 1105000 ----- CPU = 8110.8799 (sec) ---------------- -TotEng = -3274.5366 KinEng = 669.0269 Temp = 310.0064 -PotEng = -3943.5635 E_bond = 1.0674 E_angle = 2.1714 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 648.4603 -E_coul = 27159.2401 E_long = -31754.5028 Press = -1837.0203 -Volume = 10938.2272 + 2 0.957064 4.79551e-06 + 2 104.52 0.000412537 +---------------- Step 1105000 ----- CPU = 10564.0001 (sec) ---------------- +TotEng = -3290.1376 KinEng = 670.5896 Temp = 310.7305 +PotEng = -3960.7271 E_bond = 1.4677 E_angle = 1.5821 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.8887 +E_coul = 26964.6738 E_long = -31735.3395 Press = 692.6804 +Volume = 11138.4748 SHAKE stats (type/ave/delta) on step 1110000 - 2 0.956998 4.77547e-06 - 2 104.52 0.000392641 ----------------- Step 1110000 ----- CPU = 8147.6538 (sec) ---------------- -TotEng = -3376.3708 KinEng = 615.3841 Temp = 285.1500 -PotEng = -3991.7549 E_bond = 0.2058 E_angle = 0.7253 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.3032 -E_coul = 27063.7441 E_long = -31752.7334 Press = -1474.8566 -Volume = 11016.3194 + 2 0.957019 1.21862e-05 + 2 104.52 0.00102545 +---------------- Step 1110000 ----- CPU = 10612.3414 (sec) ---------------- +TotEng = -3369.3774 KinEng = 614.8917 Temp = 284.9219 +PotEng = -3984.2692 E_bond = 0.9587 E_angle = 0.9663 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7326 +E_coul = 26997.4324 E_long = -31738.3591 Press = -80.2546 +Volume = 10987.2551 SHAKE stats (type/ave/delta) on step 1115000 - 2 0.956937 4.68787e-06 - 2 104.52 0.000372083 ----------------- Step 1115000 ----- CPU = 8184.8104 (sec) ---------------- -TotEng = -3278.2769 KinEng = 667.5470 Temp = 309.3207 -PotEng = -3945.8239 E_bond = 0.1139 E_angle = 0.3611 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.2843 -E_coul = 27076.5571 E_long = -31755.1403 Press = -20.3866 -Volume = 10992.1936 + 2 0.956964 1.0029e-05 + 2 104.52 0.000771968 +---------------- Step 1115000 ----- CPU = 10659.9224 (sec) ---------------- +TotEng = -3304.1488 KinEng = 659.5147 Temp = 305.5988 +PotEng = -3963.6635 E_bond = 1.3091 E_angle = 0.7090 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.7818 +E_coul = 27021.2259 E_long = -31737.6892 Press = -92.8557 +Volume = 10885.9751 SHAKE stats (type/ave/delta) on step 1120000 - 2 0.957041 1.09036e-05 - 2 104.52 0.0010729 ----------------- Step 1120000 ----- CPU = 8222.4799 (sec) ---------------- -TotEng = -3344.5400 KinEng = 628.9889 Temp = 291.4541 -PotEng = -3973.5290 E_bond = 0.9120 E_angle = 0.3091 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.6971 -E_coul = 27043.7337 E_long = -31751.1809 Press = -34.2918 -Volume = 10805.1734 + 2 0.957023 5.53463e-06 + 2 104.52 0.00057012 +---------------- Step 1120000 ----- CPU = 10708.3116 (sec) ---------------- +TotEng = -3205.2032 KinEng = 669.2322 Temp = 310.1016 +PotEng = -3874.4354 E_bond = 0.7045 E_angle = 1.1997 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.0303 +E_coul = 27144.9222 E_long = -31738.2921 Press = 92.8454 +Volume = 10938.8927 SHAKE stats (type/ave/delta) on step 1125000 - 2 0.956992 5.90669e-06 - 2 104.52 0.000567908 ----------------- Step 1125000 ----- CPU = 8259.2093 (sec) ---------------- -TotEng = -3292.9123 KinEng = 650.7709 Temp = 301.5472 -PotEng = -3943.6831 E_bond = 0.0590 E_angle = 0.7065 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 651.1739 -E_coul = 27160.0160 E_long = -31755.6385 Press = -1557.5410 -Volume = 10911.2063 + 2 0.956965 1.70423e-05 + 2 104.52 0.00179462 +---------------- Step 1125000 ----- CPU = 10757.4762 (sec) ---------------- +TotEng = -3295.5939 KinEng = 663.4558 Temp = 307.4250 +PotEng = -3959.0497 E_bond = 0.1856 E_angle = 1.7459 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.1305 +E_coul = 26985.0835 E_long = -31736.1954 Press = 1006.8189 +Volume = 10788.3673 SHAKE stats (type/ave/delta) on step 1130000 - 2 0.95697 7.90032e-06 - 2 104.52 0.000619182 ----------------- Step 1130000 ----- CPU = 8294.5227 (sec) ---------------- -TotEng = -3268.0002 KinEng = 671.3310 Temp = 311.0741 -PotEng = -3939.3311 E_bond = 0.1724 E_angle = 1.2878 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0236 -E_coul = 27092.8446 E_long = -31754.6595 Press = -392.5283 -Volume = 11092.4430 + 2 0.957066 8.64929e-06 + 2 104.52 0.000927621 +---------------- Step 1130000 ----- CPU = 10802.7976 (sec) ---------------- +TotEng = -3260.9998 KinEng = 659.4808 Temp = 305.5831 +PotEng = -3920.4805 E_bond = 0.2281 E_angle = 1.7902 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4240 +E_coul = 27071.3276 E_long = -31737.2505 Press = 71.7907 +Volume = 11074.0732 SHAKE stats (type/ave/delta) on step 1135000 - 2 0.957067 5.69509e-06 - 2 104.52 0.00055465 ----------------- Step 1135000 ----- CPU = 8329.7396 (sec) ---------------- -TotEng = -3329.9947 KinEng = 656.9012 Temp = 304.3878 -PotEng = -3986.8960 E_bond = 0.6190 E_angle = 1.7214 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.9038 -E_coul = 27080.8422 E_long = -31756.9823 Press = -1493.2450 -Volume = 11036.6902 + 2 0.956973 5.57882e-06 + 2 104.52 0.000439029 +---------------- Step 1135000 ----- CPU = 10848.0522 (sec) ---------------- +TotEng = -3334.8045 KinEng = 630.0071 Temp = 291.9259 +PotEng = -3964.8116 E_bond = 0.4897 E_angle = 1.9452 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.9613 +E_coul = 26983.0572 E_long = -31738.2650 Press = 477.6673 +Volume = 11153.7641 SHAKE stats (type/ave/delta) on step 1140000 - 2 0.956961 5.93901e-06 - 2 104.52 0.00045296 ----------------- Step 1140000 ----- CPU = 8364.3630 (sec) ---------------- -TotEng = -3293.3903 KinEng = 648.7710 Temp = 300.6205 -PotEng = -3942.1613 E_bond = 0.6161 E_angle = 0.6709 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6335 -E_coul = 27096.8250 E_long = -31752.9068 Press = -719.4841 -Volume = 11168.9969 + 2 0.957009 5.40343e-06 + 2 104.52 0.000550244 +---------------- Step 1140000 ----- CPU = 10892.4347 (sec) ---------------- +TotEng = -3278.3689 KinEng = 658.9557 Temp = 305.3397 +PotEng = -3937.3246 E_bond = 3.2725 E_angle = 0.7026 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.0811 +E_coul = 27049.8080 E_long = -31734.1887 Press = 531.4710 +Volume = 10958.3611 SHAKE stats (type/ave/delta) on step 1145000 - 2 0.957046 9.46799e-06 - 2 104.52 0.000777126 ----------------- Step 1145000 ----- CPU = 8399.4311 (sec) ---------------- -TotEng = -3320.5936 KinEng = 631.6484 Temp = 292.6864 -PotEng = -3952.2420 E_bond = 0.4964 E_angle = 1.1338 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.6587 -E_coul = 27105.0108 E_long = -31757.5418 Press = -262.0261 -Volume = 10699.8031 + 2 0.956954 5.20026e-06 + 2 104.52 0.000435727 +---------------- Step 1145000 ----- CPU = 10936.2983 (sec) ---------------- +TotEng = -3300.1152 KinEng = 666.2990 Temp = 308.7424 +PotEng = -3966.4142 E_bond = 1.1731 E_angle = 1.2889 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.4693 +E_coul = 27026.2908 E_long = -31739.6363 Press = 41.7390 +Volume = 11074.6134 SHAKE stats (type/ave/delta) on step 1150000 - 2 0.957007 1.65905e-05 - 2 104.52 0.00153794 ----------------- Step 1150000 ----- CPU = 8434.1150 (sec) ---------------- -TotEng = -3255.0744 KinEng = 662.6071 Temp = 307.0317 -PotEng = -3917.6815 E_bond = 0.0270 E_angle = 1.2839 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.5110 -E_coul = 27109.4744 E_long = -31754.9777 Press = 21.1968 -Volume = 10953.7151 + 2 0.957002 4.17316e-06 + 2 104.52 0.000383266 +---------------- Step 1150000 ----- CPU = 10980.2921 (sec) ---------------- +TotEng = -3291.8984 KinEng = 657.1379 Temp = 304.4975 +PotEng = -3949.0364 E_bond = 0.1914 E_angle = 1.3986 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.2811 +E_coul = 27065.3570 E_long = -31737.2644 Press = -667.5708 +Volume = 11135.8485 SHAKE stats (type/ave/delta) on step 1155000 - 2 0.957029 6.28745e-06 - 2 104.52 0.000602746 ----------------- Step 1155000 ----- CPU = 8471.9564 (sec) ---------------- -TotEng = -3316.0523 KinEng = 619.1779 Temp = 286.9080 -PotEng = -3935.2302 E_bond = 0.6297 E_angle = 0.8622 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.4663 -E_coul = 27056.1819 E_long = -31756.3703 Press = 732.7570 -Volume = 10801.9268 + 2 0.95699 5.93228e-06 + 2 104.52 0.000430523 +---------------- Step 1155000 ----- CPU = 11028.1067 (sec) ---------------- +TotEng = -3280.6413 KinEng = 647.6729 Temp = 300.1117 +PotEng = -3928.3142 E_bond = 0.3868 E_angle = 4.3604 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.1423 +E_coul = 27084.5841 E_long = -31737.7878 Press = -246.4226 +Volume = 10868.5446 SHAKE stats (type/ave/delta) on step 1160000 - 2 0.956969 1.72188e-05 - 2 104.52 0.000786558 ----------------- Step 1160000 ----- CPU = 8508.5317 (sec) ---------------- -TotEng = -3351.8438 KinEng = 644.3549 Temp = 298.5742 -PotEng = -3996.1987 E_bond = 0.0990 E_angle = 0.4849 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.8804 -E_coul = 27021.3651 E_long = -31758.0281 Press = -575.9954 -Volume = 11140.1113 + 2 0.957016 6.03668e-06 + 2 104.52 0.000542696 +---------------- Step 1160000 ----- CPU = 11075.0386 (sec) ---------------- +TotEng = -3249.9650 KinEng = 657.5601 Temp = 304.6931 +PotEng = -3907.5250 E_bond = 0.1089 E_angle = 1.1880 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.8865 +E_coul = 27096.1758 E_long = -31737.8841 Press = 151.1466 +Volume = 11004.2712 SHAKE stats (type/ave/delta) on step 1165000 - 2 0.957031 5.59817e-06 - 2 104.52 0.000458284 ----------------- Step 1165000 ----- CPU = 8546.0740 (sec) ---------------- -TotEng = -3297.4254 KinEng = 671.9721 Temp = 311.3711 -PotEng = -3969.3975 E_bond = 0.0942 E_angle = 1.1778 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.5009 -E_coul = 26972.3860 E_long = -31754.5564 Press = 1718.6313 -Volume = 10756.0974 + 2 0.956963 6.60872e-06 + 2 104.52 0.000451014 +---------------- Step 1165000 ----- CPU = 11123.4147 (sec) ---------------- +TotEng = -3272.0921 KinEng = 654.6281 Temp = 303.3345 +PotEng = -3926.7201 E_bond = 0.9843 E_angle = 4.0243 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.4613 +E_coul = 27109.8255 E_long = -31738.0156 Press = -653.4151 +Volume = 10932.6713 SHAKE stats (type/ave/delta) on step 1170000 - 2 0.957042 1.24791e-05 - 2 104.52 0.000874564 ----------------- Step 1170000 ----- CPU = 8582.3066 (sec) ---------------- -TotEng = -3252.7668 KinEng = 633.2371 Temp = 293.4226 -PotEng = -3886.0039 E_bond = 0.0583 E_angle = 1.7874 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.5340 -E_coul = 27177.5697 E_long = -31755.9533 Press = -894.4138 -Volume = 11268.4022 + 2 0.956986 5.80098e-06 + 2 104.52 0.000405004 +---------------- Step 1170000 ----- CPU = 11172.1001 (sec) ---------------- +TotEng = -3274.4197 KinEng = 663.9226 Temp = 307.6413 +PotEng = -3938.3423 E_bond = 0.2220 E_angle = 1.3248 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.8312 +E_coul = 27107.5080 E_long = -31737.2282 Press = -955.2742 +Volume = 11085.6621 SHAKE stats (type/ave/delta) on step 1175000 - 2 0.956968 5.96506e-06 - 2 104.52 0.000441192 ----------------- Step 1175000 ----- CPU = 8618.6440 (sec) ---------------- -TotEng = -3356.6759 KinEng = 638.3639 Temp = 295.7981 -PotEng = -3995.0398 E_bond = 1.1524 E_angle = 0.4782 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.5102 -E_coul = 26994.9913 E_long = -31753.1719 Press = 36.5095 -Volume = 10830.2223 + 2 0.956982 1.01851e-05 + 2 104.52 0.000682708 +---------------- Step 1175000 ----- CPU = 11220.3306 (sec) ---------------- +TotEng = -3345.8520 KinEng = 654.4669 Temp = 303.2598 +PotEng = -4000.3190 E_bond = 0.0864 E_angle = 2.0804 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.2086 +E_coul = 27021.8144 E_long = -31740.5088 Press = -1003.0814 +Volume = 10979.4045 SHAKE stats (type/ave/delta) on step 1180000 - 2 0.95699 4.4425e-06 - 2 104.52 0.000378758 ----------------- Step 1180000 ----- CPU = 8655.5168 (sec) ---------------- -TotEng = -3216.2760 KinEng = 665.1279 Temp = 308.1998 -PotEng = -3881.4039 E_bond = 0.1968 E_angle = 2.4721 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.0578 -E_coul = 27145.3824 E_long = -31751.5131 Press = -28.6881 -Volume = 11067.6743 + 2 0.95694 5.48094e-06 + 2 104.52 0.000569811 +---------------- Step 1180000 ----- CPU = 11268.6472 (sec) ---------------- +TotEng = -3309.7615 KinEng = 651.0513 Temp = 301.6771 +PotEng = -3960.8127 E_bond = 0.4957 E_angle = 0.8207 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.2445 +E_coul = 27064.8381 E_long = -31738.2117 Press = -470.7921 +Volume = 10989.5921 SHAKE stats (type/ave/delta) on step 1185000 - 2 0.956949 5.31091e-06 - 2 104.52 0.000443677 ----------------- Step 1185000 ----- CPU = 8692.0143 (sec) ---------------- -TotEng = -3260.8429 KinEng = 627.0952 Temp = 290.5766 -PotEng = -3887.9381 E_bond = 0.5004 E_angle = 0.2851 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 660.9297 -E_coul = 27202.3579 E_long = -31752.0112 Press = -1597.5599 -Volume = 11148.7922 + 2 0.956941 6.88083e-06 + 2 104.52 0.00043724 +---------------- Step 1185000 ----- CPU = 11317.1239 (sec) ---------------- +TotEng = -3307.1944 KinEng = 634.0869 Temp = 293.8163 +PotEng = -3941.2813 E_bond = 0.0365 E_angle = 2.0891 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.2499 +E_coul = 27089.1205 E_long = -31739.7772 Press = -899.3758 +Volume = 11157.8954 SHAKE stats (type/ave/delta) on step 1190000 - 2 0.957001 6.96158e-06 - 2 104.52 0.000796235 ----------------- Step 1190000 ----- CPU = 8729.1550 (sec) ---------------- -TotEng = -3336.3734 KinEng = 630.3569 Temp = 292.0880 -PotEng = -3966.7303 E_bond = 0.3754 E_angle = 1.4974 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.7517 -E_coul = 27049.7844 E_long = -31751.1392 Press = -696.2492 -Volume = 11053.5998 + 2 0.957002 9.49271e-06 + 2 104.52 0.000891995 +---------------- Step 1190000 ----- CPU = 11365.2930 (sec) ---------------- +TotEng = -3276.1521 KinEng = 652.9417 Temp = 302.5530 +PotEng = -3929.0938 E_bond = 0.8785 E_angle = 2.7897 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.7540 +E_coul = 27002.5092 E_long = -31737.0252 Press = 1640.7134 +Volume = 10729.1626 SHAKE stats (type/ave/delta) on step 1195000 - 2 0.957011 7.46919e-06 - 2 104.52 0.000495509 ----------------- Step 1195000 ----- CPU = 8765.8587 (sec) ---------------- -TotEng = -3264.9246 KinEng = 620.9726 Temp = 287.7395 -PotEng = -3885.8972 E_bond = 0.0789 E_angle = 1.1235 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.9573 -E_coul = 27179.4719 E_long = -31751.5287 Press = -465.1133 -Volume = 11080.7586 + 2 0.956995 1.29384e-05 + 2 104.52 0.00066118 +---------------- Step 1195000 ----- CPU = 11414.1602 (sec) ---------------- +TotEng = -3319.8349 KinEng = 631.8329 Temp = 292.7719 +PotEng = -3951.6678 E_bond = 0.1952 E_angle = 1.7831 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.1070 +E_coul = 27082.4010 E_long = -31739.1541 Press = -599.7330 +Volume = 10820.6752 SHAKE stats (type/ave/delta) on step 1200000 - 2 0.957003 8.21219e-06 - 2 104.52 0.000483773 ----------------- Step 1200000 ----- CPU = 8802.4674 (sec) ---------------- -TotEng = -3407.9494 KinEng = 597.5375 Temp = 276.8805 -PotEng = -4005.4870 E_bond = 0.0919 E_angle = 0.5185 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.4448 -E_coul = 27020.5712 E_long = -31759.1134 Press = -191.0277 -Volume = 10718.0959 + 2 0.957011 5.48293e-06 + 2 104.52 0.000559379 +---------------- Step 1200000 ----- CPU = 11462.9940 (sec) ---------------- +TotEng = -3246.8387 KinEng = 664.0449 Temp = 307.6979 +PotEng = -3910.8836 E_bond = 0.8862 E_angle = 2.4013 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.5724 +E_coul = 27138.8269 E_long = -31735.5705 Press = -855.2404 +Volume = 10886.5672 SHAKE stats (type/ave/delta) on step 1205000 - 2 0.956987 6.59369e-06 - 2 104.52 0.000554426 ----------------- Step 1205000 ----- CPU = 8840.6603 (sec) ---------------- -TotEng = -3240.1976 KinEng = 673.2876 Temp = 311.9807 -PotEng = -3913.4852 E_bond = 0.3966 E_angle = 2.1352 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 833.2230 -E_coul = 27004.7406 E_long = -31753.9805 Press = 2579.5975 -Volume = 10801.5902 + 2 0.957018 9.45038e-06 + 2 104.52 0.00056812 +---------------- Step 1205000 ----- CPU = 11511.6988 (sec) ---------------- +TotEng = -3313.2037 KinEng = 637.1189 Temp = 295.2213 +PotEng = -3950.3226 E_bond = 0.4638 E_angle = 5.1559 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.2628 +E_coul = 27008.0541 E_long = -31737.2592 Press = 344.8128 +Volume = 11208.5607 SHAKE stats (type/ave/delta) on step 1210000 - 2 0.956933 1.00898e-05 - 2 104.52 0.000647526 ----------------- Step 1210000 ----- CPU = 8877.3801 (sec) ---------------- -TotEng = -3249.6660 KinEng = 683.5307 Temp = 316.7271 -PotEng = -3933.1968 E_bond = 1.5213 E_angle = 2.1152 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.6221 -E_coul = 27076.7927 E_long = -31754.2480 Press = -126.6806 -Volume = 11029.0081 + 2 0.957018 5.34461e-06 + 2 104.52 0.000654333 +---------------- Step 1210000 ----- CPU = 11559.6628 (sec) ---------------- +TotEng = -3339.6906 KinEng = 627.4790 Temp = 290.7544 +PotEng = -3967.1696 E_bond = 0.5405 E_angle = 2.9424 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.5438 +E_coul = 27041.0136 E_long = -31737.2099 Press = -297.9416 +Volume = 11059.2455 SHAKE stats (type/ave/delta) on step 1215000 - 2 0.956998 1.23432e-05 - 2 104.52 0.000879943 ----------------- Step 1215000 ----- CPU = 8914.5367 (sec) ---------------- -TotEng = -3353.2063 KinEng = 602.4668 Temp = 279.1646 -PotEng = -3955.6731 E_bond = 0.9316 E_angle = 2.0851 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.0385 -E_coul = 27070.2796 E_long = -31753.0079 Press = -938.3396 -Volume = 11172.0333 + 2 0.957 6.08372e-06 + 2 104.52 0.000506682 +---------------- Step 1215000 ----- CPU = 11608.4263 (sec) ---------------- +TotEng = -3286.6485 KinEng = 627.2035 Temp = 290.6268 +PotEng = -3913.8520 E_bond = 0.1675 E_angle = 3.3737 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1498 +E_coul = 27090.2508 E_long = -31735.7937 Press = -96.9829 +Volume = 10997.8293 SHAKE stats (type/ave/delta) on step 1220000 - 2 0.956987 4.57605e-06 - 2 104.52 0.000389575 ----------------- Step 1220000 ----- CPU = 8950.8896 (sec) ---------------- -TotEng = -3298.2266 KinEng = 632.6438 Temp = 293.1476 -PotEng = -3930.8704 E_bond = 1.4122 E_angle = 1.5780 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.8851 -E_coul = 27073.3148 E_long = -31755.0605 Press = 41.8388 -Volume = 10940.3025 + 2 0.957009 1.7927e-05 + 2 104.52 0.00199647 +---------------- Step 1220000 ----- CPU = 11656.2236 (sec) ---------------- +TotEng = -3289.6663 KinEng = 651.4207 Temp = 301.8483 +PotEng = -3941.0870 E_bond = 0.0787 E_angle = 6.7381 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.3181 +E_coul = 27078.6698 E_long = -31736.8918 Press = -273.6904 +Volume = 10868.1573 SHAKE stats (type/ave/delta) on step 1225000 - 2 0.956976 7.82026e-06 - 2 104.52 0.000552707 ----------------- Step 1225000 ----- CPU = 8987.8066 (sec) ---------------- -TotEng = -3329.5779 KinEng = 653.2188 Temp = 302.6815 -PotEng = -3982.7967 E_bond = 0.4127 E_angle = 0.3719 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.6218 -E_coul = 27003.0139 E_long = -31754.2170 Press = 190.0067 -Volume = 10897.5663 + 2 0.957063 1.13324e-05 + 2 104.52 0.00108244 +---------------- Step 1225000 ----- CPU = 11705.2640 (sec) ---------------- +TotEng = -3261.6443 KinEng = 644.3122 Temp = 298.5544 +PotEng = -3905.9565 E_bond = 0.0861 E_angle = 0.5460 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.7028 +E_coul = 27111.3896 E_long = -31735.6811 Press = -299.2590 +Volume = 11099.2593 SHAKE stats (type/ave/delta) on step 1230000 - 2 0.956996 7.62989e-06 - 2 104.52 0.000583377 ----------------- Step 1230000 ----- CPU = 9023.9657 (sec) ---------------- -TotEng = -3253.5566 KinEng = 646.8550 Temp = 299.7326 -PotEng = -3900.4115 E_bond = 0.1383 E_angle = 1.5039 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 664.2343 -E_coul = 27187.4732 E_long = -31753.7613 Press = -1126.9666 -Volume = 10936.5812 + 2 0.957054 1.08964e-05 + 2 104.52 0.000617789 +---------------- Step 1230000 ----- CPU = 11753.9289 (sec) ---------------- +TotEng = -3286.7602 KinEng = 656.8165 Temp = 304.3485 +PotEng = -3943.5768 E_bond = 0.0244 E_angle = 4.8563 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.1138 +E_coul = 27025.1764 E_long = -31733.7478 Press = 331.2460 +Volume = 11024.1902 SHAKE stats (type/ave/delta) on step 1235000 - 2 0.957029 9.13399e-06 - 2 104.52 0.000679658 ----------------- Step 1235000 ----- CPU = 9061.2096 (sec) ---------------- -TotEng = -3331.9974 KinEng = 639.0371 Temp = 296.1101 -PotEng = -3971.0345 E_bond = 0.5216 E_angle = 1.6443 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.7843 -E_coul = 27084.5053 E_long = -31756.4900 Press = -1283.2101 -Volume = 11157.4114 + 2 0.957032 1.09662e-05 + 2 104.52 0.000802951 +---------------- Step 1235000 ----- CPU = 11802.7817 (sec) ---------------- +TotEng = -3317.5221 KinEng = 653.6539 Temp = 302.8831 +PotEng = -3971.1760 E_bond = 0.4405 E_angle = 2.0427 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.7388 +E_coul = 26985.6598 E_long = -31738.0580 Press = 422.5987 +Volume = 11031.7368 SHAKE stats (type/ave/delta) on step 1240000 - 2 0.957058 7.08601e-06 - 2 104.52 0.000443093 ----------------- Step 1240000 ----- CPU = 9098.2873 (sec) ---------------- -TotEng = -3327.7423 KinEng = 663.7326 Temp = 307.5532 -PotEng = -3991.4749 E_bond = 0.3317 E_angle = 1.5457 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.1825 -E_coul = 26965.8394 E_long = -31753.3743 Press = 1264.5509 -Volume = 10654.1693 + 2 0.95697 8.02493e-06 + 2 104.52 0.00060389 +---------------- Step 1240000 ----- CPU = 11849.9601 (sec) ---------------- +TotEng = -3228.7634 KinEng = 658.4874 Temp = 305.1228 +PotEng = -3887.2508 E_bond = 1.1175 E_angle = 1.8414 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.1121 +E_coul = 27125.1810 E_long = -31734.5027 Press = 141.4787 +Volume = 11052.8826 SHAKE stats (type/ave/delta) on step 1245000 - 2 0.957065 4.78823e-06 - 2 104.52 0.00053402 ----------------- Step 1245000 ----- CPU = 9135.6346 (sec) ---------------- -TotEng = -3339.2090 KinEng = 640.3552 Temp = 296.7209 -PotEng = -3979.5642 E_bond = 1.0266 E_angle = 1.1308 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.6426 -E_coul = 27033.5567 E_long = -31755.9209 Press = -404.7698 -Volume = 10988.3259 + 2 0.957058 1.01788e-05 + 2 104.52 0.000835979 +---------------- Step 1245000 ----- CPU = 11897.9598 (sec) ---------------- +TotEng = -3239.9122 KinEng = 656.9254 Temp = 304.3990 +PotEng = -3896.8377 E_bond = 1.3735 E_angle = 1.5269 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.1801 +E_coul = 27127.8592 E_long = -31735.7772 Press = -511.3658 +Volume = 11136.8428 SHAKE stats (type/ave/delta) on step 1250000 - 2 0.957005 5.50998e-06 - 2 104.52 0.000460915 ----------------- Step 1250000 ----- CPU = 9172.0559 (sec) ---------------- -TotEng = -3261.7553 KinEng = 656.0438 Temp = 303.9905 -PotEng = -3917.7991 E_bond = 0.1961 E_angle = 0.4084 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9937 -E_coul = 27102.9689 E_long = -31756.3662 Press = 490.3552 -Volume = 10732.3733 + 2 0.956988 5.79261e-06 + 2 104.52 0.000518531 +---------------- Step 1250000 ----- CPU = 11946.2625 (sec) ---------------- +TotEng = -3287.1074 KinEng = 653.4080 Temp = 302.7691 +PotEng = -3940.5153 E_bond = 0.3738 E_angle = 0.9564 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.0668 +E_coul = 27073.9979 E_long = -31734.9103 Press = -32.9644 +Volume = 10803.7804 SHAKE stats (type/ave/delta) on step 1255000 - 2 0.95699 6.98524e-06 - 2 104.52 0.000558519 ----------------- Step 1255000 ----- CPU = 9206.7718 (sec) ---------------- -TotEng = -3351.1598 KinEng = 635.1857 Temp = 294.3255 -PotEng = -3986.3455 E_bond = 0.1455 E_angle = 0.7381 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.4915 -E_coul = 27043.3013 E_long = -31756.0219 Press = -527.2702 -Volume = 10880.8155 + 2 0.95705 5.59268e-06 + 2 104.52 0.000466059 +---------------- Step 1255000 ----- CPU = 11991.6842 (sec) ---------------- +TotEng = -3283.6270 KinEng = 656.3436 Temp = 304.1294 +PotEng = -3939.9705 E_bond = 0.5153 E_angle = 2.1156 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2654 +E_coul = 27033.5291 E_long = -31739.3959 Press = 313.3581 +Volume = 10927.2470 SHAKE stats (type/ave/delta) on step 1260000 - 2 0.95706 1.11545e-05 - 2 104.52 0.000725988 ----------------- Step 1260000 ----- CPU = 9241.1664 (sec) ---------------- -TotEng = -3238.3160 KinEng = 701.8838 Temp = 325.2313 -PotEng = -3940.1998 E_bond = 0.4500 E_angle = 0.8931 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.4708 -E_coul = 27080.0943 E_long = -31753.1080 Press = 76.0465 -Volume = 10907.3696 + 2 0.956963 6.06932e-06 + 2 104.52 0.00057979 +---------------- Step 1260000 ----- CPU = 12036.7766 (sec) ---------------- +TotEng = -3287.0916 KinEng = 649.2294 Temp = 300.8329 +PotEng = -3936.3210 E_bond = 0.8098 E_angle = 1.3682 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.0445 +E_coul = 27090.5679 E_long = -31737.1114 Press = -487.0132 +Volume = 10982.1288 SHAKE stats (type/ave/delta) on step 1265000 - 2 0.956947 9.63636e-06 - 2 104.52 0.000604336 ----------------- Step 1265000 ----- CPU = 9276.4289 (sec) ---------------- -TotEng = -3323.2330 KinEng = 597.8121 Temp = 277.0077 -PotEng = -3921.0451 E_bond = 0.5035 E_angle = 0.7033 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3113 -E_coul = 27116.0626 E_long = -31755.6256 Press = -161.4859 -Volume = 10993.4023 + 2 0.957027 1.46188e-05 + 2 104.52 0.00179072 +---------------- Step 1265000 ----- CPU = 12083.0808 (sec) ---------------- +TotEng = -3300.4602 KinEng = 662.3333 Temp = 306.9048 +PotEng = -3962.7935 E_bond = 0.0462 E_angle = 1.5924 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.9218 +E_coul = 27032.4045 E_long = -31736.7585 Press = -128.5400 +Volume = 10933.2709 SHAKE stats (type/ave/delta) on step 1270000 - 2 0.957031 8.21312e-06 - 2 104.52 0.000654863 ----------------- Step 1270000 ----- CPU = 9311.9152 (sec) ---------------- -TotEng = -3316.3894 KinEng = 636.2758 Temp = 294.8306 -PotEng = -3952.6653 E_bond = 0.6220 E_angle = 1.6105 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.5467 -E_coul = 27033.7561 E_long = -31755.2006 Press = 603.4634 -Volume = 10724.3446 + 2 0.957026 5.40867e-06 + 2 104.52 0.000436782 +---------------- Step 1270000 ----- CPU = 12128.3354 (sec) ---------------- +TotEng = -3255.9934 KinEng = 645.6657 Temp = 299.1816 +PotEng = -3901.6591 E_bond = 0.0826 E_angle = 1.1587 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8011 +E_coul = 27078.9933 E_long = -31734.6948 Press = 616.7928 +Volume = 10902.2295 SHAKE stats (type/ave/delta) on step 1275000 - 2 0.95701 1.75323e-05 - 2 104.52 0.000923638 ----------------- Step 1275000 ----- CPU = 9347.1313 (sec) ---------------- -TotEng = -3260.5148 KinEng = 671.9736 Temp = 311.3718 -PotEng = -3932.4884 E_bond = 0.2868 E_angle = 0.6839 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.6310 -E_coul = 27130.9832 E_long = -31755.0734 Press = -922.5178 -Volume = 11104.7194 + 2 0.95703 9.83282e-06 + 2 104.52 0.000909242 +---------------- Step 1275000 ----- CPU = 12174.6969 (sec) ---------------- +TotEng = -3286.4893 KinEng = 625.6483 Temp = 289.9062 +PotEng = -3912.1376 E_bond = 0.3598 E_angle = 0.9581 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.6829 +E_coul = 27080.2738 E_long = -31735.4123 Press = -296.1808 +Volume = 11232.0891 SHAKE stats (type/ave/delta) on step 1280000 - 2 0.95694 9.36825e-06 - 2 104.52 0.000884785 ----------------- Step 1280000 ----- CPU = 9384.1927 (sec) ---------------- -TotEng = -3308.7028 KinEng = 656.8870 Temp = 304.3812 -PotEng = -3965.5898 E_bond = 0.1999 E_angle = 1.5935 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.4137 -E_coul = 27093.2139 E_long = -31754.0108 Press = -1133.2948 -Volume = 11025.5805 + 2 0.957007 6.8669e-06 + 2 104.52 0.00054498 +---------------- Step 1280000 ----- CPU = 12222.6418 (sec) ---------------- +TotEng = -3186.7817 KinEng = 673.6082 Temp = 312.1293 +PotEng = -3860.3900 E_bond = 0.1518 E_angle = 0.8917 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.2528 +E_coul = 27165.6153 E_long = -31736.3015 Press = 103.9252 +Volume = 11057.1374 SHAKE stats (type/ave/delta) on step 1285000 - 2 0.957042 5.30086e-06 - 2 104.52 0.000519543 ----------------- Step 1285000 ----- CPU = 9420.5641 (sec) ---------------- -TotEng = -3299.0333 KinEng = 654.3056 Temp = 303.1850 -PotEng = -3953.3389 E_bond = 0.1229 E_angle = 1.3466 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.0785 -E_coul = 27087.4311 E_long = -31753.3181 Press = -876.9755 -Volume = 11166.2898 + 2 0.957024 7.01771e-06 + 2 104.52 0.000412726 +---------------- Step 1285000 ----- CPU = 12270.1361 (sec) ---------------- +TotEng = -3295.6868 KinEng = 649.2271 Temp = 300.8318 +PotEng = -3944.9139 E_bond = 0.5022 E_angle = 0.6982 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.9881 +E_coul = 27059.5065 E_long = -31739.6088 Press = 397.3496 +Volume = 10724.9517 SHAKE stats (type/ave/delta) on step 1290000 - 2 0.957009 9.66136e-06 - 2 104.52 0.00105301 ----------------- Step 1290000 ----- CPU = 9457.4245 (sec) ---------------- -TotEng = -3219.1934 KinEng = 678.3657 Temp = 314.3337 -PotEng = -3897.5591 E_bond = 0.4162 E_angle = 1.2199 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.8906 -E_coul = 27161.6347 E_long = -31751.7204 Press = -293.4389 -Volume = 11003.5521 + 2 0.957013 1.16119e-05 + 2 104.52 0.000653249 +---------------- Step 1290000 ----- CPU = 12317.4759 (sec) ---------------- +TotEng = -3261.1579 KinEng = 684.7024 Temp = 317.2700 +PotEng = -3945.8603 E_bond = 0.2932 E_angle = 1.6049 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.3414 +E_coul = 27010.8780 E_long = -31735.9777 Press = 785.9173 +Volume = 10942.7850 SHAKE stats (type/ave/delta) on step 1295000 - 2 0.957044 1.65216e-05 - 2 104.52 0.00127567 ----------------- Step 1295000 ----- CPU = 9493.8781 (sec) ---------------- -TotEng = -3318.8982 KinEng = 645.3185 Temp = 299.0207 -PotEng = -3964.2166 E_bond = 0.1898 E_angle = 1.5525 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.6830 -E_coul = 27035.6913 E_long = -31755.3333 Press = 296.1350 -Volume = 10987.8638 + 2 0.956995 9.92786e-06 + 2 104.52 0.00082956 +---------------- Step 1295000 ----- CPU = 12366.0179 (sec) ---------------- +TotEng = -3301.5213 KinEng = 635.6052 Temp = 294.5198 +PotEng = -3937.1265 E_bond = 0.2825 E_angle = 1.1781 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.8307 +E_coul = 27030.4522 E_long = -31736.8700 Press = 678.8833 +Volume = 10943.2692 SHAKE stats (type/ave/delta) on step 1300000 - 2 0.957061 1.08888e-05 - 2 104.52 0.000763644 ----------------- Step 1300000 ----- CPU = 9530.8470 (sec) ---------------- -TotEng = -3291.5842 KinEng = 668.2788 Temp = 309.6598 -PotEng = -3959.8629 E_bond = 0.0172 E_angle = 0.6696 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0466 -E_coul = 27074.9677 E_long = -31756.5640 Press = -524.0952 -Volume = 11038.5841 + 2 0.956973 4.6874e-06 + 2 104.52 0.000436941 +---------------- Step 1300000 ----- CPU = 12412.9328 (sec) ---------------- +TotEng = -3312.1278 KinEng = 636.3948 Temp = 294.8857 +PotEng = -3948.5226 E_bond = 0.3675 E_angle = 1.0764 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.9142 +E_coul = 27062.9031 E_long = -31733.7837 Press = -411.1210 +Volume = 11117.9012 SHAKE stats (type/ave/delta) on step 1305000 - 2 0.957009 1.50464e-05 - 2 104.52 0.00145147 ----------------- Step 1305000 ----- CPU = 9567.5342 (sec) ---------------- -TotEng = -3290.4713 KinEng = 668.2814 Temp = 309.6610 -PotEng = -3958.7527 E_bond = 0.1041 E_angle = 0.8685 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.6943 -E_coul = 27017.7996 E_long = -31755.2192 Press = 968.7499 -Volume = 10719.2296 + 2 0.956991 4.92693e-06 + 2 104.52 0.000348076 +---------------- Step 1305000 ----- CPU = 12459.2676 (sec) ---------------- +TotEng = -3203.6965 KinEng = 664.9648 Temp = 308.1242 +PotEng = -3868.6613 E_bond = 0.0981 E_angle = 3.0435 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8332 +E_coul = 27116.6250 E_long = -31735.2611 Press = 944.9614 +Volume = 10939.3429 SHAKE stats (type/ave/delta) on step 1310000 - 2 0.95697 1.19517e-05 - 2 104.52 0.000780931 ----------------- Step 1310000 ----- CPU = 9604.9659 (sec) ---------------- -TotEng = -3286.6720 KinEng = 617.9685 Temp = 286.3475 -PotEng = -3904.6404 E_bond = 0.5159 E_angle = 1.1439 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.6695 -E_coul = 27108.4226 E_long = -31753.3922 Press = 368.7203 -Volume = 10929.7063 + 2 0.956953 6.42255e-06 + 2 104.52 0.000533813 +---------------- Step 1310000 ----- CPU = 12507.8334 (sec) ---------------- +TotEng = -3304.5931 KinEng = 633.1924 Temp = 293.4018 +PotEng = -3937.7854 E_bond = 0.1435 E_angle = 1.6302 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.8819 +E_coul = 27114.5940 E_long = -31738.0350 Press = -1067.7026 +Volume = 10938.2340 SHAKE stats (type/ave/delta) on step 1315000 - 2 0.957037 6.66116e-06 - 2 104.52 0.00046904 ----------------- Step 1315000 ----- CPU = 9641.7914 (sec) ---------------- -TotEng = -3304.0291 KinEng = 657.8211 Temp = 304.8140 -PotEng = -3961.8502 E_bond = 0.3217 E_angle = 1.8142 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.9527 -E_coul = 27011.0060 E_long = -31753.9449 Press = 388.6480 -Volume = 11090.0446 + 2 0.956971 6.79866e-06 + 2 104.52 0.000572809 +---------------- Step 1315000 ----- CPU = 12556.3779 (sec) ---------------- +TotEng = -3304.0968 KinEng = 638.4136 Temp = 295.8212 +PotEng = -3942.5104 E_bond = 0.3159 E_angle = 2.0314 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.2343 +E_coul = 27067.5424 E_long = -31738.6343 Press = -70.0525 +Volume = 10725.1472 SHAKE stats (type/ave/delta) on step 1320000 - 2 0.957022 5.24744e-06 - 2 104.52 0.000425063 ----------------- Step 1320000 ----- CPU = 9678.4340 (sec) ---------------- -TotEng = -3319.7311 KinEng = 638.8894 Temp = 296.0416 -PotEng = -3958.6205 E_bond = 0.3966 E_angle = 2.3494 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.1194 -E_coul = 27063.1089 E_long = -31751.5947 Press = -895.0564 -Volume = 11272.1172 + 2 0.957051 4.69868e-06 + 2 104.52 0.000373764 +---------------- Step 1320000 ----- CPU = 12604.2274 (sec) ---------------- +TotEng = -3233.7934 KinEng = 666.5595 Temp = 308.8631 +PotEng = -3900.3529 E_bond = 0.1270 E_angle = 1.6654 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7367 +E_coul = 27088.4849 E_long = -31733.3669 Press = 581.7822 +Volume = 10880.1362 SHAKE stats (type/ave/delta) on step 1325000 - 2 0.956993 6.28282e-06 - 2 104.52 0.000492955 ----------------- Step 1325000 ----- CPU = 9714.7705 (sec) ---------------- -TotEng = -3235.7489 KinEng = 631.9993 Temp = 292.8490 -PotEng = -3867.7481 E_bond = 0.3749 E_angle = 1.7906 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.7900 -E_coul = 27187.4343 E_long = -31754.1381 Press = -429.5858 -Volume = 11289.7035 + 2 0.956938 5.92419e-06 + 2 104.52 0.000416431 +---------------- Step 1325000 ----- CPU = 12651.7056 (sec) ---------------- +TotEng = -3290.8275 KinEng = 661.3857 Temp = 306.4657 +PotEng = -3952.2133 E_bond = 0.0714 E_angle = 2.5742 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3277 +E_coul = 27049.1480 E_long = -31735.3345 Press = -507.0047 +Volume = 11141.2945 SHAKE stats (type/ave/delta) on step 1330000 - 2 0.957016 8.57828e-06 - 2 104.52 0.000848767 ----------------- Step 1330000 ----- CPU = 9751.6121 (sec) ---------------- -TotEng = -3293.3882 KinEng = 641.4460 Temp = 297.2263 -PotEng = -3934.8343 E_bond = 0.4891 E_angle = 2.5970 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.0542 -E_coul = 27027.8523 E_long = -31755.8268 Press = 915.4918 -Volume = 11068.9075 + 2 0.957057 7.78262e-06 + 2 104.52 0.00069289 +---------------- Step 1330000 ----- CPU = 12699.9192 (sec) ---------------- +TotEng = -3290.8977 KinEng = 650.0659 Temp = 301.2205 +PotEng = -3940.9637 E_bond = 0.4070 E_angle = 1.2804 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6176 +E_coul = 27063.5953 E_long = -31739.8640 Press = -122.5377 +Volume = 11148.0452 SHAKE stats (type/ave/delta) on step 1335000 - 2 0.957038 7.11791e-06 - 2 104.52 0.000505601 ----------------- Step 1335000 ----- CPU = 9788.7072 (sec) ---------------- -TotEng = -3296.3729 KinEng = 688.1729 Temp = 318.8781 -PotEng = -3984.5459 E_bond = 1.4428 E_angle = 0.6803 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.9856 -E_coul = 26986.0591 E_long = -31757.7137 Press = 464.0345 -Volume = 10801.8815 + 2 0.956978 5.74875e-06 + 2 104.52 0.00054468 +---------------- Step 1335000 ----- CPU = 12748.2232 (sec) ---------------- +TotEng = -3299.6396 KinEng = 622.6136 Temp = 288.4999 +PotEng = -3922.2532 E_bond = 1.9563 E_angle = 0.9005 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.7451 +E_coul = 27093.3741 E_long = -31739.2291 Press = -459.5349 +Volume = 11263.4825 SHAKE stats (type/ave/delta) on step 1340000 - 2 0.957005 5.53234e-06 - 2 104.52 0.000493788 ----------------- Step 1340000 ----- CPU = 9826.2704 (sec) ---------------- -TotEng = -3305.0708 KinEng = 645.4547 Temp = 299.0838 -PotEng = -3950.5255 E_bond = 0.1656 E_angle = 0.8413 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.7567 -E_coul = 27068.9575 E_long = -31754.2466 Press = 50.4153 -Volume = 11024.3821 + 2 0.957025 8.93664e-06 + 2 104.52 0.000726453 +---------------- Step 1340000 ----- CPU = 12796.8419 (sec) ---------------- +TotEng = -3250.4197 KinEng = 688.3515 Temp = 318.9609 +PotEng = -3938.7712 E_bond = 0.4072 E_angle = 2.5800 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.9783 +E_coul = 27108.7110 E_long = -31738.4477 Press = -1363.7471 +Volume = 11256.3313 SHAKE stats (type/ave/delta) on step 1345000 - 2 0.957006 5.31372e-06 - 2 104.52 0.000373056 ----------------- Step 1345000 ----- CPU = 9863.7571 (sec) ---------------- -TotEng = -3315.9104 KinEng = 641.9061 Temp = 297.4395 -PotEng = -3957.8165 E_bond = 0.0898 E_angle = 1.3459 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.5360 -E_coul = 27055.7790 E_long = -31752.5671 Press = -227.1799 -Volume = 11133.1074 + 2 0.957012 6.19211e-06 + 2 104.52 0.000440176 +---------------- Step 1345000 ----- CPU = 12845.2727 (sec) ---------------- +TotEng = -3332.4424 KinEng = 652.6190 Temp = 302.4035 +PotEng = -3985.0615 E_bond = 0.4603 E_angle = 2.0298 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.8998 +E_coul = 26981.8181 E_long = -31736.2693 Press = 402.7150 +Volume = 10722.9487 SHAKE stats (type/ave/delta) on step 1350000 - 2 0.956992 8.7239e-06 - 2 104.52 0.000782443 ----------------- Step 1350000 ----- CPU = 9899.7712 (sec) ---------------- -TotEng = -3348.4747 KinEng = 639.6404 Temp = 296.3896 -PotEng = -3988.1151 E_bond = 0.5933 E_angle = 2.1189 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7337 -E_coul = 27014.3470 E_long = -31754.9080 Press = -121.9562 -Volume = 10942.8586 + 2 0.957001 5.8236e-06 + 2 104.52 0.000570457 +---------------- Step 1350000 ----- CPU = 12893.0763 (sec) ---------------- +TotEng = -3368.3559 KinEng = 654.5327 Temp = 303.2903 +PotEng = -4022.8886 E_bond = 0.1210 E_angle = 0.7363 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.6452 +E_coul = 26932.6940 E_long = -31739.0851 Press = 401.5467 +Volume = 10814.6954 SHAKE stats (type/ave/delta) on step 1355000 - 2 0.956989 5.58101e-06 - 2 104.52 0.000488496 ----------------- Step 1355000 ----- CPU = 9936.7343 (sec) ---------------- -TotEng = -3338.2670 KinEng = 625.1111 Temp = 289.6572 -PotEng = -3963.3781 E_bond = 0.4736 E_angle = 2.4057 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.7516 -E_coul = 27015.4001 E_long = -31752.4090 Press = 210.8906 -Volume = 10987.1266 + 2 0.956981 5.96231e-06 + 2 104.52 0.000477959 +---------------- Step 1355000 ----- CPU = 12941.7398 (sec) ---------------- +TotEng = -3318.4703 KinEng = 641.1855 Temp = 297.1056 +PotEng = -3959.6559 E_bond = 0.2376 E_angle = 1.4398 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6849 +E_coul = 27046.9763 E_long = -31739.9945 Press = -70.6587 +Volume = 10840.4073 SHAKE stats (type/ave/delta) on step 1360000 - 2 0.956973 6.43221e-06 - 2 104.52 0.000415847 ----------------- Step 1360000 ----- CPU = 9973.8352 (sec) ---------------- -TotEng = -3337.5568 KinEng = 649.9425 Temp = 301.1633 -PotEng = -3987.4993 E_bond = 1.5972 E_angle = 3.0874 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.0165 -E_coul = 27014.7450 E_long = -31756.9454 Press = -147.9478 -Volume = 11005.6379 + 2 0.957014 4.88977e-06 + 2 104.52 0.000490157 +---------------- Step 1360000 ----- CPU = 12988.9575 (sec) ---------------- +TotEng = -3349.3212 KinEng = 653.6632 Temp = 302.8874 +PotEng = -4002.9844 E_bond = 0.1249 E_angle = 1.0150 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.1816 +E_coul = 27018.1020 E_long = -31735.4078 Press = -1124.7608 +Volume = 11000.7866 SHAKE stats (type/ave/delta) on step 1365000 - 2 0.956978 6.2284e-06 - 2 104.52 0.000609831 ----------------- Step 1365000 ----- CPU = 10011.1646 (sec) ---------------- -TotEng = -3292.6780 KinEng = 681.7546 Temp = 315.9041 -PotEng = -3974.4326 E_bond = 2.0712 E_angle = 1.0243 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.0958 -E_coul = 26999.5843 E_long = -31754.2082 Press = 1011.8144 -Volume = 10771.2427 + 2 0.95697 7.64255e-06 + 2 104.52 0.000478675 +---------------- Step 1365000 ----- CPU = 13036.8774 (sec) ---------------- +TotEng = -3307.1284 KinEng = 620.5934 Temp = 287.5638 +PotEng = -3927.7218 E_bond = 0.4276 E_angle = 0.5276 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3289 +E_coul = 27083.7648 E_long = -31734.7707 Press = -17.4480 +Volume = 10929.4034 SHAKE stats (type/ave/delta) on step 1370000 - 2 0.956992 9.8289e-06 - 2 104.52 0.000615702 ----------------- Step 1370000 ----- CPU = 10048.7724 (sec) ---------------- -TotEng = -3302.5821 KinEng = 626.4992 Temp = 290.3004 -PotEng = -3929.0813 E_bond = 0.2064 E_angle = 3.9737 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.5971 -E_coul = 27068.2707 E_long = -31756.1292 Press = 623.7183 -Volume = 10926.4614 + 2 0.957042 5.41851e-06 + 2 104.52 0.000533204 +---------------- Step 1370000 ----- CPU = 13083.8729 (sec) ---------------- +TotEng = -3309.4477 KinEng = 658.7214 Temp = 305.2312 +PotEng = -3968.1691 E_bond = 0.3233 E_angle = 1.8518 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.1102 +E_coul = 26975.3479 E_long = -31738.8024 Press = 848.6397 +Volume = 11032.9057 SHAKE stats (type/ave/delta) on step 1375000 - 2 0.957038 5.11262e-06 - 2 104.52 0.00055952 ----------------- Step 1375000 ----- CPU = 10086.4875 (sec) ---------------- -TotEng = -3324.6149 KinEng = 666.5801 Temp = 308.8727 -PotEng = -3991.1950 E_bond = 0.4685 E_angle = 3.9966 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1790 -E_coul = 27005.3620 E_long = -31754.2012 Press = -69.2651 -Volume = 10956.7564 + 2 0.956989 7.11901e-06 + 2 104.52 0.000499433 +---------------- Step 1375000 ----- CPU = 13132.1405 (sec) ---------------- +TotEng = -3344.4045 KinEng = 632.2360 Temp = 292.9587 +PotEng = -3976.6406 E_bond = 0.2109 E_angle = 1.2120 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.6334 +E_coul = 27019.9048 E_long = -31738.6016 Press = -82.3428 +Volume = 10846.9960 SHAKE stats (type/ave/delta) on step 1380000 - 2 0.95699 7.39479e-06 - 2 104.52 0.000736214 ----------------- Step 1380000 ----- CPU = 10121.4949 (sec) ---------------- -TotEng = -3280.8406 KinEng = 675.8348 Temp = 313.1610 -PotEng = -3956.6753 E_bond = 0.6437 E_angle = 1.2730 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.6481 -E_coul = 27043.5746 E_long = -31752.8148 Press = 6.0108 -Volume = 11075.9009 + 2 0.956968 4.38697e-06 + 2 104.52 0.000458355 +---------------- Step 1380000 ----- CPU = 13178.5940 (sec) ---------------- +TotEng = -3296.4793 KinEng = 657.6559 Temp = 304.7375 +PotEng = -3954.1352 E_bond = 0.1577 E_angle = 1.3685 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.9400 +E_coul = 26984.6966 E_long = -31738.2980 Press = 953.6416 +Volume = 11018.1428 SHAKE stats (type/ave/delta) on step 1385000 - 2 0.957013 5.09841e-06 - 2 104.52 0.000417195 ----------------- Step 1385000 ----- CPU = 10156.7358 (sec) ---------------- -TotEng = -3256.8729 KinEng = 652.0513 Temp = 302.1405 -PotEng = -3908.9242 E_bond = 1.4912 E_angle = 1.5023 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.1036 -E_coul = 27118.0927 E_long = -31756.1140 Press = -94.9945 -Volume = 11030.4126 + 2 0.957003 9.66672e-06 + 2 104.52 0.000478762 +---------------- Step 1385000 ----- CPU = 13223.9906 (sec) ---------------- +TotEng = -3218.5456 KinEng = 656.9172 Temp = 304.3952 +PotEng = -3875.4629 E_bond = 0.1572 E_angle = 1.1254 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2636 +E_coul = 27168.5572 E_long = -31735.5662 Press = -96.4439 +Volume = 10812.3981 SHAKE stats (type/ave/delta) on step 1390000 - 2 0.957027 4.99921e-06 - 2 104.52 0.000367656 ----------------- Step 1390000 ----- CPU = 10192.0758 (sec) ---------------- -TotEng = -3311.8272 KinEng = 670.0777 Temp = 310.4934 -PotEng = -3981.9049 E_bond = 0.2277 E_angle = 0.3588 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.5666 -E_coul = 27078.9123 E_long = -31750.9704 Press = -1477.6819 -Volume = 11101.1676 + 2 0.957002 5.43526e-06 + 2 104.52 0.000390601 +---------------- Step 1390000 ----- CPU = 13269.6185 (sec) ---------------- +TotEng = -3313.1534 KinEng = 633.5667 Temp = 293.5753 +PotEng = -3946.7201 E_bond = 0.1850 E_angle = 0.5479 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9859 +E_coul = 27061.1065 E_long = -31737.5454 Press = -633.9647 +Volume = 11205.8296 SHAKE stats (type/ave/delta) on step 1395000 - 2 0.95701 1.86116e-05 - 2 104.52 0.0013889 ----------------- Step 1395000 ----- CPU = 10227.6254 (sec) ---------------- -TotEng = -3310.0037 KinEng = 648.7101 Temp = 300.5923 -PotEng = -3958.7139 E_bond = 1.4034 E_angle = 1.2211 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.2064 -E_coul = 27040.7273 E_long = -31756.2720 Press = 567.4171 -Volume = 10573.3032 + 2 0.957025 7.50791e-06 + 2 104.52 0.000713995 +---------------- Step 1395000 ----- CPU = 13315.0864 (sec) ---------------- +TotEng = -3311.3395 KinEng = 634.6066 Temp = 294.0571 +PotEng = -3945.9461 E_bond = 0.1681 E_angle = 0.5869 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.5119 +E_coul = 27024.4968 E_long = -31735.7096 Press = 258.4176 +Volume = 11045.7264 SHAKE stats (type/ave/delta) on step 1400000 - 2 0.957044 5.52344e-06 - 2 104.52 0.000541324 ----------------- Step 1400000 ----- CPU = 10262.3438 (sec) ---------------- -TotEng = -3308.0695 KinEng = 656.0068 Temp = 303.9733 -PotEng = -3964.0763 E_bond = 0.6848 E_angle = 1.8054 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.5517 -E_coul = 27018.4788 E_long = -31756.5970 Press = 858.2829 -Volume = 10772.6192 + 2 0.957018 9.77279e-06 + 2 104.52 0.000636464 +---------------- Step 1400000 ----- CPU = 13359.8771 (sec) ---------------- +TotEng = -3302.7137 KinEng = 667.4411 Temp = 309.2716 +PotEng = -3970.1549 E_bond = 0.2731 E_angle = 0.8342 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.6410 +E_coul = 27006.0100 E_long = -31736.9131 Press = 80.7653 +Volume = 11041.9762 SHAKE stats (type/ave/delta) on step 1405000 - 2 0.956992 1.29523e-05 - 2 104.52 0.00171102 ----------------- Step 1405000 ----- CPU = 10300.4579 (sec) ---------------- -TotEng = -3265.7866 KinEng = 680.7157 Temp = 315.4227 -PotEng = -3946.5024 E_bond = 0.0925 E_angle = 1.6211 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.3059 -E_coul = 27065.3652 E_long = -31754.8871 Press = 87.7715 -Volume = 10895.1386 + 2 0.957005 4.85648e-06 + 2 104.52 0.000418995 +---------------- Step 1405000 ----- CPU = 13407.3845 (sec) ---------------- +TotEng = -3292.1924 KinEng = 661.0606 Temp = 306.3151 +PotEng = -3953.2530 E_bond = 0.1968 E_angle = 0.6300 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6002 +E_coul = 27064.6739 E_long = -31737.3539 Press = -682.4913 +Volume = 11281.7489 SHAKE stats (type/ave/delta) on step 1410000 - 2 0.956959 1.61611e-05 - 2 104.52 0.00104171 ----------------- Step 1410000 ----- CPU = 10336.8802 (sec) ---------------- -TotEng = -3286.6296 KinEng = 605.7618 Temp = 280.6914 -PotEng = -3892.3914 E_bond = 1.4074 E_angle = 0.9334 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1582 -E_coul = 27130.1503 E_long = -31753.0407 Press = -248.4827 -Volume = 11122.4455 + 2 0.956992 1.14012e-05 + 2 104.52 0.000740056 +---------------- Step 1410000 ----- CPU = 13455.8322 (sec) ---------------- +TotEng = -3233.2021 KinEng = 658.4274 Temp = 305.0949 +PotEng = -3891.6294 E_bond = 0.8599 E_angle = 1.1473 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 651.6595 +E_coul = 27191.9812 E_long = -31737.2773 Press = -1061.4164 +Volume = 11039.2891 SHAKE stats (type/ave/delta) on step 1415000 - 2 0.956962 9.67178e-06 - 2 104.52 0.000560617 ----------------- Step 1415000 ----- CPU = 10374.5135 (sec) ---------------- -TotEng = -3268.4502 KinEng = 650.8452 Temp = 301.5816 -PotEng = -3919.2953 E_bond = 1.2752 E_angle = 0.8939 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.2935 -E_coul = 27074.8075 E_long = -31753.5656 Press = 678.4507 -Volume = 11037.4099 + 2 0.957047 5.36912e-06 + 2 104.52 0.000483205 +---------------- Step 1415000 ----- CPU = 13503.9258 (sec) ---------------- +TotEng = -3313.6756 KinEng = 650.3953 Temp = 301.3731 +PotEng = -3964.0709 E_bond = 0.3633 E_angle = 0.8596 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.6524 +E_coul = 27045.3041 E_long = -31739.2503 Press = -331.8779 +Volume = 11030.3637 SHAKE stats (type/ave/delta) on step 1420000 - 2 0.956964 9.01472e-06 - 2 104.52 0.000528824 ----------------- Step 1420000 ----- CPU = 10412.1057 (sec) ---------------- -TotEng = -3265.0428 KinEng = 644.4780 Temp = 298.6312 -PotEng = -3909.5208 E_bond = 1.1018 E_angle = 1.7776 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.9316 -E_coul = 27085.8644 E_long = -31753.1963 Press = 577.1056 -Volume = 10898.9469 + 2 0.957015 5.63142e-06 + 2 104.52 0.000473091 +---------------- Step 1420000 ----- CPU = 13551.8235 (sec) ---------------- +TotEng = -3326.6484 KinEng = 636.0661 Temp = 294.7334 +PotEng = -3962.7144 E_bond = 0.2477 E_angle = 0.3668 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.4679 +E_coul = 26964.1630 E_long = -31735.9598 Press = 1066.6678 +Volume = 10908.9714 SHAKE stats (type/ave/delta) on step 1425000 - 2 0.956978 8.02944e-06 - 2 104.52 0.000756432 ----------------- Step 1425000 ----- CPU = 10448.8831 (sec) ---------------- -TotEng = -3261.2158 KinEng = 652.3683 Temp = 302.2873 -PotEng = -3913.5841 E_bond = 0.4789 E_angle = 0.9522 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.0895 -E_coul = 27156.2981 E_long = -31751.4028 Press = -1157.3812 -Volume = 11185.4957 + 2 0.957003 9.15187e-06 + 2 104.52 0.000690114 +---------------- Step 1425000 ----- CPU = 13600.0057 (sec) ---------------- +TotEng = -3303.6217 KinEng = 623.1803 Temp = 288.7625 +PotEng = -3926.8020 E_bond = 0.0742 E_angle = 0.9278 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8917 +E_coul = 27048.6325 E_long = -31735.3281 Press = 361.0007 +Volume = 11009.6731 SHAKE stats (type/ave/delta) on step 1430000 - 2 0.95702 9.41022e-06 - 2 104.52 0.000637517 ----------------- Step 1430000 ----- CPU = 10485.4905 (sec) ---------------- -TotEng = -3299.0400 KinEng = 638.8119 Temp = 296.0058 -PotEng = -3937.8520 E_bond = 0.3273 E_angle = 0.5644 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4626 -E_coul = 27067.6247 E_long = -31758.8309 Press = 408.5648 -Volume = 10994.6554 + 2 0.956994 1.66992e-05 + 2 104.52 0.00151708 +---------------- Step 1430000 ----- CPU = 13647.3503 (sec) ---------------- +TotEng = -3238.9994 KinEng = 652.6628 Temp = 302.4238 +PotEng = -3891.6622 E_bond = 0.0588 E_angle = 0.8187 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.8114 +E_coul = 27121.8820 E_long = -31734.2331 Press = 165.1523 +Volume = 10940.1839 SHAKE stats (type/ave/delta) on step 1435000 - 2 0.957004 1.0978e-05 - 2 104.52 0.000678426 ----------------- Step 1435000 ----- CPU = 10522.2372 (sec) ---------------- -TotEng = -3281.9345 KinEng = 658.5416 Temp = 305.1479 -PotEng = -3940.4760 E_bond = 0.5321 E_angle = 0.8930 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.2585 -E_coul = 27088.2358 E_long = -31756.3954 Press = -389.6955 -Volume = 11025.5934 + 2 0.956991 5.23626e-06 + 2 104.52 0.000453108 +---------------- Step 1435000 ----- CPU = 13694.8244 (sec) ---------------- +TotEng = -3250.2357 KinEng = 658.5306 Temp = 305.1428 +PotEng = -3908.7664 E_bond = 0.5187 E_angle = 0.4490 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.6453 +E_coul = 27119.6614 E_long = -31739.0407 Press = -306.7791 +Volume = 11001.2438 SHAKE stats (type/ave/delta) on step 1440000 - 2 0.956965 5.24168e-06 - 2 104.52 0.000420114 ----------------- Step 1440000 ----- CPU = 10558.9649 (sec) ---------------- -TotEng = -3268.7741 KinEng = 662.6549 Temp = 307.0538 -PotEng = -3931.4290 E_bond = 0.0638 E_angle = 1.0056 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.3673 -E_coul = 27049.2756 E_long = -31753.1414 Press = 1164.7258 -Volume = 10768.3676 + 2 0.956978 1.30459e-05 + 2 104.52 0.000946905 +---------------- Step 1440000 ----- CPU = 13742.0527 (sec) ---------------- +TotEng = -3281.3915 KinEng = 675.5688 Temp = 313.0378 +PotEng = -3956.9603 E_bond = 0.0845 E_angle = 1.1540 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.6577 +E_coul = 27053.2852 E_long = -31737.1418 Press = -4.2625 +Volume = 10879.2632 SHAKE stats (type/ave/delta) on step 1445000 - 2 0.956998 4.7187e-06 - 2 104.52 0.000375504 ----------------- Step 1445000 ----- CPU = 10596.0025 (sec) ---------------- -TotEng = -3262.6685 KinEng = 665.7773 Temp = 308.5007 -PotEng = -3928.4458 E_bond = 0.1096 E_angle = 1.1820 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7135 -E_coul = 27109.1159 E_long = -31755.5668 Press = -70.3937 -Volume = 10921.9228 + 2 0.956977 8.38314e-06 + 2 104.52 0.000620907 +---------------- Step 1445000 ----- CPU = 13789.2415 (sec) ---------------- +TotEng = -3344.5059 KinEng = 657.4369 Temp = 304.6360 +PotEng = -4001.9427 E_bond = 0.2696 E_angle = 0.8423 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.6231 +E_coul = 26952.1485 E_long = -31735.8263 Press = 497.0324 +Volume = 10884.0260 SHAKE stats (type/ave/delta) on step 1450000 - 2 0.95701 5.27998e-06 - 2 104.52 0.000422518 ----------------- Step 1450000 ----- CPU = 10633.3520 (sec) ---------------- -TotEng = -3326.0673 KinEng = 622.1171 Temp = 288.2699 -PotEng = -3948.1843 E_bond = 0.6193 E_angle = 0.9881 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.9251 -E_coul = 27029.6770 E_long = -31754.3938 Press = 872.6034 -Volume = 11034.7807 + 2 0.956978 1.56448e-05 + 2 104.52 0.00165559 +---------------- Step 1450000 ----- CPU = 13835.9529 (sec) ---------------- +TotEng = -3262.0858 KinEng = 659.0849 Temp = 305.3996 +PotEng = -3921.1707 E_bond = 0.4343 E_angle = 0.5333 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3453 +E_coul = 27068.6977 E_long = -31735.1813 Press = 140.6861 +Volume = 11107.8722 SHAKE stats (type/ave/delta) on step 1455000 - 2 0.957012 5.6901e-06 - 2 104.52 0.000439984 ----------------- Step 1455000 ----- CPU = 10669.7990 (sec) ---------------- -TotEng = -3292.7015 KinEng = 681.0847 Temp = 315.5936 -PotEng = -3973.7862 E_bond = 0.8228 E_angle = 1.2691 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.0131 -E_coul = 27052.1145 E_long = -31753.0057 Press = -362.5164 -Volume = 10926.7470 + 2 0.956954 7.56904e-06 + 2 104.52 0.000430862 +---------------- Step 1455000 ----- CPU = 13883.8890 (sec) ---------------- +TotEng = -3244.4078 KinEng = 657.8620 Temp = 304.8330 +PotEng = -3902.2699 E_bond = 0.2706 E_angle = 2.2282 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.2970 +E_coul = 27098.5763 E_long = -31737.6420 Press = 308.4406 +Volume = 10934.3812 SHAKE stats (type/ave/delta) on step 1460000 - 2 0.957083 7.24041e-06 - 2 104.52 0.000616276 ----------------- Step 1460000 ----- CPU = 10706.7501 (sec) ---------------- -TotEng = -3272.2260 KinEng = 634.9521 Temp = 294.2172 -PotEng = -3907.1780 E_bond = 0.2219 E_angle = 1.5503 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.7960 -E_coul = 27124.3712 E_long = -31755.1174 Press = 58.8402 -Volume = 10914.1551 + 2 0.957067 6.95348e-06 + 2 104.52 0.000449485 +---------------- Step 1460000 ----- CPU = 13931.6936 (sec) ---------------- +TotEng = -3276.5457 KinEng = 664.9279 Temp = 308.1071 +PotEng = -3941.4736 E_bond = 1.7731 E_angle = 2.5560 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.6263 +E_coul = 26979.7734 E_long = -31736.2024 Press = 839.2719 +Volume = 11140.1905 SHAKE stats (type/ave/delta) on step 1465000 - 2 0.957016 1.08047e-05 - 2 104.52 0.000858727 ----------------- Step 1465000 ----- CPU = 10744.9313 (sec) ---------------- -TotEng = -3292.7563 KinEng = 637.8382 Temp = 295.5546 -PotEng = -3930.5945 E_bond = 0.5471 E_angle = 3.5609 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4176 -E_coul = 27053.4528 E_long = -31753.5729 Press = 881.9631 -Volume = 10824.6407 + 2 0.956944 8.66511e-06 + 2 104.52 0.000789584 +---------------- Step 1465000 ----- CPU = 13978.8328 (sec) ---------------- +TotEng = -3276.8810 KinEng = 678.4614 Temp = 314.3781 +PotEng = -3955.3424 E_bond = 0.8181 E_angle = 2.3730 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.0840 +E_coul = 27061.3906 E_long = -31736.0081 Press = -363.7728 +Volume = 10926.1715 SHAKE stats (type/ave/delta) on step 1470000 - 2 0.956936 1.13178e-05 - 2 104.52 0.000687669 ----------------- Step 1470000 ----- CPU = 10782.7098 (sec) ---------------- -TotEng = -3355.4786 KinEng = 601.5023 Temp = 278.7176 -PotEng = -3956.9809 E_bond = 0.1793 E_angle = 2.9031 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.9041 -E_coul = 27021.2396 E_long = -31754.2069 Press = 985.5057 -Volume = 10652.0673 + 2 0.956962 8.08353e-06 + 2 104.52 0.000529044 +---------------- Step 1470000 ----- CPU = 14026.5677 (sec) ---------------- +TotEng = -3355.4384 KinEng = 623.6510 Temp = 288.9806 +PotEng = -3979.0894 E_bond = 0.0715 E_angle = 1.5256 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.7624 +E_coul = 26980.9738 E_long = -31737.4227 Press = 1001.0570 +Volume = 10622.5121 SHAKE stats (type/ave/delta) on step 1475000 - 2 0.956981 6.44874e-06 - 2 104.52 0.000542146 ----------------- Step 1475000 ----- CPU = 10819.4105 (sec) ---------------- -TotEng = -3306.3756 KinEng = 658.3451 Temp = 305.0568 -PotEng = -3964.7207 E_bond = 0.8303 E_angle = 0.4605 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.4853 -E_coul = 27032.6878 E_long = -31756.1847 Press = 586.3108 -Volume = 10817.9962 + 2 0.957063 6.53615e-06 + 2 104.52 0.000428598 +---------------- Step 1475000 ----- CPU = 14074.6777 (sec) ---------------- +TotEng = -3290.1415 KinEng = 634.6356 Temp = 294.0706 +PotEng = -3924.7771 E_bond = 0.3768 E_angle = 0.9459 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.8138 +E_coul = 27065.5858 E_long = -31736.4995 Press = -98.4177 +Volume = 11167.8904 SHAKE stats (type/ave/delta) on step 1480000 - 2 0.956965 5.68114e-06 - 2 104.52 0.00054818 ----------------- Step 1480000 ----- CPU = 10856.1409 (sec) ---------------- -TotEng = -3207.2700 KinEng = 642.1573 Temp = 297.5559 -PotEng = -3849.4273 E_bond = 0.2293 E_angle = 1.4907 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.6149 -E_coul = 27182.7937 E_long = -31753.5559 Press = 475.4266 -Volume = 10992.3109 + 2 0.957047 6.04613e-06 + 2 104.52 0.00049924 +---------------- Step 1480000 ----- CPU = 14122.8031 (sec) ---------------- +TotEng = -3354.7501 KinEng = 617.5678 Temp = 286.1619 +PotEng = -3972.3180 E_bond = 1.3282 E_angle = 1.2778 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4366 +E_coul = 27018.8571 E_long = -31737.2177 Press = -288.6305 +Volume = 11089.4850 SHAKE stats (type/ave/delta) on step 1485000 - 2 0.957075 5.10077e-06 - 2 104.52 0.000421445 ----------------- Step 1485000 ----- CPU = 10892.8066 (sec) ---------------- -TotEng = -3280.9348 KinEng = 672.0060 Temp = 311.3868 -PotEng = -3952.9408 E_bond = 0.3485 E_angle = 0.4376 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8896 -E_coul = 27074.0786 E_long = -31755.6951 Press = -143.7865 -Volume = 11053.9223 + 2 0.957056 9.43791e-06 + 2 104.52 0.000861878 +---------------- Step 1485000 ----- CPU = 14171.4726 (sec) ---------------- +TotEng = -3259.4198 KinEng = 685.6959 Temp = 317.7303 +PotEng = -3945.1157 E_bond = 0.0427 E_angle = 1.2590 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0988 +E_coul = 27035.9992 E_long = -31738.5155 Press = 49.8824 +Volume = 11147.4149 SHAKE stats (type/ave/delta) on step 1490000 - 2 0.956998 1.06734e-05 - 2 104.52 0.000760618 ----------------- Step 1490000 ----- CPU = 10929.8413 (sec) ---------------- -TotEng = -3297.3672 KinEng = 637.9070 Temp = 295.5865 -PotEng = -3935.2742 E_bond = 0.3209 E_angle = 1.4288 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.9062 -E_coul = 27060.3072 E_long = -31756.2373 Press = 465.4797 -Volume = 11034.4651 + 2 0.957 1.32093e-05 + 2 104.52 0.000948274 +---------------- Step 1490000 ----- CPU = 14218.9954 (sec) ---------------- +TotEng = -3216.0892 KinEng = 684.1865 Temp = 317.0309 +PotEng = -3900.2757 E_bond = 0.0219 E_angle = 0.6400 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.4616 +E_coul = 27120.4714 E_long = -31735.8705 Press = 106.3556 +Volume = 10936.5110 SHAKE stats (type/ave/delta) on step 1495000 - 2 0.957024 4.72348e-06 - 2 104.52 0.000495228 ----------------- Step 1495000 ----- CPU = 10966.5966 (sec) ---------------- -TotEng = -3302.7964 KinEng = 627.8521 Temp = 290.9273 -PotEng = -3930.6484 E_bond = 0.3247 E_angle = 0.7753 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 827.1965 -E_coul = 26994.3654 E_long = -31753.3104 Press = 2098.7769 -Volume = 10835.9609 + 2 0.957029 4.57632e-06 + 2 104.52 0.000493848 +---------------- Step 1495000 ----- CPU = 14266.5861 (sec) ---------------- +TotEng = -3347.8270 KinEng = 660.0742 Temp = 305.8580 +PotEng = -4007.9013 E_bond = 0.3055 E_angle = 2.4395 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.7329 +E_coul = 27013.2940 E_long = -31738.6731 Press = -1098.3589 +Volume = 11144.3477 SHAKE stats (type/ave/delta) on step 1500000 - 2 0.957018 1.20501e-05 - 2 104.52 0.00102319 ----------------- Step 1500000 ----- CPU = 11003.2483 (sec) ---------------- -TotEng = -3291.1561 KinEng = 649.0494 Temp = 300.7495 -PotEng = -3940.2055 E_bond = 0.2321 E_angle = 0.6212 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.3836 -E_coul = 27091.3153 E_long = -31755.7577 Press = 112.1684 -Volume = 10803.1117 + 2 0.957003 5.15996e-06 + 2 104.52 0.00041284 +---------------- Step 1500000 ----- CPU = 14314.0937 (sec) ---------------- +TotEng = -3332.0196 KinEng = 651.9249 Temp = 302.0819 +PotEng = -3983.9446 E_bond = 0.3678 E_angle = 1.1966 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.2871 +E_coul = 26969.3403 E_long = -31735.1364 Press = 883.5411 +Volume = 10797.8785 SHAKE stats (type/ave/delta) on step 1505000 - 2 0.957018 7.39814e-06 - 2 104.52 0.000538692 ----------------- Step 1505000 ----- CPU = 11038.9640 (sec) ---------------- -TotEng = -3251.1280 KinEng = 655.5248 Temp = 303.7500 -PotEng = -3906.6528 E_bond = 0.4348 E_angle = 1.5062 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.1104 -E_coul = 27160.5668 E_long = -31755.2710 Press = -172.9503 -Volume = 10823.1475 + 2 0.957036 6.42507e-06 + 2 104.52 0.000544076 +---------------- Step 1505000 ----- CPU = 14359.1219 (sec) ---------------- +TotEng = -3297.8152 KinEng = 626.8610 Temp = 290.4680 +PotEng = -3924.6762 E_bond = 0.2248 E_angle = 2.3727 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.8395 +E_coul = 27065.9004 E_long = -31735.0136 Press = -108.8672 +Volume = 11257.2874 SHAKE stats (type/ave/delta) on step 1510000 - 2 0.956972 4.87941e-06 - 2 104.52 0.000460752 ----------------- Step 1510000 ----- CPU = 11073.7901 (sec) ---------------- -TotEng = -3270.6243 KinEng = 643.3392 Temp = 298.1036 -PotEng = -3913.9635 E_bond = 0.5364 E_angle = 1.5315 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7209 -E_coul = 27096.3778 E_long = -31755.1301 Press = 51.4149 -Volume = 11074.2440 + 2 0.956979 1.04601e-05 + 2 104.52 0.00096112 +---------------- Step 1510000 ----- CPU = 14404.9049 (sec) ---------------- +TotEng = -3288.1342 KinEng = 655.7745 Temp = 303.8657 +PotEng = -3943.9087 E_bond = 0.9886 E_angle = 1.2301 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.3033 +E_coul = 27084.1785 E_long = -31738.6092 Press = -561.9853 +Volume = 10941.7039 SHAKE stats (type/ave/delta) on step 1515000 - 2 0.956981 5.0516e-06 - 2 104.52 0.000423005 ----------------- Step 1515000 ----- CPU = 11108.9609 (sec) ---------------- -TotEng = -3325.5399 KinEng = 602.5529 Temp = 279.2044 -PotEng = -3928.0927 E_bond = 0.5146 E_angle = 2.6197 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.5635 -E_coul = 27140.7322 E_long = -31755.5228 Press = -1105.7445 -Volume = 10855.2598 + 2 0.95704 4.91128e-06 + 2 104.52 0.000483904 +---------------- Step 1515000 ----- CPU = 14451.3588 (sec) ---------------- +TotEng = -3311.4102 KinEng = 639.5723 Temp = 296.3581 +PotEng = -3950.9825 E_bond = 0.1845 E_angle = 1.8949 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.5179 +E_coul = 27045.7798 E_long = -31737.3595 Press = -276.1184 +Volume = 11175.2646 SHAKE stats (type/ave/delta) on step 1520000 - 2 0.956952 7.3328e-06 - 2 104.52 0.000498905 ----------------- Step 1520000 ----- CPU = 11144.2199 (sec) ---------------- -TotEng = -3292.6015 KinEng = 646.6877 Temp = 299.6551 -PotEng = -3939.2892 E_bond = 0.4389 E_angle = 1.8742 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.2536 -E_coul = 27078.0643 E_long = -31756.9202 Press = 267.4218 -Volume = 11016.5836 + 2 0.95696 9.30526e-06 + 2 104.52 0.000758192 +---------------- Step 1520000 ----- CPU = 14498.1745 (sec) ---------------- +TotEng = -3306.4094 KinEng = 636.8786 Temp = 295.1099 +PotEng = -3943.2881 E_bond = 0.0636 E_angle = 2.9096 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.8819 +E_coul = 27086.0304 E_long = -31737.1735 Press = -620.9091 +Volume = 10960.2307 SHAKE stats (type/ave/delta) on step 1525000 - 2 0.956964 7.80119e-06 - 2 104.52 0.00071854 ----------------- Step 1525000 ----- CPU = 11179.4717 (sec) ---------------- -TotEng = -3288.6573 KinEng = 653.2896 Temp = 302.7143 -PotEng = -3941.9470 E_bond = 0.3067 E_angle = 0.7793 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.2504 -E_coul = 27075.7733 E_long = -31753.0566 Press = 286.3020 -Volume = 10862.6148 + 2 0.957019 4.51423e-06 + 2 104.52 0.000425206 +---------------- Step 1525000 ----- CPU = 14544.0991 (sec) ---------------- +TotEng = -3262.5733 KinEng = 681.7496 Temp = 315.9017 +PotEng = -3944.3228 E_bond = 0.7487 E_angle = 2.9774 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.8184 +E_coul = 27067.5281 E_long = -31739.3953 Press = -187.4467 +Volume = 10919.3370 SHAKE stats (type/ave/delta) on step 1530000 - 2 0.95696 5.4556e-06 - 2 104.52 0.000587889 ----------------- Step 1530000 ----- CPU = 11217.0349 (sec) ---------------- -TotEng = -3314.8585 KinEng = 645.5493 Temp = 299.1276 -PotEng = -3960.4078 E_bond = 0.4455 E_angle = 1.8973 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.8086 -E_coul = 27096.4929 E_long = -31754.0521 Press = -1118.7287 -Volume = 11014.6276 + 2 0.95701 6.27054e-06 + 2 104.52 0.000517073 +---------------- Step 1530000 ----- CPU = 14590.7212 (sec) ---------------- +TotEng = -3238.1076 KinEng = 668.9729 Temp = 309.9814 +PotEng = -3907.0804 E_bond = 1.7258 E_angle = 1.4754 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9607 +E_coul = 27124.9309 E_long = -31735.1732 Press = -453.3267 +Volume = 10982.8301 SHAKE stats (type/ave/delta) on step 1535000 - 2 0.957035 7.83019e-06 - 2 104.52 0.000762732 ----------------- Step 1535000 ----- CPU = 11254.6781 (sec) ---------------- -TotEng = -3310.0054 KinEng = 634.5715 Temp = 294.0409 -PotEng = -3944.5769 E_bond = 0.5584 E_angle = 2.8965 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.9994 -E_coul = 27050.7780 E_long = -31754.8092 Press = 372.9289 -Volume = 11114.7856 + 2 0.957003 7.03012e-06 + 2 104.52 0.000579283 +---------------- Step 1535000 ----- CPU = 14638.5420 (sec) ---------------- +TotEng = -3370.9415 KinEng = 601.4332 Temp = 278.6856 +PotEng = -3972.3747 E_bond = 0.5022 E_angle = 5.1483 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.2954 +E_coul = 27009.8583 E_long = -31737.1788 Press = -69.0476 +Volume = 10845.9989 SHAKE stats (type/ave/delta) on step 1540000 - 2 0.956978 5.29569e-06 - 2 104.52 0.00048081 ----------------- Step 1540000 ----- CPU = 11292.7250 (sec) ---------------- -TotEng = -3350.0121 KinEng = 663.4264 Temp = 307.4113 -PotEng = -4013.4384 E_bond = 0.2856 E_angle = 2.2604 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.4803 -E_coul = 26963.1892 E_long = -31757.6539 Press = -152.7669 -Volume = 11172.8915 + 2 0.957006 1.28218e-05 + 2 104.52 0.000987519 +---------------- Step 1540000 ----- CPU = 14686.1589 (sec) ---------------- +TotEng = -3272.9019 KinEng = 664.6055 Temp = 307.9577 +PotEng = -3937.5074 E_bond = 2.8821 E_angle = 3.3268 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.4613 +E_coul = 27098.3655 E_long = -31735.5431 Press = -844.4310 +Volume = 11126.4584 SHAKE stats (type/ave/delta) on step 1545000 - 2 0.956954 1.5384e-05 - 2 104.52 0.00123306 ----------------- Step 1545000 ----- CPU = 11329.6930 (sec) ---------------- -TotEng = -3328.0424 KinEng = 661.5675 Temp = 306.5500 -PotEng = -3989.6099 E_bond = 0.7441 E_angle = 2.8071 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7132 -E_coul = 27015.3511 E_long = -31756.2253 Press = -223.2994 -Volume = 10911.8893 + 2 0.957036 4.61444e-06 + 2 104.52 0.000365539 +---------------- Step 1545000 ----- CPU = 14733.6305 (sec) ---------------- +TotEng = -3210.0512 KinEng = 660.2462 Temp = 305.9377 +PotEng = -3870.2974 E_bond = 0.2511 E_angle = 3.2246 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.1569 +E_coul = 27185.0406 E_long = -31735.9707 Press = -794.2839 +Volume = 11129.4600 SHAKE stats (type/ave/delta) on step 1550000 - 2 0.957001 8.96497e-06 - 2 104.52 0.00067968 ----------------- Step 1550000 ----- CPU = 11367.3847 (sec) ---------------- -TotEng = -3291.3696 KinEng = 650.9055 Temp = 301.6095 -PotEng = -3942.2751 E_bond = 1.7341 E_angle = 0.6024 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.9261 -E_coul = 27103.2544 E_long = -31750.7923 Press = -559.2026 -Volume = 11069.8258 + 2 0.956987 5.44024e-06 + 2 104.52 0.000439955 +---------------- Step 1550000 ----- CPU = 14781.7982 (sec) ---------------- +TotEng = -3327.9315 KinEng = 648.3330 Temp = 300.4175 +PotEng = -3976.2645 E_bond = 0.6730 E_angle = 1.6676 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8314 +E_coul = 27005.3308 E_long = -31736.7674 Press = 245.9373 +Volume = 10789.6600 SHAKE stats (type/ave/delta) on step 1555000 - 2 0.957043 1.03048e-05 - 2 104.52 0.000630831 ----------------- Step 1555000 ----- CPU = 11404.1017 (sec) ---------------- -TotEng = -3304.3908 KinEng = 608.6920 Temp = 282.0491 -PotEng = -3913.0829 E_bond = 0.1564 E_angle = 2.0851 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.9981 -E_coul = 27093.7090 E_long = -31754.0315 Press = 536.4230 -Volume = 10868.9492 + 2 0.957016 7.15724e-06 + 2 104.52 0.000484941 +---------------- Step 1555000 ----- CPU = 14830.2988 (sec) ---------------- +TotEng = -3311.9871 KinEng = 660.5891 Temp = 306.0966 +PotEng = -3972.5761 E_bond = 0.7228 E_angle = 4.9183 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.2436 +E_coul = 27038.2337 E_long = -31736.6946 Press = -1029.4436 +Volume = 11092.7818 SHAKE stats (type/ave/delta) on step 1560000 - 2 0.957016 4.00242e-06 - 2 104.52 0.000408219 ----------------- Step 1560000 ----- CPU = 11441.1450 (sec) ---------------- -TotEng = -3314.3594 KinEng = 640.3392 Temp = 296.7134 -PotEng = -3954.6986 E_bond = 0.1976 E_angle = 0.7465 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.1028 -E_coul = 27077.0694 E_long = -31755.8150 Press = -407.7406 -Volume = 10874.6497 + 2 0.956903 9.43674e-06 + 2 104.52 0.00144853 +---------------- Step 1560000 ----- CPU = 14878.4546 (sec) ---------------- +TotEng = -3258.7214 KinEng = 630.1454 Temp = 291.9899 +PotEng = -3888.8668 E_bond = 1.7853 E_angle = 2.6046 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2706 +E_coul = 27101.2651 E_long = -31732.7924 Press = 615.4499 +Volume = 10871.3895 SHAKE stats (type/ave/delta) on step 1565000 - 2 0.956964 4.65471e-06 - 2 104.52 0.000428806 ----------------- Step 1565000 ----- CPU = 11478.2707 (sec) ---------------- -TotEng = -3337.3438 KinEng = 627.8458 Temp = 290.9244 -PotEng = -3965.1896 E_bond = 0.0688 E_angle = 0.7257 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.8451 -E_coul = 27072.2926 E_long = -31753.1219 Press = -581.3810 -Volume = 10915.1736 + 2 0.95697 6.23404e-06 + 2 104.52 0.00048253 +---------------- Step 1565000 ----- CPU = 14926.7674 (sec) ---------------- +TotEng = -3273.5599 KinEng = 644.8659 Temp = 298.8110 +PotEng = -3918.4257 E_bond = 1.7031 E_angle = 1.0506 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7764 +E_coul = 27100.3944 E_long = -31737.3502 Press = -7.2033 +Volume = 10910.3340 SHAKE stats (type/ave/delta) on step 1570000 - 2 0.956996 7.09814e-06 - 2 104.52 0.00072435 ----------------- Step 1570000 ----- CPU = 11516.2882 (sec) ---------------- -TotEng = -3292.4810 KinEng = 653.0455 Temp = 302.6012 -PotEng = -3945.5265 E_bond = 0.2257 E_angle = 0.5277 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.0044 -E_coul = 27072.5626 E_long = -31749.8468 Press = 48.1305 -Volume = 10763.4913 + 2 0.956976 9.47243e-06 + 2 104.52 0.000631488 +---------------- Step 1570000 ----- CPU = 14975.1664 (sec) ---------------- +TotEng = -3367.3257 KinEng = 608.9357 Temp = 282.1620 +PotEng = -3976.2614 E_bond = 1.6731 E_angle = 2.0397 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6627 +E_coul = 27001.0723 E_long = -31739.7093 Press = 441.3890 +Volume = 11038.8801 SHAKE stats (type/ave/delta) on step 1575000 - 2 0.956949 9.92235e-06 - 2 104.52 0.00106392 ----------------- Step 1575000 ----- CPU = 11553.8344 (sec) ---------------- -TotEng = -3301.9395 KinEng = 635.1993 Temp = 294.3318 -PotEng = -3937.1388 E_bond = 0.0457 E_angle = 0.9173 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6619 -E_coul = 27061.6703 E_long = -31757.4341 Press = 621.3126 -Volume = 10873.8494 + 2 0.956997 6.90949e-06 + 2 104.52 0.000604998 +---------------- Step 1575000 ----- CPU = 15022.8031 (sec) ---------------- +TotEng = -3357.3085 KinEng = 625.0602 Temp = 289.6336 +PotEng = -3982.3687 E_bond = 0.9787 E_angle = 3.9286 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.9821 +E_coul = 26945.0418 E_long = -31737.2999 Press = 1530.5181 +Volume = 10634.0819 SHAKE stats (type/ave/delta) on step 1580000 - 2 0.957052 4.46532e-06 - 2 104.52 0.000415451 ----------------- Step 1580000 ----- CPU = 11591.0335 (sec) ---------------- -TotEng = -3308.4345 KinEng = 643.9304 Temp = 298.3775 -PotEng = -3952.3649 E_bond = 0.5243 E_angle = 0.6986 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.5048 -E_coul = 27064.0500 E_long = -31756.1426 Press = -207.2066 -Volume = 11041.5104 + 2 0.957025 5.63713e-06 + 2 104.52 0.000481769 +---------------- Step 1580000 ----- CPU = 15070.6221 (sec) ---------------- +TotEng = -3265.1869 KinEng = 652.5947 Temp = 302.3923 +PotEng = -3917.7816 E_bond = 0.5940 E_angle = 1.7917 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.0152 +E_coul = 27099.3484 E_long = -31735.5309 Press = -590.6812 +Volume = 11223.1426 SHAKE stats (type/ave/delta) on step 1585000 - 2 0.956955 7.96307e-06 - 2 104.52 0.000680506 ----------------- Step 1585000 ----- CPU = 11627.6927 (sec) ---------------- -TotEng = -3297.7178 KinEng = 688.9767 Temp = 319.2506 -PotEng = -3986.6945 E_bond = 0.5082 E_angle = 1.1361 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.7404 -E_coul = 27040.7087 E_long = -31754.7879 Press = -439.9435 -Volume = 11059.1774 + 2 0.956976 1.89102e-05 + 2 104.52 0.00258353 +---------------- Step 1585000 ----- CPU = 15118.6823 (sec) ---------------- +TotEng = -3329.6589 KinEng = 633.4112 Temp = 293.5032 +PotEng = -3963.0701 E_bond = 0.9646 E_angle = 0.8059 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.5742 +E_coul = 26988.1044 E_long = -31732.5193 Press = 781.2038 +Volume = 10774.0860 SHAKE stats (type/ave/delta) on step 1590000 - 2 0.957046 5.85228e-06 - 2 104.52 0.00042804 ----------------- Step 1590000 ----- CPU = 11664.8460 (sec) ---------------- -TotEng = -3279.7867 KinEng = 684.6423 Temp = 317.2421 -PotEng = -3964.4290 E_bond = 0.3344 E_angle = 0.8482 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.8379 -E_coul = 27076.6694 E_long = -31755.1190 Press = -319.0471 -Volume = 10752.5064 + 2 0.956993 5.95557e-06 + 2 104.52 0.000589636 +---------------- Step 1590000 ----- CPU = 15166.7880 (sec) ---------------- +TotEng = -3276.9579 KinEng = 626.5242 Temp = 290.3120 +PotEng = -3903.4821 E_bond = 0.7490 E_angle = 1.6998 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9726 +E_coul = 27094.9215 E_long = -31736.8251 Press = -6.2058 +Volume = 10954.2033 SHAKE stats (type/ave/delta) on step 1595000 - 2 0.956991 1.32843e-05 - 2 104.52 0.00072875 ----------------- Step 1595000 ----- CPU = 11701.7494 (sec) ---------------- -TotEng = -3287.5754 KinEng = 627.3798 Temp = 290.7084 -PotEng = -3914.9552 E_bond = 0.2265 E_angle = 0.4826 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.2291 -E_coul = 27139.7008 E_long = -31754.5942 Press = -303.9800 -Volume = 10829.5437 + 2 0.956964 5.73787e-06 + 2 104.52 0.000523415 +---------------- Step 1595000 ----- CPU = 15214.8830 (sec) ---------------- +TotEng = -3316.5940 KinEng = 617.6906 Temp = 286.2188 +PotEng = -3934.2845 E_bond = 1.8206 E_angle = 2.2101 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1255 +E_coul = 27047.6460 E_long = -31735.0867 Press = -306.7136 +Volume = 11153.6541 SHAKE stats (type/ave/delta) on step 1600000 - 2 0.956957 5.5662e-06 - 2 104.52 0.000455961 ----------------- Step 1600000 ----- CPU = 11739.7983 (sec) ---------------- -TotEng = -3329.4840 KinEng = 628.1882 Temp = 291.0830 -PotEng = -3957.6722 E_bond = 0.1829 E_angle = 1.2100 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.5396 -E_coul = 27087.7710 E_long = -31756.3757 Press = -736.7826 -Volume = 10874.1760 + 2 0.956967 1.0783e-05 + 2 104.52 0.0011872 +---------------- Step 1600000 ----- CPU = 15264.1951 (sec) ---------------- +TotEng = -3321.8974 KinEng = 635.8317 Temp = 294.6248 +PotEng = -3957.7291 E_bond = 1.1984 E_angle = 1.5388 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.7244 +E_coul = 27040.3585 E_long = -31737.5492 Press = -367.9571 +Volume = 11072.0449 SHAKE stats (type/ave/delta) on step 1605000 - 2 0.957002 5.10603e-06 - 2 104.52 0.000484336 ----------------- Step 1605000 ----- CPU = 11778.1634 (sec) ---------------- -TotEng = -3356.1750 KinEng = 625.9524 Temp = 290.0470 -PotEng = -3982.1274 E_bond = 0.1138 E_angle = 1.7408 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.2881 -E_coul = 26988.6072 E_long = -31755.8773 Press = 426.5631 -Volume = 11116.9617 + 2 0.957027 1.10982e-05 + 2 104.52 0.000635358 +---------------- Step 1605000 ----- CPU = 15312.3635 (sec) ---------------- +TotEng = -3289.2950 KinEng = 632.7880 Temp = 293.2145 +PotEng = -3922.0831 E_bond = 0.9189 E_angle = 3.1540 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.9247 +E_coul = 27099.8588 E_long = -31734.9394 Press = -499.4994 +Volume = 10974.1569 SHAKE stats (type/ave/delta) on step 1610000 - 2 0.956976 6.71553e-06 - 2 104.52 0.000688769 ----------------- Step 1610000 ----- CPU = 11815.1106 (sec) ---------------- -TotEng = -3320.5486 KinEng = 643.1272 Temp = 298.0053 -PotEng = -3963.6758 E_bond = 0.1660 E_angle = 2.2788 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.7457 -E_coul = 27034.4967 E_long = -31752.3631 Press = 302.4128 -Volume = 10840.7765 + 2 0.957002 1.35969e-05 + 2 104.52 0.000885895 +---------------- Step 1610000 ----- CPU = 15359.1775 (sec) ---------------- +TotEng = -3299.5506 KinEng = 645.4559 Temp = 299.0844 +PotEng = -3945.0065 E_bond = 0.1080 E_angle = 1.1688 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.9613 +E_coul = 27045.4209 E_long = -31734.6655 Press = 109.2473 +Volume = 11062.0040 SHAKE stats (type/ave/delta) on step 1615000 - 2 0.956958 9.36642e-06 - 2 104.52 0.00114612 ----------------- Step 1615000 ----- CPU = 11852.9500 (sec) ---------------- -TotEng = -3278.4740 KinEng = 649.6589 Temp = 301.0319 -PotEng = -3928.1330 E_bond = 1.0573 E_angle = 1.1569 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6674 -E_coul = 27067.1034 E_long = -31755.1180 Press = 938.1005 -Volume = 10759.2826 + 2 0.956964 4.7381e-06 + 2 104.52 0.000432508 +---------------- Step 1615000 ----- CPU = 15406.4774 (sec) ---------------- +TotEng = -3337.9463 KinEng = 648.5613 Temp = 300.5233 +PotEng = -3986.5075 E_bond = 2.7840 E_angle = 2.8494 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.1166 +E_coul = 26984.1563 E_long = -31736.4139 Press = 127.3283 +Volume = 11008.8862 SHAKE stats (type/ave/delta) on step 1620000 - 2 0.957023 6.24747e-06 - 2 104.52 0.000648242 ----------------- Step 1620000 ----- CPU = 11890.8670 (sec) ---------------- -TotEng = -3335.8934 KinEng = 649.6524 Temp = 301.0289 -PotEng = -3985.5458 E_bond = 1.1986 E_angle = 1.5698 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.6531 -E_coul = 27058.3093 E_long = -31753.2766 Press = -1191.8984 -Volume = 11042.3926 + 2 0.957013 6.79509e-06 + 2 104.52 0.000604846 +---------------- Step 1620000 ----- CPU = 15454.5380 (sec) ---------------- +TotEng = -3329.2974 KinEng = 631.0739 Temp = 292.4202 +PotEng = -3960.3712 E_bond = 0.7552 E_angle = 3.1276 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.1551 +E_coul = 26978.2596 E_long = -31737.6688 Press = 649.1432 +Volume = 11049.3855 SHAKE stats (type/ave/delta) on step 1625000 - 2 0.95701 5.25545e-06 - 2 104.52 0.000407702 ----------------- Step 1625000 ----- CPU = 11928.0256 (sec) ---------------- -TotEng = -3358.4690 KinEng = 645.6467 Temp = 299.1728 -PotEng = -4004.1157 E_bond = 0.5588 E_angle = 1.9101 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2980 -E_coul = 26984.0920 E_long = -31756.9745 Press = -283.6955 -Volume = 11050.8275 + 2 0.957043 4.90652e-06 + 2 104.52 0.000406735 +---------------- Step 1625000 ----- CPU = 15502.1441 (sec) ---------------- +TotEng = -3281.3302 KinEng = 648.1112 Temp = 300.3148 +PotEng = -3929.4415 E_bond = 1.3094 E_angle = 1.1514 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.4018 +E_coul = 27068.5422 E_long = -31738.8464 Press = 258.9615 +Volume = 10950.6677 SHAKE stats (type/ave/delta) on step 1630000 - 2 0.957031 7.93271e-06 - 2 104.52 0.000559804 ----------------- Step 1630000 ----- CPU = 11963.1467 (sec) ---------------- -TotEng = -3277.2315 KinEng = 666.6132 Temp = 308.8880 -PotEng = -3943.8447 E_bond = 0.2104 E_angle = 1.5074 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7486 -E_coul = 27093.0285 E_long = -31754.3396 Press = -718.8283 -Volume = 11134.7867 + 2 0.956967 4.55965e-06 + 2 104.52 0.000419589 +---------------- Step 1630000 ----- CPU = 15548.2183 (sec) ---------------- +TotEng = -3304.0042 KinEng = 640.0843 Temp = 296.5953 +PotEng = -3944.0885 E_bond = 1.5850 E_angle = 0.5161 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.7611 +E_coul = 27062.6683 E_long = -31736.6189 Press = 443.6710 +Volume = 10639.1043 SHAKE stats (type/ave/delta) on step 1635000 - 2 0.95702 1.03229e-05 - 2 104.52 0.00117036 ----------------- Step 1635000 ----- CPU = 11998.8111 (sec) ---------------- -TotEng = -3286.1931 KinEng = 633.0385 Temp = 293.3305 -PotEng = -3919.2316 E_bond = 1.1639 E_angle = 1.5301 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.3863 -E_coul = 27127.2116 E_long = -31752.5235 Press = -528.5842 -Volume = 11071.4007 + 2 0.956945 6.73778e-06 + 2 104.52 0.000429679 +---------------- Step 1635000 ----- CPU = 15594.7641 (sec) ---------------- +TotEng = -3316.9423 KinEng = 656.2882 Temp = 304.1037 +PotEng = -3973.2306 E_bond = 1.2560 E_angle = 0.6905 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.1395 +E_coul = 26967.2473 E_long = -31738.5639 Press = 1051.5869 +Volume = 10993.0348 SHAKE stats (type/ave/delta) on step 1640000 - 2 0.956995 4.53847e-06 - 2 104.52 0.000475803 ----------------- Step 1640000 ----- CPU = 12034.2281 (sec) ---------------- -TotEng = -3301.8866 KinEng = 628.2168 Temp = 291.0963 -PotEng = -3930.1033 E_bond = 0.5397 E_angle = 3.1221 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.5194 -E_coul = 27073.5929 E_long = -31753.8774 Press = 98.4221 -Volume = 11121.0344 + 2 0.957022 5.07272e-06 + 2 104.52 0.000418465 +---------------- Step 1640000 ----- CPU = 15640.7587 (sec) ---------------- +TotEng = -3292.6049 KinEng = 650.1881 Temp = 301.2771 +PotEng = -3942.7930 E_bond = 0.0565 E_angle = 1.0175 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.9880 +E_coul = 27023.6828 E_long = -31736.5378 Press = 600.9702 +Volume = 11003.1796 SHAKE stats (type/ave/delta) on step 1645000 - 2 0.957039 7.32812e-06 - 2 104.52 0.000644801 ----------------- Step 1645000 ----- CPU = 12069.9797 (sec) ---------------- -TotEng = -3286.1754 KinEng = 661.6955 Temp = 306.6093 -PotEng = -3947.8709 E_bond = 0.4333 E_angle = 1.9635 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.9828 -E_coul = 27078.5805 E_long = -31753.8310 Press = -524.2695 -Volume = 11119.6321 + 2 0.957015 6.27645e-06 + 2 104.52 0.000476858 +---------------- Step 1645000 ----- CPU = 15686.5813 (sec) ---------------- +TotEng = -3341.9343 KinEng = 612.1498 Temp = 283.6514 +PotEng = -3954.0842 E_bond = 1.8106 E_angle = 1.5146 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 652.3848 +E_coul = 27128.3112 E_long = -31738.1053 Press = -1984.8401 +Volume = 10956.8496 SHAKE stats (type/ave/delta) on step 1650000 - 2 0.957002 5.93205e-06 - 2 104.52 0.000393385 ----------------- Step 1650000 ----- CPU = 12105.0851 (sec) ---------------- -TotEng = -3301.5191 KinEng = 644.5568 Temp = 298.6677 -PotEng = -3946.0758 E_bond = 0.7329 E_angle = 2.0544 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.8514 -E_coul = 27021.6495 E_long = -31755.3640 Press = 921.0325 -Volume = 10833.7416 + 2 0.956937 7.33041e-06 + 2 104.52 0.000561999 +---------------- Step 1650000 ----- CPU = 15732.1530 (sec) ---------------- +TotEng = -3338.2772 KinEng = 614.9612 Temp = 284.9540 +PotEng = -3953.2383 E_bond = 2.8766 E_angle = 0.8925 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.0554 +E_coul = 27044.2653 E_long = -31737.3281 Press = -234.7392 +Volume = 11132.1294 SHAKE stats (type/ave/delta) on step 1655000 - 2 0.956983 7.26791e-06 - 2 104.52 0.000589909 ----------------- Step 1655000 ----- CPU = 12142.6306 (sec) ---------------- -TotEng = -3330.4596 KinEng = 655.7818 Temp = 303.8691 -PotEng = -3986.2414 E_bond = 0.3438 E_angle = 2.5211 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.4433 -E_coul = 27008.9376 E_long = -31755.4872 Press = 418.0865 -Volume = 10834.2277 + 2 0.956972 9.07529e-06 + 2 104.52 0.000901936 +---------------- Step 1655000 ----- CPU = 15780.6407 (sec) ---------------- +TotEng = -3336.2215 KinEng = 653.4044 Temp = 302.7675 +PotEng = -3989.6259 E_bond = 1.8312 E_angle = 1.4055 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.0759 +E_coul = 26957.0307 E_long = -31739.9691 Press = 687.7061 +Volume = 10927.7295 SHAKE stats (type/ave/delta) on step 1660000 - 2 0.957031 6.45014e-06 - 2 104.52 0.000698173 ----------------- Step 1660000 ----- CPU = 12180.3164 (sec) ---------------- -TotEng = -3337.3968 KinEng = 631.5772 Temp = 292.6534 -PotEng = -3968.9741 E_bond = 0.2031 E_angle = 2.3249 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 665.0326 -E_coul = 27117.5917 E_long = -31754.1264 Press = -1785.7393 -Volume = 10967.1086 + 2 0.956997 5.61722e-06 + 2 104.52 0.000781822 +---------------- Step 1660000 ----- CPU = 15828.8002 (sec) ---------------- +TotEng = -3251.9392 KinEng = 680.7976 Temp = 315.4606 +PotEng = -3932.7368 E_bond = 0.9250 E_angle = 1.9368 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.4234 +E_coul = 27099.7427 E_long = -31738.7647 Press = -810.8406 +Volume = 11132.3104 SHAKE stats (type/ave/delta) on step 1665000 - 2 0.957027 7.70631e-06 - 2 104.52 0.000554184 ----------------- Step 1665000 ----- CPU = 12217.2461 (sec) ---------------- -TotEng = -3291.1550 KinEng = 650.2399 Temp = 301.3011 -PotEng = -3941.3949 E_bond = 0.1775 E_angle = 1.4665 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.5064 -E_coul = 27081.2433 E_long = -31755.7886 Press = 38.0465 -Volume = 10880.9288 + 2 0.956928 5.08238e-06 + 2 104.52 0.000447197 +---------------- Step 1665000 ----- CPU = 15877.2346 (sec) ---------------- +TotEng = -3385.8965 KinEng = 635.5609 Temp = 294.4993 +PotEng = -4021.4574 E_bond = 0.5458 E_angle = 0.8047 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.6214 +E_coul = 26910.5339 E_long = -31737.9633 Press = 602.9725 +Volume = 10912.2110 SHAKE stats (type/ave/delta) on step 1670000 - 2 0.956956 5.25853e-06 - 2 104.52 0.000550763 ----------------- Step 1670000 ----- CPU = 12254.7463 (sec) ---------------- -TotEng = -3308.8917 KinEng = 660.2547 Temp = 305.9417 -PotEng = -3969.1464 E_bond = 0.4147 E_angle = 1.0526 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3218 -E_coul = 27021.2219 E_long = -31758.1574 Press = 540.2782 -Volume = 10827.1643 + 2 0.956984 7.01846e-06 + 2 104.52 0.000556973 +---------------- Step 1670000 ----- CPU = 15924.7470 (sec) ---------------- +TotEng = -3249.6990 KinEng = 682.3737 Temp = 316.1909 +PotEng = -3932.0727 E_bond = 2.7122 E_angle = 1.5444 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.1459 +E_coul = 27037.4277 E_long = -31737.9030 Press = 559.9555 +Volume = 10998.7222 SHAKE stats (type/ave/delta) on step 1675000 - 2 0.956972 4.92041e-06 - 2 104.52 0.000443535 ----------------- Step 1675000 ----- CPU = 12291.9485 (sec) ---------------- -TotEng = -3249.9286 KinEng = 673.8706 Temp = 312.2509 -PotEng = -3923.7992 E_bond = 0.1867 E_angle = 0.7864 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.2996 -E_coul = 27100.2385 E_long = -31756.3105 Press = -251.2583 -Volume = 11135.7871 + 2 0.957006 7.97234e-06 + 2 104.52 0.000474158 +---------------- Step 1675000 ----- CPU = 15972.8029 (sec) ---------------- +TotEng = -3228.8709 KinEng = 684.3227 Temp = 317.0940 +PotEng = -3913.1935 E_bond = 1.7010 E_angle = 0.6562 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.0991 +E_coul = 27109.6415 E_long = -31739.2912 Press = 215.3868 +Volume = 10784.1166 SHAKE stats (type/ave/delta) on step 1680000 - 2 0.957003 4.88212e-06 - 2 104.52 0.00045058 ----------------- Step 1680000 ----- CPU = 12330.1279 (sec) ---------------- -TotEng = -3329.3215 KinEng = 655.9426 Temp = 303.9436 -PotEng = -3985.2641 E_bond = 0.0478 E_angle = 0.9055 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.2071 -E_coul = 27009.4570 E_long = -31756.8813 Press = 377.6722 -Volume = 10841.1231 + 2 0.956938 4.75917e-06 + 2 104.52 0.000380895 +---------------- Step 1680000 ----- CPU = 16020.8170 (sec) ---------------- +TotEng = -3348.5725 KinEng = 667.0860 Temp = 309.1071 +PotEng = -4015.6585 E_bond = 2.0552 E_angle = 0.7593 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.2126 +E_coul = 27009.7874 E_long = -31737.4731 Press = -1509.6655 +Volume = 11197.9938 SHAKE stats (type/ave/delta) on step 1685000 - 2 0.956988 6.29893e-06 - 2 104.52 0.000648366 ----------------- Step 1685000 ----- CPU = 12367.3847 (sec) ---------------- -TotEng = -3253.7446 KinEng = 655.6439 Temp = 303.8052 -PotEng = -3909.3885 E_bond = 0.3103 E_angle = 1.1559 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.8130 -E_coul = 27104.6377 E_long = -31753.3055 Press = -307.3429 -Volume = 11320.4415 + 2 0.957032 5.25333e-06 + 2 104.52 0.000558172 +---------------- Step 1685000 ----- CPU = 16069.4799 (sec) ---------------- +TotEng = -3293.0291 KinEng = 642.0060 Temp = 297.4858 +PotEng = -3935.0350 E_bond = 2.2406 E_angle = 1.1382 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6864 +E_coul = 27068.3073 E_long = -31736.4075 Press = -264.2205 +Volume = 11013.0715 SHAKE stats (type/ave/delta) on step 1690000 - 2 0.957026 9.52153e-06 - 2 104.52 0.000708456 ----------------- Step 1690000 ----- CPU = 12404.3411 (sec) ---------------- -TotEng = -3274.4389 KinEng = 654.5621 Temp = 303.3039 -PotEng = -3929.0010 E_bond = 0.0974 E_angle = 1.6410 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.8354 -E_coul = 27039.3013 E_long = -31753.8761 Press = 786.0451 -Volume = 11245.6249 + 2 0.956973 1.38786e-05 + 2 104.52 0.00154613 +---------------- Step 1690000 ----- CPU = 16116.5849 (sec) ---------------- +TotEng = -3316.6187 KinEng = 657.0205 Temp = 304.4430 +PotEng = -3973.6392 E_bond = 1.2391 E_angle = 1.9291 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5764 +E_coul = 27019.7104 E_long = -31737.0942 Press = -442.5312 +Volume = 11048.6834 SHAKE stats (type/ave/delta) on step 1695000 - 2 0.956948 9.59837e-06 - 2 104.52 0.00108736 ----------------- Step 1695000 ----- CPU = 12441.4500 (sec) ---------------- -TotEng = -3277.4355 KinEng = 687.7242 Temp = 318.6702 -PotEng = -3965.1596 E_bond = 0.3200 E_angle = 1.4812 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1781 -E_coul = 27028.8583 E_long = -31754.9973 Press = 494.2556 -Volume = 10895.4221 + 2 0.956977 4.75239e-06 + 2 104.52 0.000364964 +---------------- Step 1695000 ----- CPU = 16163.3297 (sec) ---------------- +TotEng = -3282.6196 KinEng = 647.3000 Temp = 299.9389 +PotEng = -3929.9195 E_bond = 2.9260 E_angle = 3.6763 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2422 +E_coul = 27035.5967 E_long = -31735.3607 Press = 641.5610 +Volume = 11004.9708 SHAKE stats (type/ave/delta) on step 1700000 - 2 0.956965 1.55491e-05 - 2 104.52 0.000798952 ----------------- Step 1700000 ----- CPU = 12478.1118 (sec) ---------------- -TotEng = -3303.3853 KinEng = 665.4463 Temp = 308.3473 -PotEng = -3968.8316 E_bond = 0.2234 E_angle = 1.5721 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.1670 -E_coul = 26995.9416 E_long = -31753.7357 Press = 501.3814 -Volume = 11080.3502 + 2 0.95703 8.29275e-06 + 2 104.52 0.000736529 +---------------- Step 1700000 ----- CPU = 16210.9108 (sec) ---------------- +TotEng = -3315.3869 KinEng = 621.7152 Temp = 288.0836 +PotEng = -3937.1021 E_bond = 3.8213 E_angle = 0.4495 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1035 +E_coul = 27036.0348 E_long = -31736.5112 Press = -32.8495 +Volume = 11140.9287 SHAKE stats (type/ave/delta) on step 1705000 - 2 0.956975 1.23966e-05 - 2 104.52 0.00114641 ----------------- Step 1705000 ----- CPU = 12515.5089 (sec) ---------------- -TotEng = -3334.3612 KinEng = 646.9741 Temp = 299.7879 -PotEng = -3981.3353 E_bond = 1.8766 E_angle = 1.3104 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.3999 -E_coul = 27039.3007 E_long = -31756.2230 Press = -911.4557 -Volume = 11145.3370 + 2 0.957023 1.03742e-05 + 2 104.52 0.000485554 +---------------- Step 1705000 ----- CPU = 16258.5615 (sec) ---------------- +TotEng = -3303.7282 KinEng = 630.9309 Temp = 292.3539 +PotEng = -3934.6592 E_bond = 3.4588 E_angle = 1.3098 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.3277 +E_coul = 27099.8165 E_long = -31737.5720 Press = -576.4473 +Volume = 11065.5577 SHAKE stats (type/ave/delta) on step 1710000 - 2 0.956998 4.53918e-06 - 2 104.52 0.000442192 ----------------- Step 1710000 ----- CPU = 12553.0187 (sec) ---------------- -TotEng = -3300.4154 KinEng = 643.5120 Temp = 298.1836 -PotEng = -3943.9274 E_bond = 0.4227 E_angle = 2.4965 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5205 -E_coul = 27032.8147 E_long = -31754.1820 Press = 905.0583 -Volume = 10765.0000 + 2 0.956984 5.32703e-06 + 2 104.52 0.000412609 +---------------- Step 1710000 ----- CPU = 16307.0707 (sec) ---------------- +TotEng = -3294.8852 KinEng = 637.0964 Temp = 295.2108 +PotEng = -3931.9816 E_bond = 2.0283 E_angle = 1.3787 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.1215 +E_coul = 27086.4407 E_long = -31735.9508 Press = -231.6832 +Volume = 10866.9458 SHAKE stats (type/ave/delta) on step 1715000 - 2 0.956986 5.24984e-06 - 2 104.52 0.000467267 ----------------- Step 1715000 ----- CPU = 12590.4591 (sec) ---------------- -TotEng = -3326.0455 KinEng = 630.2573 Temp = 292.0418 -PotEng = -3956.3028 E_bond = 0.0535 E_angle = 2.2516 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.7148 -E_coul = 27059.9235 E_long = -31757.2462 Press = -274.7558 -Volume = 11134.9137 + 2 0.956937 4.87183e-06 + 2 104.52 0.000428602 +---------------- Step 1715000 ----- CPU = 16354.0041 (sec) ---------------- +TotEng = -3251.0116 KinEng = 665.9908 Temp = 308.5996 +PotEng = -3917.0023 E_bond = 0.4554 E_angle = 1.4649 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.0604 +E_coul = 27096.4490 E_long = -31737.4320 Press = -39.0768 +Volume = 10984.6306 SHAKE stats (type/ave/delta) on step 1720000 - 2 0.957016 5.816e-06 - 2 104.52 0.000444185 ----------------- Step 1720000 ----- CPU = 12627.5483 (sec) ---------------- -TotEng = -3244.7166 KinEng = 677.0639 Temp = 313.7305 -PotEng = -3921.7804 E_bond = 0.5730 E_angle = 2.4308 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3364 -E_coul = 27113.2251 E_long = -31755.3456 Press = -223.9794 -Volume = 11051.3507 + 2 0.957007 5.33972e-06 + 2 104.52 0.00047366 +---------------- Step 1720000 ----- CPU = 16400.3601 (sec) ---------------- +TotEng = -3328.9486 KinEng = 655.4154 Temp = 303.6993 +PotEng = -3984.3640 E_bond = 0.4776 E_angle = 0.2960 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.6093 +E_coul = 27032.0240 E_long = -31739.7710 Press = -562.8203 +Volume = 10896.1122 SHAKE stats (type/ave/delta) on step 1725000 - 2 0.957022 6.25255e-06 - 2 104.52 0.000506927 ----------------- Step 1725000 ----- CPU = 12663.8551 (sec) ---------------- -TotEng = -3278.4376 KinEng = 650.0512 Temp = 301.2137 -PotEng = -3928.4887 E_bond = 0.0482 E_angle = 2.5897 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.1619 -E_coul = 27090.1564 E_long = -31757.4450 Press = 530.7932 -Volume = 10662.1975 + 2 0.957016 8.51658e-06 + 2 104.52 0.000542227 +---------------- Step 1725000 ----- CPU = 16447.4996 (sec) ---------------- +TotEng = -3249.0950 KinEng = 647.1339 Temp = 299.8619 +PotEng = -3896.2289 E_bond = 1.1878 E_angle = 0.4523 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.3706 +E_coul = 27125.9050 E_long = -31739.1446 Press = -175.0795 +Volume = 10980.7116 SHAKE stats (type/ave/delta) on step 1730000 - 2 0.956957 8.92797e-06 - 2 104.52 0.000693321 ----------------- Step 1730000 ----- CPU = 12700.4284 (sec) ---------------- -TotEng = -3366.3758 KinEng = 637.4476 Temp = 295.3736 -PotEng = -4003.8234 E_bond = 1.1163 E_angle = 2.0643 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.0498 -E_coul = 26952.0020 E_long = -31757.0557 Press = 1006.3820 -Volume = 10851.9975 + 2 0.956961 9.1399e-06 + 2 104.52 0.000670912 +---------------- Step 1730000 ----- CPU = 16495.4387 (sec) ---------------- +TotEng = -3333.1816 KinEng = 637.4127 Temp = 295.3574 +PotEng = -3970.5943 E_bond = 0.7201 E_angle = 0.8543 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6603 +E_coul = 27006.9373 E_long = -31736.7662 Press = 53.2362 +Volume = 10966.1398 SHAKE stats (type/ave/delta) on step 1735000 - 2 0.957005 1.44372e-05 - 2 104.52 0.00109217 ----------------- Step 1735000 ----- CPU = 12736.8131 (sec) ---------------- -TotEng = -3368.4812 KinEng = 648.5225 Temp = 300.5053 -PotEng = -4017.0037 E_bond = 0.4262 E_angle = 0.9261 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.6490 -E_coul = 26955.4649 E_long = -31754.4699 Press = 221.5872 -Volume = 10908.3175 + 2 0.956999 5.62492e-06 + 2 104.52 0.000444988 +---------------- Step 1735000 ----- CPU = 16545.2442 (sec) ---------------- +TotEng = -3248.0887 KinEng = 657.8599 Temp = 304.8320 +PotEng = -3905.9486 E_bond = 0.5788 E_angle = 0.5189 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.1426 +E_coul = 27152.1055 E_long = -31737.2943 Press = -861.7507 +Volume = 10932.0429 SHAKE stats (type/ave/delta) on step 1740000 - 2 0.956938 5.82406e-06 - 2 104.52 0.000664926 ----------------- Step 1740000 ----- CPU = 12773.5187 (sec) ---------------- -TotEng = -3287.7317 KinEng = 651.3538 Temp = 301.8173 -PotEng = -3939.0855 E_bond = 1.6066 E_angle = 0.5104 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.3145 -E_coul = 27040.9985 E_long = -31755.5155 Press = 208.4326 -Volume = 11070.5301 + 2 0.957037 4.84127e-06 + 2 104.52 0.000442592 +---------------- Step 1740000 ----- CPU = 16594.7671 (sec) ---------------- +TotEng = -3253.3672 KinEng = 641.5434 Temp = 297.2715 +PotEng = -3894.9106 E_bond = 1.0345 E_angle = 1.7651 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.9616 +E_coul = 27150.1108 E_long = -31738.7826 Press = -393.8146 +Volume = 10862.4407 SHAKE stats (type/ave/delta) on step 1745000 - 2 0.957054 7.99551e-06 - 2 104.52 0.000621754 ----------------- Step 1745000 ----- CPU = 12810.1961 (sec) ---------------- -TotEng = -3395.9253 KinEng = 633.1815 Temp = 293.3968 -PotEng = -4029.1068 E_bond = 0.2513 E_angle = 2.5400 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.7940 -E_coul = 26907.5590 E_long = -31756.2511 Press = 789.4514 -Volume = 11070.3871 + 2 0.957005 8.92616e-06 + 2 104.52 0.000900265 +---------------- Step 1745000 ----- CPU = 16642.5667 (sec) ---------------- +TotEng = -3324.9191 KinEng = 614.7187 Temp = 284.8417 +PotEng = -3939.6378 E_bond = 1.1104 E_angle = 2.3925 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2753 +E_coul = 27035.6964 E_long = -31738.1124 Press = 580.1652 +Volume = 10782.4719 SHAKE stats (type/ave/delta) on step 1750000 - 2 0.95702 5.2772e-06 - 2 104.52 0.000477447 ----------------- Step 1750000 ----- CPU = 12846.5580 (sec) ---------------- -TotEng = -3316.9438 KinEng = 641.4970 Temp = 297.2499 -PotEng = -3958.4408 E_bond = 0.2171 E_angle = 1.2114 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.4665 -E_coul = 27084.7536 E_long = -31753.0895 Press = -636.4336 -Volume = 11010.1651 + 2 0.957009 4.48207e-06 + 2 104.52 0.0004101 +---------------- Step 1750000 ----- CPU = 16690.0307 (sec) ---------------- +TotEng = -3294.3613 KinEng = 638.4990 Temp = 295.8608 +PotEng = -3932.8603 E_bond = 1.1601 E_angle = 4.2040 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9824 +E_coul = 27067.3863 E_long = -31734.5931 Press = -258.8826 +Volume = 11101.7524 SHAKE stats (type/ave/delta) on step 1755000 - 2 0.957018 9.12345e-06 - 2 104.52 0.000625329 ----------------- Step 1755000 ----- CPU = 12882.5660 (sec) ---------------- -TotEng = -3316.1610 KinEng = 629.7543 Temp = 291.8087 -PotEng = -3945.9154 E_bond = 0.5024 E_angle = 1.2686 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.2029 -E_coul = 27099.8849 E_long = -31756.7743 Press = -850.7965 -Volume = 11045.4352 + 2 0.957061 8.15186e-06 + 2 104.52 0.000655715 +---------------- Step 1755000 ----- CPU = 16735.4380 (sec) ---------------- +TotEng = -3208.6172 KinEng = 652.1765 Temp = 302.1985 +PotEng = -3860.7937 E_bond = 0.9047 E_angle = 2.0702 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.7521 +E_coul = 27182.9687 E_long = -31735.4894 Press = -603.7459 +Volume = 11131.7482 SHAKE stats (type/ave/delta) on step 1760000 - 2 0.956997 9.44611e-06 - 2 104.52 0.000690277 ----------------- Step 1760000 ----- CPU = 12917.9884 (sec) ---------------- -TotEng = -3222.1817 KinEng = 667.2477 Temp = 309.1820 -PotEng = -3889.4294 E_bond = 0.7780 E_angle = 2.8822 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.2084 -E_coul = 27184.6254 E_long = -31754.9234 Press = -609.6090 -Volume = 11211.1496 + 2 0.957042 5.52322e-06 + 2 104.52 0.000393878 +---------------- Step 1760000 ----- CPU = 16781.0810 (sec) ---------------- +TotEng = -3330.8147 KinEng = 623.4775 Temp = 288.9003 +PotEng = -3954.2922 E_bond = 0.6344 E_angle = 2.2195 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7195 +E_coul = 27020.4823 E_long = -31735.3478 Press = 858.5604 +Volume = 10648.2618 SHAKE stats (type/ave/delta) on step 1765000 - 2 0.956929 9.8017e-06 - 2 104.52 0.000964153 ----------------- Step 1765000 ----- CPU = 12952.4005 (sec) ---------------- -TotEng = -3319.9910 KinEng = 609.9852 Temp = 282.6483 -PotEng = -3929.9762 E_bond = 0.2753 E_angle = 0.8997 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.0327 -E_coul = 27106.9247 E_long = -31755.1087 Press = -586.4163 -Volume = 11037.5772 + 2 0.957008 5.88549e-06 + 2 104.52 0.000577457 +---------------- Step 1765000 ----- CPU = 16826.4260 (sec) ---------------- +TotEng = -3297.7730 KinEng = 641.7639 Temp = 297.3736 +PotEng = -3939.5369 E_bond = 1.3918 E_angle = 2.3098 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.0247 +E_coul = 26969.8353 E_long = -31734.0985 Press = 1300.5244 +Volume = 11139.9642 SHAKE stats (type/ave/delta) on step 1770000 - 2 0.957031 7.60625e-06 - 2 104.52 0.000839652 ----------------- Step 1770000 ----- CPU = 12986.6943 (sec) ---------------- -TotEng = -3321.7320 KinEng = 650.1599 Temp = 301.2640 -PotEng = -3971.8918 E_bond = 0.8511 E_angle = 1.4483 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.1100 -E_coul = 27053.2839 E_long = -31756.5851 Press = -117.9544 -Volume = 10927.5843 + 2 0.956997 5.63067e-06 + 2 104.52 0.000516422 +---------------- Step 1770000 ----- CPU = 16872.5610 (sec) ---------------- +TotEng = -3306.2721 KinEng = 632.7746 Temp = 293.2082 +PotEng = -3939.0466 E_bond = 0.7999 E_angle = 0.4666 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.9591 +E_coul = 27103.5901 E_long = -31737.8624 Press = -934.4849 +Volume = 11229.0782 SHAKE stats (type/ave/delta) on step 1775000 - 2 0.957005 8.14873e-06 - 2 104.52 0.000728753 ----------------- Step 1775000 ----- CPU = 13021.5134 (sec) ---------------- -TotEng = -3312.6982 KinEng = 648.7077 Temp = 300.5912 -PotEng = -3961.4059 E_bond = 0.4900 E_angle = 0.5148 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.0043 -E_coul = 27032.1816 E_long = -31757.5966 Press = 320.0898 -Volume = 10986.9999 + 2 0.957008 1.30721e-05 + 2 104.52 0.000728545 +---------------- Step 1775000 ----- CPU = 16916.7880 (sec) ---------------- +TotEng = -3299.7738 KinEng = 652.9927 Temp = 302.5767 +PotEng = -3952.7665 E_bond = 1.1442 E_angle = 1.0585 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5996 +E_coul = 27034.2469 E_long = -31737.8157 Press = 155.4287 +Volume = 10940.9096 SHAKE stats (type/ave/delta) on step 1780000 - 2 0.957029 1.19732e-05 - 2 104.52 0.000920808 ----------------- Step 1780000 ----- CPU = 13059.3084 (sec) ---------------- -TotEng = -3268.0312 KinEng = 636.1559 Temp = 294.7750 -PotEng = -3904.1871 E_bond = 0.0341 E_angle = 1.3259 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9490 -E_coul = 27111.5613 E_long = -31753.0575 Press = 359.9906 -Volume = 10869.1183 + 2 0.957052 5.12079e-06 + 2 104.52 0.000489961 +---------------- Step 1780000 ----- CPU = 16964.4830 (sec) ---------------- +TotEng = -3334.0401 KinEng = 629.0783 Temp = 291.4955 +PotEng = -3963.1184 E_bond = 1.0971 E_angle = 0.7422 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.8777 +E_coul = 26993.9302 E_long = -31739.7657 Press = 627.0998 +Volume = 11065.5922 SHAKE stats (type/ave/delta) on step 1785000 - 2 0.95696 1.10968e-05 - 2 104.52 0.000871376 ----------------- Step 1785000 ----- CPU = 13097.7943 (sec) ---------------- -TotEng = -3267.5464 KinEng = 645.9511 Temp = 299.3138 -PotEng = -3913.4974 E_bond = 0.0474 E_angle = 1.0593 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.3719 -E_coul = 27130.2254 E_long = -31757.2013 Press = -284.8651 -Volume = 10993.6673 + 2 0.95703 1.01247e-05 + 2 104.52 0.00110197 +---------------- Step 1785000 ----- CPU = 17012.7254 (sec) ---------------- +TotEng = -3268.2687 KinEng = 648.4335 Temp = 300.4641 +PotEng = -3916.7023 E_bond = 0.8788 E_angle = 0.4020 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.1145 +E_coul = 27128.3985 E_long = -31736.4961 Press = -602.2326 +Volume = 11026.5487 SHAKE stats (type/ave/delta) on step 1790000 - 2 0.957016 5.87981e-06 - 2 104.52 0.000598537 ----------------- Step 1790000 ----- CPU = 13134.2339 (sec) ---------------- -TotEng = -3210.6171 KinEng = 695.6874 Temp = 322.3601 -PotEng = -3906.3045 E_bond = 0.3155 E_angle = 0.5593 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.5430 -E_coul = 27141.0915 E_long = -31754.8137 Press = -374.6314 -Volume = 11200.7664 + 2 0.956999 1.71471e-05 + 2 104.52 0.00134014 +---------------- Step 1790000 ----- CPU = 17060.8557 (sec) ---------------- +TotEng = -3271.9441 KinEng = 649.4105 Temp = 300.9168 +PotEng = -3921.3546 E_bond = 0.6489 E_angle = 0.6422 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.5250 +E_coul = 27066.0299 E_long = -31736.2006 Press = 195.8166 +Volume = 11015.5383 SHAKE stats (type/ave/delta) on step 1795000 - 2 0.956939 7.62129e-06 - 2 104.52 0.000752175 ----------------- Step 1795000 ----- CPU = 13170.9327 (sec) ---------------- -TotEng = -3244.0928 KinEng = 642.5812 Temp = 297.7523 -PotEng = -3886.6740 E_bond = 0.4590 E_angle = 3.1441 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.7553 -E_coul = 27155.8498 E_long = -31753.8821 Press = -241.6810 -Volume = 10956.2272 + 2 0.956991 7.36077e-06 + 2 104.52 0.000858324 +---------------- Step 1795000 ----- CPU = 17109.7396 (sec) ---------------- +TotEng = -3276.5782 KinEng = 642.8745 Temp = 297.8882 +PotEng = -3919.4527 E_bond = 0.7846 E_angle = 1.2278 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.0250 +E_coul = 27126.7365 E_long = -31736.2267 Press = -419.9070 +Volume = 10814.9297 SHAKE stats (type/ave/delta) on step 1800000 - 2 0.956982 9.30525e-06 - 2 104.52 0.000543779 ----------------- Step 1800000 ----- CPU = 13207.4463 (sec) ---------------- -TotEng = -3330.4887 KinEng = 653.2384 Temp = 302.6905 -PotEng = -3983.7271 E_bond = 0.3124 E_angle = 2.0041 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.8826 -E_coul = 27023.6164 E_long = -31753.5426 Press = 20.4027 -Volume = 10852.8232 + 2 0.957013 7.83633e-06 + 2 104.52 0.000615347 +---------------- Step 1800000 ----- CPU = 17157.0270 (sec) ---------------- +TotEng = -3294.1251 KinEng = 641.5546 Temp = 297.2766 +PotEng = -3935.6797 E_bond = 1.2994 E_angle = 0.9763 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.8829 +E_coul = 27056.5657 E_long = -31736.4040 Press = 273.2838 +Volume = 10915.7875 SHAKE stats (type/ave/delta) on step 1805000 - 2 0.957007 6.69289e-06 - 2 104.52 0.000466852 ----------------- Step 1805000 ----- CPU = 13243.7936 (sec) ---------------- -TotEng = -3291.8426 KinEng = 634.6874 Temp = 294.0946 -PotEng = -3926.5301 E_bond = 0.8686 E_angle = 1.5736 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.3629 -E_coul = 27073.1290 E_long = -31753.4642 Press = 395.1757 -Volume = 11019.4170 + 2 0.957078 1.73766e-05 + 2 104.52 0.00142302 +---------------- Step 1805000 ----- CPU = 17205.7916 (sec) ---------------- +TotEng = -3245.4740 KinEng = 672.8447 Temp = 311.7755 +PotEng = -3918.3187 E_bond = 1.1446 E_angle = 1.2507 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.0414 +E_coul = 27084.5350 E_long = -31736.2904 Press = -0.5234 +Volume = 11053.9931 SHAKE stats (type/ave/delta) on step 1810000 - 2 0.95705 1.53746e-05 - 2 104.52 0.00139673 ----------------- Step 1810000 ----- CPU = 13280.8089 (sec) ---------------- -TotEng = -3345.1919 KinEng = 639.2273 Temp = 296.1982 -PotEng = -3984.4192 E_bond = 0.7243 E_angle = 2.4185 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0793 -E_coul = 27017.6595 E_long = -31752.3007 Press = -685.2435 -Volume = 11086.3905 + 2 0.957023 4.81195e-06 + 2 104.52 0.000448163 +---------------- Step 1810000 ----- CPU = 17253.7129 (sec) ---------------- +TotEng = -3293.3350 KinEng = 675.9787 Temp = 313.2277 +PotEng = -3969.3137 E_bond = 1.6329 E_angle = 1.8763 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2795 +E_coul = 27046.7499 E_long = -31736.8523 Press = -141.9181 +Volume = 10760.1549 SHAKE stats (type/ave/delta) on step 1815000 - 2 0.95699 1.13087e-05 - 2 104.52 0.00145407 ----------------- Step 1815000 ----- CPU = 13318.0503 (sec) ---------------- -TotEng = -3309.1656 KinEng = 630.5653 Temp = 292.1845 -PotEng = -3939.7309 E_bond = 0.0902 E_angle = 1.5663 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.2750 -E_coul = 27037.3388 E_long = -31756.0012 Press = 402.5290 -Volume = 11158.3701 + 2 0.956948 9.02247e-06 + 2 104.52 0.000863961 +---------------- Step 1815000 ----- CPU = 17302.1050 (sec) ---------------- +TotEng = -3333.7414 KinEng = 637.1420 Temp = 295.2319 +PotEng = -3970.8834 E_bond = 0.3092 E_angle = 4.6374 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.7623 +E_coul = 27075.2320 E_long = -31736.8242 Press = -1317.7367 +Volume = 10840.0922 SHAKE stats (type/ave/delta) on step 1820000 - 2 0.956995 6.76677e-06 - 2 104.52 0.000524668 ----------------- Step 1820000 ----- CPU = 13355.3504 (sec) ---------------- -TotEng = -3264.5466 KinEng = 670.6433 Temp = 310.7554 -PotEng = -3935.1899 E_bond = 0.5693 E_angle = 0.9803 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.4402 -E_coul = 27080.7546 E_long = -31753.9343 Press = 148.5392 -Volume = 10990.0018 + 2 0.95696 7.16269e-06 + 2 104.52 0.000788439 +---------------- Step 1820000 ----- CPU = 17350.2289 (sec) ---------------- +TotEng = -3336.9215 KinEng = 644.9584 Temp = 298.8538 +PotEng = -3981.8799 E_bond = 2.6366 E_angle = 1.1463 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5328 +E_coul = 27004.2849 E_long = -31738.4805 Press = 308.2947 +Volume = 10815.3377 SHAKE stats (type/ave/delta) on step 1825000 - 2 0.957032 6.96079e-06 - 2 104.52 0.000486036 ----------------- Step 1825000 ----- CPU = 13392.0003 (sec) ---------------- -TotEng = -3275.0068 KinEng = 640.4218 Temp = 296.7517 -PotEng = -3915.4286 E_bond = 1.3549 E_angle = 2.7751 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.7272 -E_coul = 27090.9346 E_long = -31754.2203 Press = 43.6708 -Volume = 11270.9338 + 2 0.957 5.48962e-06 + 2 104.52 0.000404879 +---------------- Step 1825000 ----- CPU = 17398.0912 (sec) ---------------- +TotEng = -3303.5278 KinEng = 628.0178 Temp = 291.0041 +PotEng = -3931.5456 E_bond = 0.9585 E_angle = 4.0375 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3253 +E_coul = 27083.1149 E_long = -31738.9818 Press = -428.7272 +Volume = 10895.7381 SHAKE stats (type/ave/delta) on step 1830000 - 2 0.956971 5.59389e-06 - 2 104.52 0.000452625 ----------------- Step 1830000 ----- CPU = 13429.0006 (sec) ---------------- -TotEng = -3296.8774 KinEng = 644.6319 Temp = 298.7025 -PotEng = -3941.5093 E_bond = 0.2194 E_angle = 2.1992 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5597 -E_coul = 27039.0508 E_long = -31755.5384 Press = 594.4294 -Volume = 11015.8735 + 2 0.957009 7.99228e-06 + 2 104.52 0.000503309 +---------------- Step 1830000 ----- CPU = 17446.2117 (sec) ---------------- +TotEng = -3287.1961 KinEng = 633.5809 Temp = 293.5818 +PotEng = -3920.7770 E_bond = 1.5339 E_angle = 3.4434 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 652.2019 +E_coul = 27156.7959 E_long = -31734.7521 Press = -1475.7429 +Volume = 10849.9248 SHAKE stats (type/ave/delta) on step 1835000 - 2 0.957 5.88482e-06 - 2 104.52 0.000463851 ----------------- Step 1835000 ----- CPU = 13465.4867 (sec) ---------------- -TotEng = -3249.0334 KinEng = 639.7787 Temp = 296.4537 -PotEng = -3888.8121 E_bond = 0.2792 E_angle = 2.7131 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.4733 -E_coul = 27130.1373 E_long = -31755.4150 Press = -38.0041 -Volume = 11238.0689 + 2 0.957042 5.88317e-06 + 2 104.52 0.000508966 +---------------- Step 1835000 ----- CPU = 17494.2928 (sec) ---------------- +TotEng = -3274.4192 KinEng = 691.1193 Temp = 320.2434 +PotEng = -3965.5385 E_bond = 0.9019 E_angle = 1.6179 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.0811 +E_coul = 26999.7360 E_long = -31737.8753 Press = 438.2655 +Volume = 11020.3809 SHAKE stats (type/ave/delta) on step 1840000 - 2 0.956976 1.04797e-05 - 2 104.52 0.000687523 ----------------- Step 1840000 ----- CPU = 13501.8332 (sec) ---------------- -TotEng = -3274.8677 KinEng = 631.6885 Temp = 292.7050 -PotEng = -3906.5562 E_bond = 2.4244 E_angle = 1.8557 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.3693 -E_coul = 27102.9145 E_long = -31754.1202 Press = 473.6008 -Volume = 11001.0061 + 2 0.956974 8.643e-06 + 2 104.52 0.000531554 +---------------- Step 1840000 ----- CPU = 17542.1395 (sec) ---------------- +TotEng = -3307.5453 KinEng = 635.9209 Temp = 294.6661 +PotEng = -3943.4662 E_bond = 2.4841 E_angle = 2.2271 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6697 +E_coul = 27030.2576 E_long = -31737.1047 Press = 612.1552 +Volume = 10833.4780 SHAKE stats (type/ave/delta) on step 1845000 - 2 0.957013 4.84677e-06 - 2 104.52 0.000357606 ----------------- Step 1845000 ----- CPU = 13539.1837 (sec) ---------------- -TotEng = -3319.6420 KinEng = 651.5521 Temp = 301.9092 -PotEng = -3971.1941 E_bond = 0.3747 E_angle = 1.5598 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3987 -E_coul = 27026.7735 E_long = -31755.3008 Press = 79.8126 -Volume = 10869.3783 + 2 0.956948 5.17103e-06 + 2 104.52 0.000408615 +---------------- Step 1845000 ----- CPU = 17590.0240 (sec) ---------------- +TotEng = -3246.3617 KinEng = 653.7057 Temp = 302.9071 +PotEng = -3900.0675 E_bond = 1.4313 E_angle = 4.5167 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 656.7115 +E_coul = 27175.9251 E_long = -31738.6520 Press = -1427.1110 +Volume = 11135.8353 SHAKE stats (type/ave/delta) on step 1850000 - 2 0.957019 1.18601e-05 - 2 104.52 0.000803444 ----------------- Step 1850000 ----- CPU = 13576.5097 (sec) ---------------- -TotEng = -3198.7131 KinEng = 672.8224 Temp = 311.7652 -PotEng = -3871.5355 E_bond = 0.4189 E_angle = 0.4030 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.5789 -E_coul = 27201.3859 E_long = -31753.3222 Press = -765.9119 -Volume = 11109.5252 + 2 0.956963 1.0239e-05 + 2 104.52 0.000685449 +---------------- Step 1850000 ----- CPU = 17638.0873 (sec) ---------------- +TotEng = -3329.8404 KinEng = 655.6435 Temp = 303.8050 +PotEng = -3985.4839 E_bond = 1.8494 E_angle = 1.3418 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.5444 +E_coul = 26967.7191 E_long = -31737.9386 Press = 417.1159 +Volume = 11085.6671 SHAKE stats (type/ave/delta) on step 1855000 - 2 0.95704 7.66556e-06 - 2 104.52 0.000615605 ----------------- Step 1855000 ----- CPU = 13614.1123 (sec) ---------------- -TotEng = -3290.7388 KinEng = 623.2793 Temp = 288.8084 -PotEng = -3914.0181 E_bond = 0.1170 E_angle = 0.8877 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7158 -E_coul = 27123.2989 E_long = -31755.0376 Press = -345.8591 -Volume = 11117.3086 + 2 0.956979 1.42221e-05 + 2 104.52 0.000948358 +---------------- Step 1855000 ----- CPU = 17685.4968 (sec) ---------------- +TotEng = -3323.2342 KinEng = 650.9825 Temp = 301.6452 +PotEng = -3974.2167 E_bond = 3.3286 E_angle = 0.6137 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.1923 +E_coul = 26994.2040 E_long = -31734.5553 Press = -257.3238 +Volume = 11211.6839 SHAKE stats (type/ave/delta) on step 1860000 - 2 0.956977 5.97034e-06 - 2 104.52 0.000651121 ----------------- Step 1860000 ----- CPU = 13650.8150 (sec) ---------------- -TotEng = -3328.8683 KinEng = 640.9391 Temp = 296.9914 -PotEng = -3969.8074 E_bond = 0.8188 E_angle = 0.9250 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.9418 -E_coul = 27043.0512 E_long = -31756.5442 Press = -581.3758 -Volume = 11072.0615 + 2 0.957029 6.68623e-06 + 2 104.52 0.000456937 +---------------- Step 1860000 ----- CPU = 17733.1978 (sec) ---------------- +TotEng = -3303.9390 KinEng = 664.4305 Temp = 307.8766 +PotEng = -3968.3695 E_bond = 0.7278 E_angle = 0.8487 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.6166 +E_coul = 26988.0245 E_long = -31735.5870 Press = 499.6088 +Volume = 11056.7880 SHAKE stats (type/ave/delta) on step 1865000 - 2 0.956984 7.48569e-06 - 2 104.52 0.000486435 ----------------- Step 1865000 ----- CPU = 13687.8162 (sec) ---------------- -TotEng = -3281.7842 KinEng = 654.6748 Temp = 303.3561 -PotEng = -3936.4590 E_bond = 0.1784 E_angle = 2.1611 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.5381 -E_coul = 27107.4515 E_long = -31754.7881 Press = -629.3624 -Volume = 11031.9695 + 2 0.95699 5.25444e-06 + 2 104.52 0.000516341 +---------------- Step 1865000 ----- CPU = 17780.2949 (sec) ---------------- +TotEng = -3257.5787 KinEng = 660.1926 Temp = 305.9129 +PotEng = -3917.7713 E_bond = 1.5893 E_angle = 0.3071 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1260 +E_coul = 27080.4087 E_long = -31735.2024 Press = 205.0816 +Volume = 11068.0230 SHAKE stats (type/ave/delta) on step 1870000 - 2 0.956994 4.83943e-06 - 2 104.52 0.000431083 ----------------- Step 1870000 ----- CPU = 13724.8760 (sec) ---------------- -TotEng = -3298.6625 KinEng = 644.0867 Temp = 298.4499 -PotEng = -3942.7492 E_bond = 0.5130 E_angle = 0.9629 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.9130 -E_coul = 27070.2558 E_long = -31756.3940 Press = 128.9703 -Volume = 10940.2209 + 2 0.956993 4.42897e-06 + 2 104.52 0.000432226 +---------------- Step 1870000 ----- CPU = 17827.8956 (sec) ---------------- +TotEng = -3316.5068 KinEng = 653.2475 Temp = 302.6947 +PotEng = -3969.7543 E_bond = 1.7120 E_angle = 2.6960 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8528 +E_coul = 27012.0650 E_long = -31737.0800 Press = 219.9920 +Volume = 10874.1728 SHAKE stats (type/ave/delta) on step 1875000 - 2 0.957008 4.46698e-06 - 2 104.52 0.00044493 ----------------- Step 1875000 ----- CPU = 13761.6041 (sec) ---------------- -TotEng = -3307.7694 KinEng = 647.1483 Temp = 299.8686 -PotEng = -3954.9177 E_bond = 1.4188 E_angle = 2.1791 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.8586 -E_coul = 27060.4611 E_long = -31754.8353 Press = -238.4263 -Volume = 10849.9488 + 2 0.957034 7.57984e-06 + 2 104.52 0.000579246 +---------------- Step 1875000 ----- CPU = 17875.4200 (sec) ---------------- +TotEng = -3300.7782 KinEng = 641.9893 Temp = 297.4780 +PotEng = -3942.7674 E_bond = 1.0898 E_angle = 1.1916 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4294 +E_coul = 27040.2929 E_long = -31736.7712 Press = -13.7910 +Volume = 11058.9377 SHAKE stats (type/ave/delta) on step 1880000 - 2 0.956997 1.64757e-05 - 2 104.52 0.0012384 ----------------- Step 1880000 ----- CPU = 13796.8087 (sec) ---------------- -TotEng = -3285.7743 KinEng = 686.6814 Temp = 318.1870 -PotEng = -3972.4557 E_bond = 0.0765 E_angle = 2.9689 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.0982 -E_coul = 27001.0822 E_long = -31754.6815 Press = 447.7796 -Volume = 11045.5164 + 2 0.956947 8.79465e-06 + 2 104.52 0.000800969 +---------------- Step 1880000 ----- CPU = 17919.8924 (sec) ---------------- +TotEng = -3327.7515 KinEng = 649.2890 Temp = 300.8605 +PotEng = -3977.0405 E_bond = 1.1565 E_angle = 2.2769 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.8438 +E_coul = 26956.7691 E_long = -31739.0868 Press = 1282.5198 +Volume = 10784.6532 SHAKE stats (type/ave/delta) on step 1885000 - 2 0.957048 6.71329e-06 - 2 104.52 0.00060144 ----------------- Step 1885000 ----- CPU = 13832.7563 (sec) ---------------- -TotEng = -3284.4731 KinEng = 648.6610 Temp = 300.5695 -PotEng = -3933.1341 E_bond = 0.8740 E_angle = 0.7706 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.3751 -E_coul = 27085.8015 E_long = -31752.9554 Press = 189.7169 -Volume = 10773.3722 + 2 0.957029 5.58641e-06 + 2 104.52 0.000488078 +---------------- Step 1885000 ----- CPU = 17965.1972 (sec) ---------------- +TotEng = -3350.8283 KinEng = 603.3595 Temp = 279.5782 +PotEng = -3954.1878 E_bond = 1.9558 E_angle = 2.2053 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.3332 +E_coul = 27032.1533 E_long = -31737.8354 Press = 38.9917 +Volume = 10809.1722 SHAKE stats (type/ave/delta) on step 1890000 - 2 0.957037 1.07983e-05 - 2 104.52 0.000861084 ----------------- Step 1890000 ----- CPU = 13868.1551 (sec) ---------------- -TotEng = -3250.4471 KinEng = 690.2106 Temp = 319.8223 -PotEng = -3940.6576 E_bond = 0.5399 E_angle = 2.7270 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9472 -E_coul = 27075.0799 E_long = -31754.9516 Press = 214.3553 -Volume = 11053.1800 + 2 0.95698 5.78715e-06 + 2 104.52 0.000497769 +---------------- Step 1890000 ----- CPU = 18010.5518 (sec) ---------------- +TotEng = -3295.4616 KinEng = 666.9202 Temp = 309.0303 +PotEng = -3962.3819 E_bond = 1.9518 E_angle = 1.5052 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.7196 +E_coul = 26968.5778 E_long = -31737.1363 Press = 1234.1435 +Volume = 10908.3814 SHAKE stats (type/ave/delta) on step 1895000 - 2 0.956967 7.93085e-06 - 2 104.52 0.000646256 ----------------- Step 1895000 ----- CPU = 13902.8604 (sec) ---------------- -TotEng = -3332.7688 KinEng = 672.2248 Temp = 311.4882 -PotEng = -4004.9936 E_bond = 0.8685 E_angle = 6.0736 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 823.2234 -E_coul = 26920.9621 E_long = -31756.1212 Press = 1149.9107 -Volume = 10948.6895 + 2 0.956997 1.08629e-05 + 2 104.52 0.000810739 +---------------- Step 1895000 ----- CPU = 18055.4803 (sec) ---------------- +TotEng = -3330.7965 KinEng = 612.1902 Temp = 283.6700 +PotEng = -3942.9867 E_bond = 0.8763 E_angle = 1.4053 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.6997 +E_coul = 27086.5161 E_long = -31737.4842 Press = -298.1072 +Volume = 10783.9115 SHAKE stats (type/ave/delta) on step 1900000 - 2 0.956994 9.47871e-06 - 2 104.52 0.000624046 ----------------- Step 1900000 ----- CPU = 13938.5233 (sec) ---------------- -TotEng = -3279.0303 KinEng = 651.2325 Temp = 301.7611 -PotEng = -3930.2628 E_bond = 1.1441 E_angle = 2.3914 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.1237 -E_coul = 27091.1420 E_long = -31755.0641 Press = -124.6208 -Volume = 10955.4003 + 2 0.956963 4.97044e-06 + 2 104.52 0.000485627 +---------------- Step 1900000 ----- CPU = 18100.7662 (sec) ---------------- +TotEng = -3307.9336 KinEng = 651.4661 Temp = 301.8693 +PotEng = -3959.3996 E_bond = 0.5939 E_angle = 0.5695 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.8999 +E_coul = 27013.6812 E_long = -31740.1443 Press = 676.9874 +Volume = 10889.1152 SHAKE stats (type/ave/delta) on step 1905000 - 2 0.957013 7.68998e-06 - 2 104.52 0.000603995 ----------------- Step 1905000 ----- CPU = 13975.6330 (sec) ---------------- -TotEng = -3322.8069 KinEng = 653.6984 Temp = 302.9037 -PotEng = -3976.5053 E_bond = 0.6626 E_angle = 1.6956 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.6440 -E_coul = 27054.3170 E_long = -31752.8245 Press = -541.9976 -Volume = 10912.0413 + 2 0.957027 1.29693e-05 + 2 104.52 0.00113969 +---------------- Step 1905000 ----- CPU = 18148.5665 (sec) ---------------- +TotEng = -3311.4547 KinEng = 620.7947 Temp = 287.6571 +PotEng = -3932.2494 E_bond = 0.2361 E_angle = 1.6242 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.8819 +E_coul = 27104.2986 E_long = -31736.2902 Press = -391.0350 +Volume = 10739.4901 SHAKE stats (type/ave/delta) on step 1910000 - 2 0.957039 4.56237e-06 - 2 104.52 0.00049379 ----------------- Step 1910000 ----- CPU = 14012.2551 (sec) ---------------- -TotEng = -3257.9098 KinEng = 657.5751 Temp = 304.7000 -PotEng = -3915.4849 E_bond = 0.9375 E_angle = 1.5442 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.3321 -E_coul = 27112.6181 E_long = -31755.9168 Press = -68.3145 -Volume = 10941.5935 + 2 0.95706 8.61314e-06 + 2 104.52 0.000527818 +---------------- Step 1910000 ----- CPU = 18196.8505 (sec) ---------------- +TotEng = -3347.6901 KinEng = 612.9644 Temp = 284.0288 +PotEng = -3960.6545 E_bond = 2.6058 E_angle = 0.9025 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.8038 +E_coul = 27104.2252 E_long = -31736.1918 Press = -1642.2574 +Volume = 10947.7446 SHAKE stats (type/ave/delta) on step 1915000 - 2 0.956968 8.64283e-06 - 2 104.52 0.00113216 ----------------- Step 1915000 ----- CPU = 14048.4173 (sec) ---------------- -TotEng = -3243.9573 KinEng = 670.7618 Temp = 310.8103 -PotEng = -3914.7191 E_bond = 1.3493 E_angle = 0.8332 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7467 -E_coul = 27114.1258 E_long = -31754.7741 Press = -178.0315 -Volume = 11232.7482 + 2 0.957011 5.38254e-06 + 2 104.52 0.000493962 +---------------- Step 1915000 ----- CPU = 18245.0595 (sec) ---------------- +TotEng = -3339.9438 KinEng = 635.4252 Temp = 294.4365 +PotEng = -3975.3691 E_bond = 2.8409 E_angle = 2.4007 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.3271 +E_coul = 26951.5830 E_long = -31737.5208 Press = 546.7694 +Volume = 11046.2342 SHAKE stats (type/ave/delta) on step 1920000 - 2 0.957012 9.44075e-06 - 2 104.52 0.000503064 ----------------- Step 1920000 ----- CPU = 14084.6524 (sec) ---------------- -TotEng = -3349.2938 KinEng = 647.2399 Temp = 299.9110 -PotEng = -3996.5338 E_bond = 2.0207 E_angle = 0.9930 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.2840 -E_coul = 26999.5337 E_long = -31753.3652 Press = 45.7202 -Volume = 10903.1166 + 2 0.957003 6.73837e-06 + 2 104.52 0.000487341 +---------------- Step 1920000 ----- CPU = 18293.2547 (sec) ---------------- +TotEng = -3269.4937 KinEng = 658.2411 Temp = 305.0086 +PotEng = -3927.7347 E_bond = 1.9845 E_angle = 2.4380 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.2565 +E_coul = 27055.0969 E_long = -31735.5106 Press = 728.5068 +Volume = 10832.7312 SHAKE stats (type/ave/delta) on step 1925000 - 2 0.956942 5.2009e-06 - 2 104.52 0.000550075 ----------------- Step 1925000 ----- CPU = 14121.3575 (sec) ---------------- -TotEng = -3226.9472 KinEng = 673.6219 Temp = 312.1356 -PotEng = -3900.5691 E_bond = 0.8358 E_angle = 2.0163 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.5284 -E_coul = 27120.7028 E_long = -31755.6525 Press = -78.6209 -Volume = 11109.3412 + 2 0.956978 6.68442e-06 + 2 104.52 0.000657959 +---------------- Step 1925000 ----- CPU = 18340.9450 (sec) ---------------- +TotEng = -3329.8488 KinEng = 621.4757 Temp = 287.9727 +PotEng = -3951.3245 E_bond = 0.5595 E_angle = 1.6438 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6665 +E_coul = 27058.9863 E_long = -31737.1805 Press = -530.2923 +Volume = 11063.1986 SHAKE stats (type/ave/delta) on step 1930000 - 2 0.956961 8.21372e-06 - 2 104.52 0.000651323 ----------------- Step 1930000 ----- CPU = 14158.0917 (sec) ---------------- -TotEng = -3249.7676 KinEng = 634.0492 Temp = 293.7988 -PotEng = -3883.8168 E_bond = 1.5074 E_angle = 0.3308 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.8382 -E_coul = 27174.3200 E_long = -31755.8132 Press = 78.9768 -Volume = 10871.2416 + 2 0.957011 4.84113e-06 + 2 104.52 0.000477614 +---------------- Step 1930000 ----- CPU = 18388.5946 (sec) ---------------- +TotEng = -3371.5053 KinEng = 650.9721 Temp = 301.6404 +PotEng = -4022.4774 E_bond = 0.6302 E_angle = 2.2228 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.0510 +E_coul = 26930.3554 E_long = -31735.7369 Press = -17.6381 +Volume = 11040.9196 SHAKE stats (type/ave/delta) on step 1935000 - 2 0.956989 6.90837e-06 - 2 104.52 0.000607843 ----------------- Step 1935000 ----- CPU = 14194.7589 (sec) ---------------- -TotEng = -3256.8487 KinEng = 642.0550 Temp = 297.5085 -PotEng = -3898.9037 E_bond = 0.4486 E_angle = 1.8225 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.7264 -E_coul = 27151.8372 E_long = -31754.7384 Press = 91.1159 -Volume = 10756.6223 + 2 0.95703 7.28535e-06 + 2 104.52 0.000573541 +---------------- Step 1935000 ----- CPU = 18437.3731 (sec) ---------------- +TotEng = -3241.2551 KinEng = 666.0673 Temp = 308.6350 +PotEng = -3907.3224 E_bond = 2.7455 E_angle = 2.2689 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 656.8306 +E_coul = 27168.4006 E_long = -31737.5681 Press = -1188.2598 +Volume = 11030.5777 SHAKE stats (type/ave/delta) on step 1940000 - 2 0.957044 5.15261e-06 - 2 104.52 0.000408907 ----------------- Step 1940000 ----- CPU = 14231.3391 (sec) ---------------- -TotEng = -3260.3120 KinEng = 645.7028 Temp = 299.1988 -PotEng = -3906.0148 E_bond = 1.1628 E_angle = 1.7286 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.5105 -E_coul = 27053.6647 E_long = -31755.0815 Press = 1487.6943 -Volume = 10879.7043 + 2 0.957051 7.82625e-06 + 2 104.52 0.000507891 +---------------- Step 1940000 ----- CPU = 18484.7941 (sec) ---------------- +TotEng = -3325.7232 KinEng = 623.0256 Temp = 288.6908 +PotEng = -3948.7488 E_bond = 0.6834 E_angle = 1.2674 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6518 +E_coul = 27069.1768 E_long = -31738.5282 Press = -530.7905 +Volume = 11051.2344 SHAKE stats (type/ave/delta) on step 1945000 - 2 0.957047 1.61623e-05 - 2 104.52 0.00156599 ----------------- Step 1945000 ----- CPU = 14267.9868 (sec) ---------------- -TotEng = -3264.5131 KinEng = 667.9384 Temp = 309.5021 -PotEng = -3932.4515 E_bond = 0.9841 E_angle = 1.7011 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.3281 -E_coul = 27095.1550 E_long = -31755.6199 Press = -61.4933 -Volume = 10894.6422 + 2 0.957041 7.47425e-06 + 2 104.52 0.000414658 +---------------- Step 1945000 ----- CPU = 18532.4577 (sec) ---------------- +TotEng = -3327.9664 KinEng = 616.9613 Temp = 285.8808 +PotEng = -3944.9277 E_bond = 0.9088 E_angle = 0.5895 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.0182 +E_coul = 27055.8648 E_long = -31736.3090 Press = 604.8628 +Volume = 10616.5594 SHAKE stats (type/ave/delta) on step 1950000 - 2 0.957016 2.72562e-05 - 2 104.52 0.00166511 ----------------- Step 1950000 ----- CPU = 14304.6533 (sec) ---------------- -TotEng = -3281.7730 KinEng = 654.6728 Temp = 303.3552 -PotEng = -3936.4458 E_bond = 0.5163 E_angle = 0.7763 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.9786 -E_coul = 27080.2528 E_long = -31754.9698 Press = -192.2659 -Volume = 11025.3772 + 2 0.956999 7.69569e-06 + 2 104.52 0.000579507 +---------------- Step 1950000 ----- CPU = 18580.2339 (sec) ---------------- +TotEng = -3320.3166 KinEng = 657.1211 Temp = 304.4897 +PotEng = -3977.4377 E_bond = 0.2219 E_angle = 2.9230 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5904 +E_coul = 26997.4777 E_long = -31737.6507 Press = -54.7152 +Volume = 11049.6384 SHAKE stats (type/ave/delta) on step 1955000 - 2 0.957022 4.84137e-06 - 2 104.52 0.000412614 ----------------- Step 1955000 ----- CPU = 14342.6683 (sec) ---------------- -TotEng = -3234.5337 KinEng = 666.6734 Temp = 308.9159 -PotEng = -3901.2071 E_bond = 0.6751 E_angle = 1.2599 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9073 -E_coul = 27110.9381 E_long = -31752.9875 Press = 511.8861 -Volume = 11010.6780 + 2 0.956976 1.216e-05 + 2 104.52 0.00153349 +---------------- Step 1955000 ----- CPU = 18627.8147 (sec) ---------------- +TotEng = -3264.6311 KinEng = 675.7439 Temp = 313.1189 +PotEng = -3940.3751 E_bond = 2.0334 E_angle = 3.0291 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.2091 +E_coul = 27031.6567 E_long = -31734.3033 Press = 764.6312 +Volume = 10851.9400 SHAKE stats (type/ave/delta) on step 1960000 - 2 0.95693 4.83428e-06 - 2 104.52 0.000419643 ----------------- Step 1960000 ----- CPU = 14379.3733 (sec) ---------------- -TotEng = -3283.9693 KinEng = 618.4969 Temp = 286.5924 -PotEng = -3902.4662 E_bond = 1.0120 E_angle = 0.8067 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.2938 -E_coul = 27117.0943 E_long = -31754.6731 Press = 426.5881 -Volume = 10870.3662 + 2 0.95699 8.48691e-06 + 2 104.52 0.00061512 +---------------- Step 1960000 ----- CPU = 18676.5493 (sec) ---------------- +TotEng = -3308.5195 KinEng = 631.8878 Temp = 292.7973 +PotEng = -3940.4073 E_bond = 3.5486 E_angle = 1.6922 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3123 +E_coul = 27055.0216 E_long = -31735.9821 Press = -283.2373 +Volume = 10947.6073 SHAKE stats (type/ave/delta) on step 1965000 - 2 0.957074 4.85468e-06 - 2 104.52 0.000553693 ----------------- Step 1965000 ----- CPU = 14415.3405 (sec) ---------------- -TotEng = -3307.0727 KinEng = 658.2989 Temp = 305.0354 -PotEng = -3965.3716 E_bond = 0.4931 E_angle = 1.8962 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.5185 -E_coul = 27036.4482 E_long = -31755.7277 Press = 17.6807 -Volume = 11071.2021 + 2 0.956978 6.27681e-06 + 2 104.52 0.000480132 +---------------- Step 1965000 ----- CPU = 18723.0000 (sec) ---------------- +TotEng = -3268.1285 KinEng = 663.9854 Temp = 307.6704 +PotEng = -3932.1140 E_bond = 1.6907 E_angle = 1.1645 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.1699 +E_coul = 27022.3486 E_long = -31738.4876 Press = 1009.0134 +Volume = 11057.8622 SHAKE stats (type/ave/delta) on step 1970000 - 2 0.957021 1.33769e-05 - 2 104.52 0.000728621 ----------------- Step 1970000 ----- CPU = 14451.5920 (sec) ---------------- -TotEng = -3294.1738 KinEng = 642.2971 Temp = 297.6207 -PotEng = -3936.4709 E_bond = 1.1545 E_angle = 0.8349 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.2517 -E_coul = 27050.4265 E_long = -31753.1386 Press = 447.5191 -Volume = 10941.6757 + 2 0.956956 5.40465e-06 + 2 104.52 0.000462651 +---------------- Step 1970000 ----- CPU = 18769.8043 (sec) ---------------- +TotEng = -3338.3301 KinEng = 634.6335 Temp = 294.0696 +PotEng = -3972.9636 E_bond = 0.4771 E_angle = 1.9628 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.7876 +E_coul = 26979.6877 E_long = -31736.8788 Press = 485.1180 +Volume = 11037.6740 SHAKE stats (type/ave/delta) on step 1975000 - 2 0.957019 9.76477e-06 - 2 104.52 0.000675492 ----------------- Step 1975000 ----- CPU = 14488.3954 (sec) ---------------- -TotEng = -3231.3101 KinEng = 673.3607 Temp = 312.0146 -PotEng = -3904.6709 E_bond = 0.6560 E_angle = 0.8101 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.1986 -E_coul = 27132.2359 E_long = -31749.5714 Press = -275.3654 -Volume = 11119.6174 + 2 0.956982 7.50841e-06 + 2 104.52 0.000512176 +---------------- Step 1975000 ----- CPU = 18816.8856 (sec) ---------------- +TotEng = -3341.9239 KinEng = 633.8873 Temp = 293.7238 +PotEng = -3975.8111 E_bond = 1.3391 E_angle = 1.6183 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.0370 +E_coul = 27015.0547 E_long = -31736.8602 Press = -513.8174 +Volume = 11185.9876 SHAKE stats (type/ave/delta) on step 1980000 - 2 0.957119 6.21425e-06 - 2 104.52 0.000460122 ----------------- Step 1980000 ----- CPU = 14526.0830 (sec) ---------------- -TotEng = -3339.7428 KinEng = 644.0560 Temp = 298.4357 -PotEng = -3983.7988 E_bond = 0.9123 E_angle = 0.9178 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3271 -E_coul = 27040.7042 E_long = -31755.6603 Press = -138.4657 -Volume = 10692.9318 + 2 0.956966 5.44033e-06 + 2 104.52 0.000572872 +---------------- Step 1980000 ----- CPU = 18864.8934 (sec) ---------------- +TotEng = -3237.5420 KinEng = 671.5949 Temp = 311.1964 +PotEng = -3909.1369 E_bond = 0.6658 E_angle = 1.8762 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3851 +E_coul = 27104.5916 E_long = -31735.6555 Press = -332.6153 +Volume = 10948.0469 SHAKE stats (type/ave/delta) on step 1985000 - 2 0.95701 4.42432e-06 - 2 104.52 0.00064259 ----------------- Step 1985000 ----- CPU = 14563.0221 (sec) ---------------- -TotEng = -3328.3566 KinEng = 660.4884 Temp = 306.0499 -PotEng = -3988.8450 E_bond = 0.6222 E_angle = 1.6299 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.7403 -E_coul = 26988.6022 E_long = -31755.4395 Press = 674.1836 -Volume = 10929.8704 + 2 0.957027 6.15912e-06 + 2 104.52 0.000853542 +---------------- Step 1985000 ----- CPU = 18913.1831 (sec) ---------------- +TotEng = -3286.1743 KinEng = 641.4920 Temp = 297.2476 +PotEng = -3927.6663 E_bond = 0.4656 E_angle = 3.8239 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.7371 +E_coul = 27066.3519 E_long = -31734.0448 Press = -140.7352 +Volume = 11078.3293 SHAKE stats (type/ave/delta) on step 1990000 - 2 0.957016 8.22314e-06 - 2 104.52 0.000737377 ----------------- Step 1990000 ----- CPU = 14599.6398 (sec) ---------------- -TotEng = -3213.3261 KinEng = 683.1425 Temp = 316.5472 -PotEng = -3896.4686 E_bond = 0.8871 E_angle = 0.9828 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.0308 -E_coul = 27133.2924 E_long = -31749.6615 Press = -244.1562 -Volume = 11101.0239 + 2 0.957034 6.57687e-06 + 2 104.52 0.000489643 +---------------- Step 1990000 ----- CPU = 18961.4078 (sec) ---------------- +TotEng = -3317.0576 KinEng = 657.8739 Temp = 304.8385 +PotEng = -3974.9316 E_bond = 1.1331 E_angle = 1.3301 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.9295 +E_coul = 27001.5772 E_long = -31737.9014 Press = 91.4296 +Volume = 11088.3398 SHAKE stats (type/ave/delta) on step 1995000 - 2 0.957059 6.86068e-06 - 2 104.52 0.000451512 ----------------- Step 1995000 ----- CPU = 14636.8454 (sec) ---------------- -TotEng = -3339.2407 KinEng = 633.4968 Temp = 293.5429 -PotEng = -3972.7375 E_bond = 1.0498 E_angle = 3.2637 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8756 -E_coul = 27018.1348 E_long = -31754.0615 Press = 124.3294 -Volume = 10922.1502 + 2 0.95701 4.7425e-06 + 2 104.52 0.000433122 +---------------- Step 1995000 ----- CPU = 19009.9402 (sec) ---------------- +TotEng = -3309.0458 KinEng = 648.9564 Temp = 300.7064 +PotEng = -3958.0022 E_bond = 0.7988 E_angle = 1.5072 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.4452 +E_coul = 26985.5850 E_long = -31738.3385 Press = 992.1787 +Volume = 11022.3168 SHAKE stats (type/ave/delta) on step 2000000 - 2 0.956965 5.03495e-06 - 2 104.52 0.000389178 ----------------- Step 2000000 ----- CPU = 14673.9617 (sec) ---------------- -TotEng = -3277.1666 KinEng = 648.6847 Temp = 300.5805 -PotEng = -3925.8513 E_bond = 1.4257 E_angle = 2.8657 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.7480 -E_coul = 27080.4366 E_long = -31756.3273 Press = 395.9891 -Volume = 10795.2144 + 2 0.957033 1.14314e-05 + 2 104.52 0.00119721 +---------------- Step 2000000 ----- CPU = 19058.3472 (sec) ---------------- +TotEng = -3338.8039 KinEng = 651.6728 Temp = 301.9651 +PotEng = -3990.4767 E_bond = 0.1786 E_angle = 2.6130 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5196 +E_coul = 27031.4670 E_long = -31738.2549 Press = -826.9246 +Volume = 10865.5761 SHAKE stats (type/ave/delta) on step 2005000 - 2 0.956971 1.49185e-05 - 2 104.52 0.00173833 ----------------- Step 2005000 ----- CPU = 14709.2861 (sec) ---------------- -TotEng = -3308.1058 KinEng = 648.0004 Temp = 300.2634 -PotEng = -3956.1062 E_bond = 1.5090 E_angle = 1.3970 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7524 -E_coul = 27040.6253 E_long = -31754.3899 Press = 451.6206 -Volume = 10794.6850 + 2 0.956986 9.92551e-06 + 2 104.52 0.000898676 +---------------- Step 2005000 ----- CPU = 19103.6213 (sec) ---------------- +TotEng = -3276.5089 KinEng = 663.3352 Temp = 307.3691 +PotEng = -3939.8441 E_bond = 0.6140 E_angle = 1.5074 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.1739 +E_coul = 26992.3377 E_long = -31738.4772 Press = 1236.5333 +Volume = 11126.2839 SHAKE stats (type/ave/delta) on step 2010000 - 2 0.957013 4.8996e-06 - 2 104.52 0.000419492 ----------------- Step 2010000 ----- CPU = 14743.9727 (sec) ---------------- -TotEng = -3399.3446 KinEng = 620.0530 Temp = 287.3135 -PotEng = -4019.3976 E_bond = 1.9679 E_angle = 2.6014 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.2267 -E_coul = 26927.9026 E_long = -31755.0961 Press = 467.0488 -Volume = 10888.6635 + 2 0.956981 5.60134e-06 + 2 104.52 0.000505603 +---------------- Step 2010000 ----- CPU = 19148.9602 (sec) ---------------- +TotEng = -3275.8646 KinEng = 649.1820 Temp = 300.8109 +PotEng = -3925.0466 E_bond = 0.5735 E_angle = 1.5014 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.1899 +E_coul = 27042.9860 E_long = -31739.2974 Press = 948.7912 +Volume = 10880.4769 SHAKE stats (type/ave/delta) on step 2015000 - 2 0.957007 8.19958e-06 - 2 104.52 0.000526565 ----------------- Step 2015000 ----- CPU = 14779.6963 (sec) ---------------- -TotEng = -3330.1436 KinEng = 648.5410 Temp = 300.5139 -PotEng = -3978.6846 E_bond = 0.9274 E_angle = 1.8520 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.2100 -E_coul = 27020.3811 E_long = -31756.0552 Press = -257.5962 -Volume = 11129.5273 + 2 0.956975 8.4519e-06 + 2 104.52 0.000597865 +---------------- Step 2015000 ----- CPU = 19194.0490 (sec) ---------------- +TotEng = -3376.4282 KinEng = 606.9883 Temp = 281.2597 +PotEng = -3983.4166 E_bond = 0.2913 E_angle = 1.5534 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.6653 +E_coul = 26971.5780 E_long = -31737.5046 Press = 279.2555 +Volume = 11072.4414 SHAKE stats (type/ave/delta) on step 2020000 - 2 0.956994 5.44757e-06 - 2 104.52 0.00046204 ----------------- Step 2020000 ----- CPU = 14813.6759 (sec) ---------------- -TotEng = -3305.9316 KinEng = 669.2228 Temp = 310.0972 -PotEng = -3975.1544 E_bond = 1.8811 E_angle = 2.7622 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.7073 -E_coul = 26989.1031 E_long = -31755.6081 Press = 361.1375 -Volume = 11116.3357 + 2 0.957002 4.63307e-06 + 2 104.52 0.000452049 +---------------- Step 2020000 ----- CPU = 19240.3804 (sec) ---------------- +TotEng = -3320.2395 KinEng = 639.3293 Temp = 296.2455 +PotEng = -3959.5688 E_bond = 0.8911 E_angle = 1.5694 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.9325 +E_coul = 27042.6631 E_long = -31738.6250 Press = -235.2539 +Volume = 10950.7492 SHAKE stats (type/ave/delta) on step 2025000 - 2 0.957105 1.10726e-05 - 2 104.52 0.000599559 ----------------- Step 2025000 ----- CPU = 14847.5425 (sec) ---------------- -TotEng = -3309.4435 KinEng = 659.4141 Temp = 305.5522 -PotEng = -3968.8577 E_bond = 0.4213 E_angle = 3.0228 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.6844 -E_coul = 27029.6485 E_long = -31757.6345 Press = 248.7064 -Volume = 10861.1406 + 2 0.956987 1.35275e-05 + 2 104.52 0.0011688 +---------------- Step 2025000 ----- CPU = 19286.6688 (sec) ---------------- +TotEng = -3277.1020 KinEng = 634.0404 Temp = 293.7948 +PotEng = -3911.1424 E_bond = 2.2569 E_angle = 1.4463 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.9536 +E_coul = 27080.0650 E_long = -31739.8642 Press = 1116.5121 +Volume = 10807.1391 SHAKE stats (type/ave/delta) on step 2030000 - 2 0.956968 1.0912e-05 - 2 104.52 0.00103996 ----------------- Step 2030000 ----- CPU = 14884.0594 (sec) ---------------- -TotEng = -3269.8263 KinEng = 640.3664 Temp = 296.7260 -PotEng = -3910.1927 E_bond = 0.2536 E_angle = 1.2897 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.6504 -E_coul = 27113.1128 E_long = -31757.4992 Press = 101.2168 -Volume = 11033.9784 + 2 0.956976 5.22908e-06 + 2 104.52 0.000378366 +---------------- Step 2030000 ----- CPU = 19335.0838 (sec) ---------------- +TotEng = -3333.0836 KinEng = 654.2407 Temp = 303.1550 +PotEng = -3987.3243 E_bond = 1.1288 E_angle = 1.2261 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9868 +E_coul = 26998.5037 E_long = -31734.1696 Press = -624.6502 +Volume = 11164.3265 SHAKE stats (type/ave/delta) on step 2035000 - 2 0.956967 7.47521e-06 - 2 104.52 0.000496122 ----------------- Step 2035000 ----- CPU = 14920.9443 (sec) ---------------- -TotEng = -3252.1072 KinEng = 678.7677 Temp = 314.5200 -PotEng = -3930.8749 E_bond = 0.0400 E_angle = 1.2246 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.7155 -E_coul = 27067.2516 E_long = -31755.1066 Press = 232.7170 -Volume = 11043.6859 + 2 0.956996 7.66432e-06 + 2 104.52 0.00050343 +---------------- Step 2035000 ----- CPU = 19383.0334 (sec) ---------------- +TotEng = -3297.8287 KinEng = 641.4121 Temp = 297.2106 +PotEng = -3939.2408 E_bond = 1.2095 E_angle = 1.3809 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.7264 +E_coul = 26998.5150 E_long = -31737.0726 Press = 1245.8494 +Volume = 10992.9062 SHAKE stats (type/ave/delta) on step 2040000 - 2 0.956991 1.04218e-05 - 2 104.52 0.00077097 ----------------- Step 2040000 ----- CPU = 14958.2997 (sec) ---------------- -TotEng = -3296.4380 KinEng = 674.8366 Temp = 312.6985 -PotEng = -3971.2746 E_bond = 0.1723 E_angle = 1.5116 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.3817 -E_coul = 26976.1769 E_long = -31753.5170 Press = 1352.8616 -Volume = 10885.0245 + 2 0.956994 6.35607e-06 + 2 104.52 0.000570012 +---------------- Step 2040000 ----- CPU = 19430.1079 (sec) ---------------- +TotEng = -3233.6381 KinEng = 699.5078 Temp = 324.1303 +PotEng = -3933.1459 E_bond = 1.3633 E_angle = 1.3288 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3490 +E_coul = 27071.2297 E_long = -31736.4167 Press = 344.2476 +Volume = 10953.3475 SHAKE stats (type/ave/delta) on step 2045000 - 2 0.956994 5.6155e-06 - 2 104.52 0.000392626 ----------------- Step 2045000 ----- CPU = 14995.9885 (sec) ---------------- -TotEng = -3228.3532 KinEng = 667.6895 Temp = 309.3867 -PotEng = -3896.0427 E_bond = 0.7438 E_angle = 0.4056 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 639.8249 -E_coul = 27217.4956 E_long = -31754.5126 Press = -1680.0099 -Volume = 11076.1455 + 2 0.957025 5.74219e-06 + 2 104.52 0.000416179 +---------------- Step 2045000 ----- CPU = 19477.4213 (sec) ---------------- +TotEng = -3272.4951 KinEng = 645.4685 Temp = 299.0902 +PotEng = -3917.9637 E_bond = 0.3431 E_angle = 1.7647 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.9749 +E_coul = 27111.1138 E_long = -31738.1602 Press = -540.5494 +Volume = 10932.3781 SHAKE stats (type/ave/delta) on step 2050000 - 2 0.956986 5.21621e-06 - 2 104.52 0.000412985 ----------------- Step 2050000 ----- CPU = 15033.5142 (sec) ---------------- -TotEng = -3257.2762 KinEng = 668.3249 Temp = 309.6811 -PotEng = -3925.6010 E_bond = 0.4843 E_angle = 0.7886 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.4177 -E_coul = 27021.3060 E_long = -31753.5976 Press = 1710.5890 -Volume = 10946.9969 + 2 0.956999 5.70922e-06 + 2 104.52 0.000407692 +---------------- Step 2050000 ----- CPU = 19525.4067 (sec) ---------------- +TotEng = -3271.4469 KinEng = 636.2323 Temp = 294.8104 +PotEng = -3907.6792 E_bond = 0.7360 E_angle = 1.4134 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.2741 +E_coul = 27116.8138 E_long = -31737.9165 Press = -465.1142 +Volume = 11258.9620 SHAKE stats (type/ave/delta) on step 2055000 - 2 0.956986 4.60511e-06 - 2 104.52 0.000480322 ----------------- Step 2055000 ----- CPU = 15070.0628 (sec) ---------------- -TotEng = -3279.6427 KinEng = 662.2234 Temp = 306.8539 -PotEng = -3941.8661 E_bond = 0.7201 E_angle = 0.7503 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.8506 -E_coul = 27098.4110 E_long = -31750.5980 Press = -602.1690 -Volume = 10981.2651 + 2 0.956979 6.82178e-06 + 2 104.52 0.000508389 +---------------- Step 2055000 ----- CPU = 19573.8658 (sec) ---------------- +TotEng = -3233.6244 KinEng = 681.6684 Temp = 315.8641 +PotEng = -3915.2928 E_bond = 1.6679 E_angle = 2.0495 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.1845 +E_coul = 27141.1656 E_long = -31737.3603 Press = -214.2213 +Volume = 10668.4942 SHAKE stats (type/ave/delta) on step 2060000 - 2 0.956964 6.41402e-06 - 2 104.52 0.000541542 ----------------- Step 2060000 ----- CPU = 15106.5036 (sec) ---------------- -TotEng = -3234.1694 KinEng = 668.4016 Temp = 309.7167 -PotEng = -3902.5710 E_bond = 0.7602 E_angle = 0.9767 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4125 -E_coul = 27108.7201 E_long = -31754.4404 Press = 356.9131 -Volume = 11196.6314 + 2 0.956982 1.04228e-05 + 2 104.52 0.000911313 +---------------- Step 2060000 ----- CPU = 19621.6740 (sec) ---------------- +TotEng = -3235.5520 KinEng = 686.6353 Temp = 318.1656 +PotEng = -3922.1873 E_bond = 0.4376 E_angle = 0.4875 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.1524 +E_coul = 27086.1996 E_long = -31739.4643 Press = -162.3332 +Volume = 11101.2497 SHAKE stats (type/ave/delta) on step 2065000 - 2 0.956928 4.10307e-06 - 2 104.52 0.000393076 ----------------- Step 2065000 ----- CPU = 15144.4265 (sec) ---------------- -TotEng = -3296.8728 KinEng = 629.5232 Temp = 291.7017 -PotEng = -3926.3960 E_bond = 0.6306 E_angle = 1.9791 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.6137 -E_coul = 27062.3982 E_long = -31755.0177 Press = 327.2182 -Volume = 11063.4928 + 2 0.956948 5.17018e-06 + 2 104.52 0.00045293 +---------------- Step 2065000 ----- CPU = 19669.6657 (sec) ---------------- +TotEng = -3290.4359 KinEng = 663.6591 Temp = 307.5192 +PotEng = -3954.0950 E_bond = 1.5997 E_angle = 0.8790 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5463 +E_coul = 27028.5017 E_long = -31738.6219 Press = 154.5374 +Volume = 11099.9248 SHAKE stats (type/ave/delta) on step 2070000 - 2 0.956983 5.19998e-06 - 2 104.52 0.000411178 ----------------- Step 2070000 ----- CPU = 15180.8093 (sec) ---------------- -TotEng = -3291.6548 KinEng = 663.2538 Temp = 307.3314 -PotEng = -3954.9086 E_bond = 0.6268 E_angle = 1.7131 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.3192 -E_coul = 27059.2525 E_long = -31753.8202 Press = -223.8784 -Volume = 11041.8063 + 2 0.957011 5.38749e-06 + 2 104.52 0.000414238 +---------------- Step 2070000 ----- CPU = 19715.8782 (sec) ---------------- +TotEng = -3306.4723 KinEng = 663.2714 Temp = 307.3395 +PotEng = -3969.7437 E_bond = 0.7878 E_angle = 0.9632 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5043 +E_coul = 26991.1388 E_long = -31735.1378 Press = 432.9307 +Volume = 11004.0755 SHAKE stats (type/ave/delta) on step 2075000 - 2 0.957007 7.63562e-06 - 2 104.52 0.000431001 ----------------- Step 2075000 ----- CPU = 15217.6995 (sec) ---------------- -TotEng = -3245.8875 KinEng = 632.6836 Temp = 293.1661 -PotEng = -3878.5711 E_bond = 0.5230 E_angle = 1.8061 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0442 -E_coul = 27153.7417 E_long = -31755.6861 Press = 248.1321 -Volume = 10931.6711 + 2 0.956973 4.94026e-06 + 2 104.52 0.00040874 +---------------- Step 2075000 ----- CPU = 19762.6821 (sec) ---------------- +TotEng = -3262.1671 KinEng = 609.1078 Temp = 282.2418 +PotEng = -3871.2749 E_bond = 0.5834 E_angle = 2.2190 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.6084 +E_coul = 27162.1590 E_long = -31732.8447 Press = -314.5225 +Volume = 11030.6751 SHAKE stats (type/ave/delta) on step 2080000 - 2 0.956973 8.35979e-06 - 2 104.52 0.000494163 ----------------- Step 2080000 ----- CPU = 15254.3832 (sec) ---------------- -TotEng = -3253.1504 KinEng = 665.2594 Temp = 308.2607 -PotEng = -3918.4097 E_bond = 0.5161 E_angle = 1.2696 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7823 -E_coul = 27090.1031 E_long = -31753.0808 Press = 227.7026 -Volume = 11135.3613 + 2 0.956944 6.10331e-06 + 2 104.52 0.000514957 +---------------- Step 2080000 ----- CPU = 19810.8662 (sec) ---------------- +TotEng = -3272.7655 KinEng = 650.9092 Temp = 301.6113 +PotEng = -3923.6747 E_bond = 0.0707 E_angle = 1.1610 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.6955 +E_coul = 27049.8265 E_long = -31738.4282 Press = 768.5741 +Volume = 10927.7605 SHAKE stats (type/ave/delta) on step 2085000 - 2 0.95699 9.77228e-06 - 2 104.52 0.000880813 ----------------- Step 2085000 ----- CPU = 15290.2365 (sec) ---------------- -TotEng = -3315.7365 KinEng = 655.2108 Temp = 303.6045 -PotEng = -3970.9472 E_bond = 0.7215 E_angle = 0.7026 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.0092 -E_coul = 27099.7683 E_long = -31756.1487 Press = -1855.9923 -Volume = 11382.0878 + 2 0.957002 7.25198e-06 + 2 104.52 0.000529256 +---------------- Step 2085000 ----- CPU = 19859.7333 (sec) ---------------- +TotEng = -3281.1454 KinEng = 619.6945 Temp = 287.1473 +PotEng = -3900.8399 E_bond = 1.1070 E_angle = 2.8000 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.3546 +E_coul = 27120.4206 E_long = -31737.5221 Press = -154.0545 +Volume = 10972.7950 SHAKE stats (type/ave/delta) on step 2090000 - 2 0.956976 6.58977e-06 - 2 104.52 0.000458803 ----------------- Step 2090000 ----- CPU = 15326.5298 (sec) ---------------- -TotEng = -3251.1409 KinEng = 676.4676 Temp = 313.4542 -PotEng = -3927.6085 E_bond = 0.6104 E_angle = 1.8067 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.6538 -E_coul = 27116.4964 E_long = -31756.1757 Press = -333.9295 -Volume = 10991.2649 + 2 0.956936 1.47767e-05 + 2 104.52 0.00108554 +---------------- Step 2090000 ----- CPU = 19908.8817 (sec) ---------------- +TotEng = -3302.0930 KinEng = 642.1813 Temp = 297.5670 +PotEng = -3944.2743 E_bond = 0.6030 E_angle = 1.7903 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2160 +E_coul = 27103.8954 E_long = -31740.7790 Press = -1119.0600 +Volume = 11095.9380 SHAKE stats (type/ave/delta) on step 2095000 - 2 0.956956 5.79218e-06 - 2 104.52 0.000489861 ----------------- Step 2095000 ----- CPU = 15362.8457 (sec) ---------------- -TotEng = -3299.6577 KinEng = 632.9496 Temp = 293.2893 -PotEng = -3932.6073 E_bond = 0.1044 E_angle = 3.0590 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.3701 -E_coul = 27104.0379 E_long = -31751.1788 Press = -724.5673 -Volume = 11212.1084 + 2 0.956959 6.96884e-06 + 2 104.52 0.000622127 +---------------- Step 2095000 ----- CPU = 19956.9536 (sec) ---------------- +TotEng = -3189.3338 KinEng = 654.9500 Temp = 303.4836 +PotEng = -3844.2838 E_bond = 1.1135 E_angle = 1.7955 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.3118 +E_coul = 27204.2093 E_long = -31736.7138 Press = -514.2800 +Volume = 11083.8060 SHAKE stats (type/ave/delta) on step 2100000 - 2 0.957029 1.05574e-05 - 2 104.52 0.000885468 ----------------- Step 2100000 ----- CPU = 15398.7766 (sec) ---------------- -TotEng = -3325.7308 KinEng = 619.8845 Temp = 287.2354 -PotEng = -3945.6154 E_bond = 1.0685 E_angle = 1.2316 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.5716 -E_coul = 27013.8011 E_long = -31753.2882 Press = 852.5203 -Volume = 10940.4776 + 2 0.956979 5.07322e-06 + 2 104.52 0.000615103 +---------------- Step 2100000 ----- CPU = 20005.7425 (sec) ---------------- +TotEng = -3287.5210 KinEng = 681.8768 Temp = 315.9607 +PotEng = -3969.3979 E_bond = 0.2870 E_angle = 1.9300 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.5446 +E_coul = 27043.6286 E_long = -31735.7880 Press = -413.3333 +Volume = 11000.4286 SHAKE stats (type/ave/delta) on step 2105000 - 2 0.95703 6.51576e-06 - 2 104.52 0.000627209 ----------------- Step 2105000 ----- CPU = 15435.4485 (sec) ---------------- -TotEng = -3289.8511 KinEng = 637.3560 Temp = 295.3311 -PotEng = -3927.2071 E_bond = 1.3993 E_angle = 1.9265 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.0280 -E_coul = 27095.3967 E_long = -31753.9576 Press = -278.4588 -Volume = 11094.1319 + 2 0.957026 9.04336e-06 + 2 104.52 0.000501992 +---------------- Step 2105000 ----- CPU = 20053.2857 (sec) ---------------- +TotEng = -3241.8813 KinEng = 667.2425 Temp = 309.1796 +PotEng = -3909.1237 E_bond = 1.7366 E_angle = 2.5910 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.8766 +E_coul = 27065.5907 E_long = -31738.9187 Press = 867.0908 +Volume = 10918.3228 SHAKE stats (type/ave/delta) on step 2110000 - 2 0.956993 4.67029e-06 - 2 104.52 0.000409414 ----------------- Step 2110000 ----- CPU = 15471.8137 (sec) ---------------- -TotEng = -3331.7607 KinEng = 654.9921 Temp = 303.5031 -PotEng = -3986.7527 E_bond = 1.3801 E_angle = 2.4487 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.4068 -E_coul = 27023.7010 E_long = -31756.6893 Press = -38.6561 -Volume = 10830.3905 + 2 0.957028 1.98762e-05 + 2 104.52 0.00142427 +---------------- Step 2110000 ----- CPU = 20102.0142 (sec) ---------------- +TotEng = -3268.8078 KinEng = 665.5042 Temp = 308.3741 +PotEng = -3934.3120 E_bond = 1.9327 E_angle = 1.2948 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7268 +E_coul = 27044.2345 E_long = -31736.5008 Press = 567.4897 +Volume = 10788.4492 SHAKE stats (type/ave/delta) on step 2115000 - 2 0.956982 6.20433e-06 - 2 104.52 0.000774047 ----------------- Step 2115000 ----- CPU = 15508.5433 (sec) ---------------- -TotEng = -3289.0281 KinEng = 638.8168 Temp = 296.0080 -PotEng = -3927.8449 E_bond = 1.0463 E_angle = 2.9873 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.7756 -E_coul = 27025.4151 E_long = -31753.0693 Press = 1144.5012 -Volume = 11045.4308 + 2 0.956982 7.21593e-06 + 2 104.52 0.000710691 +---------------- Step 2115000 ----- CPU = 20150.4450 (sec) ---------------- +TotEng = -3252.0067 KinEng = 667.7603 Temp = 309.4195 +PotEng = -3919.7670 E_bond = 0.6100 E_angle = 2.0363 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.9924 +E_coul = 27142.0436 E_long = -31735.4493 Press = -1040.2239 +Volume = 11060.5154 SHAKE stats (type/ave/delta) on step 2120000 - 2 0.957056 6.64277e-06 - 2 104.52 0.000553405 ----------------- Step 2120000 ----- CPU = 15544.5834 (sec) ---------------- -TotEng = -3312.4665 KinEng = 638.9839 Temp = 296.0854 -PotEng = -3951.4504 E_bond = 1.4262 E_angle = 1.6062 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.0967 -E_coul = 27042.7451 E_long = -31754.3246 Press = 147.3722 -Volume = 11145.9547 + 2 0.95702 6.05763e-06 + 2 104.52 0.000493375 +---------------- Step 2120000 ----- CPU = 20198.1650 (sec) ---------------- +TotEng = -3251.5119 KinEng = 676.6157 Temp = 313.5229 +PotEng = -3928.1276 E_bond = 1.1879 E_angle = 1.1231 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.6958 +E_coul = 27038.4768 E_long = -31732.6113 Press = 458.1767 +Volume = 11134.4462 SHAKE stats (type/ave/delta) on step 2125000 - 2 0.957003 5.77804e-06 - 2 104.52 0.000478871 ----------------- Step 2125000 ----- CPU = 15580.9191 (sec) ---------------- -TotEng = -3355.8516 KinEng = 637.9361 Temp = 295.5999 -PotEng = -3993.7877 E_bond = 1.1743 E_angle = 0.6362 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.7129 -E_coul = 26944.3453 E_long = -31751.6564 Press = 771.2933 -Volume = 11008.2922 + 2 0.956966 8.13861e-06 + 2 104.52 0.000748499 +---------------- Step 2125000 ----- CPU = 20245.3642 (sec) ---------------- +TotEng = -3303.5851 KinEng = 677.2868 Temp = 313.8338 +PotEng = -3980.8719 E_bond = 0.6385 E_angle = 2.2926 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.4964 +E_coul = 26964.0786 E_long = -31736.3780 Press = 611.6923 +Volume = 11050.8254 SHAKE stats (type/ave/delta) on step 2130000 - 2 0.957013 4.30406e-06 - 2 104.52 0.000440909 ----------------- Step 2130000 ----- CPU = 15616.0180 (sec) ---------------- -TotEng = -3280.4111 KinEng = 649.0582 Temp = 300.7536 -PotEng = -3929.4693 E_bond = 0.5398 E_angle = 1.1084 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.4161 -E_coul = 27123.5364 E_long = -31755.0700 Press = -366.0329 -Volume = 10767.5965 + 2 0.957029 1.2768e-05 + 2 104.52 0.00112209 +---------------- Step 2130000 ----- CPU = 20291.2426 (sec) ---------------- +TotEng = -3197.9831 KinEng = 698.1501 Temp = 323.5012 +PotEng = -3896.1332 E_bond = 0.6354 E_angle = 2.4860 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.5102 +E_coul = 27089.3573 E_long = -31736.1221 Press = 556.0986 +Volume = 11102.4422 SHAKE stats (type/ave/delta) on step 2135000 - 2 0.957058 7.4066e-06 - 2 104.52 0.000619743 ----------------- Step 2135000 ----- CPU = 15650.7244 (sec) ---------------- -TotEng = -3339.0690 KinEng = 640.0487 Temp = 296.5788 -PotEng = -3979.1177 E_bond = 0.4579 E_angle = 2.4359 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.4915 -E_coul = 27039.4362 E_long = -31756.9392 Press = -128.1865 -Volume = 10905.1400 + 2 0.95696 6.05079e-06 + 2 104.52 0.000488414 +---------------- Step 2135000 ----- CPU = 20337.2121 (sec) ---------------- +TotEng = -3293.6827 KinEng = 621.1522 Temp = 287.8228 +PotEng = -3914.8349 E_bond = 0.3172 E_angle = 1.4180 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.2547 +E_coul = 27049.0227 E_long = -31734.8476 Press = 1012.9126 +Volume = 10813.5303 SHAKE stats (type/ave/delta) on step 2140000 - 2 0.95699 1.03554e-05 - 2 104.52 0.00062245 ----------------- Step 2140000 ----- CPU = 15685.7672 (sec) ---------------- -TotEng = -3360.5271 KinEng = 624.3220 Temp = 289.2916 -PotEng = -3984.8491 E_bond = 0.2640 E_angle = 1.5714 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.3075 -E_coul = 26971.4894 E_long = -31752.4813 Press = 841.7278 -Volume = 10952.6475 + 2 0.956966 4.76881e-06 + 2 104.52 0.000432965 +---------------- Step 2140000 ----- CPU = 20382.0633 (sec) ---------------- +TotEng = -3290.0084 KinEng = 638.8968 Temp = 296.0451 +PotEng = -3928.9052 E_bond = 0.9558 E_angle = 2.7360 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.2393 +E_coul = 27091.8355 E_long = -31738.6717 Press = -176.5957 +Volume = 10897.8525 SHAKE stats (type/ave/delta) on step 2145000 - 2 0.956946 5.12292e-06 - 2 104.52 0.000475067 ----------------- Step 2145000 ----- CPU = 15720.2677 (sec) ---------------- -TotEng = -3355.2514 KinEng = 629.4502 Temp = 291.6678 -PotEng = -3984.7016 E_bond = 1.0677 E_angle = 0.8577 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.3663 -E_coul = 26988.3372 E_long = -31752.3304 Press = 647.8159 -Volume = 10854.5642 + 2 0.956928 5.35552e-06 + 2 104.52 0.00054203 +---------------- Step 2145000 ----- CPU = 20426.4427 (sec) ---------------- +TotEng = -3244.5867 KinEng = 644.1071 Temp = 298.4594 +PotEng = -3888.6938 E_bond = 0.1297 E_angle = 0.7319 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.8811 +E_coul = 27136.7942 E_long = -31735.2306 Press = -227.9857 +Volume = 11092.2877 SHAKE stats (type/ave/delta) on step 2150000 - 2 0.957066 7.44063e-06 - 2 104.52 0.000607598 ----------------- Step 2150000 ----- CPU = 15756.2754 (sec) ---------------- -TotEng = -3331.6733 KinEng = 673.2115 Temp = 311.9454 -PotEng = -4004.8847 E_bond = 0.3201 E_angle = 0.9313 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.7546 -E_coul = 27011.0854 E_long = -31754.9761 Press = -405.3197 -Volume = 10878.0339 + 2 0.956965 6.24372e-06 + 2 104.52 0.000486739 +---------------- Step 2150000 ----- CPU = 20471.9683 (sec) ---------------- +TotEng = -3289.9806 KinEng = 679.6605 Temp = 314.9337 +PotEng = -3969.6411 E_bond = 0.7061 E_angle = 1.8213 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.5626 +E_coul = 27009.2020 E_long = -31735.9331 Press = 136.6924 +Volume = 11115.4344 SHAKE stats (type/ave/delta) on step 2155000 - 2 0.956953 8.38363e-06 - 2 104.52 0.000513803 ----------------- Step 2155000 ----- CPU = 15793.5210 (sec) ---------------- -TotEng = -3262.3662 KinEng = 628.7432 Temp = 291.3402 -PotEng = -3891.1094 E_bond = 1.7820 E_angle = 0.9088 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.9586 -E_coul = 27127.1324 E_long = -31751.8912 Press = 92.4387 -Volume = 10999.5381 + 2 0.957016 6.07932e-06 + 2 104.52 0.000429598 +---------------- Step 2155000 ----- CPU = 20520.0328 (sec) ---------------- +TotEng = -3272.6039 KinEng = 631.1520 Temp = 292.4564 +PotEng = -3903.7559 E_bond = 0.4308 E_angle = 1.0178 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.4066 +E_coul = 27100.4068 E_long = -31734.0178 Press = 258.9165 +Volume = 10905.5975 SHAKE stats (type/ave/delta) on step 2160000 - 2 0.956971 6.03098e-06 - 2 104.52 0.000660008 ----------------- Step 2160000 ----- CPU = 15830.1033 (sec) ---------------- -TotEng = -3289.2999 KinEng = 656.6329 Temp = 304.2634 -PotEng = -3945.9328 E_bond = 1.5545 E_angle = 2.1599 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7526 -E_coul = 27043.5703 E_long = -31755.9701 Press = 542.3903 -Volume = 10886.9244 + 2 0.956949 7.62147e-06 + 2 104.52 0.000504499 +---------------- Step 2160000 ----- CPU = 20568.2971 (sec) ---------------- +TotEng = -3286.1642 KinEng = 621.1290 Temp = 287.8120 +PotEng = -3907.2932 E_bond = 1.2285 E_angle = 2.2815 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.8650 +E_coul = 27069.6932 E_long = -31736.3614 Press = 514.9692 +Volume = 11099.8765 SHAKE stats (type/ave/delta) on step 2165000 - 2 0.95705 6.15134e-06 - 2 104.52 0.000576253 ----------------- Step 2165000 ----- CPU = 15866.6191 (sec) ---------------- -TotEng = -3305.8862 KinEng = 638.1353 Temp = 295.6922 -PotEng = -3944.0215 E_bond = 1.3481 E_angle = 1.7853 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.9555 -E_coul = 27020.5724 E_long = -31756.6828 Press = 999.5621 -Volume = 11000.2462 + 2 0.957038 4.44542e-06 + 2 104.52 0.000412884 +---------------- Step 2165000 ----- CPU = 20617.0123 (sec) ---------------- +TotEng = -3266.2856 KinEng = 651.2900 Temp = 301.7877 +PotEng = -3917.5756 E_bond = 0.0580 E_angle = 1.2364 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.1624 +E_coul = 27050.9956 E_long = -31734.0280 Press = 1142.3026 +Volume = 10863.9628 SHAKE stats (type/ave/delta) on step 2170000 - 2 0.95704 1.46118e-05 - 2 104.52 0.00145565 ----------------- Step 2170000 ----- CPU = 15903.1281 (sec) ---------------- -TotEng = -3324.4990 KinEng = 610.9646 Temp = 283.1022 -PotEng = -3935.4636 E_bond = 2.3992 E_angle = 2.6014 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.1013 -E_coul = 27052.8514 E_long = -31754.4169 Press = 768.2913 -Volume = 10882.9309 + 2 0.957054 5.22967e-06 + 2 104.52 0.000480017 +---------------- Step 2170000 ----- CPU = 20665.8253 (sec) ---------------- +TotEng = -3272.9273 KinEng = 675.8234 Temp = 313.1557 +PotEng = -3948.7506 E_bond = 0.8222 E_angle = 2.5224 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3045 +E_coul = 27065.0106 E_long = -31734.4103 Press = -399.8811 +Volume = 11090.4381 SHAKE stats (type/ave/delta) on step 2175000 - 2 0.957048 5.2915e-06 - 2 104.52 0.000475023 ----------------- Step 2175000 ----- CPU = 15939.8001 (sec) ---------------- -TotEng = -3319.5455 KinEng = 639.9431 Temp = 296.5299 -PotEng = -3959.4886 E_bond = 0.9807 E_angle = 0.2662 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2212 -E_coul = 27056.6503 E_long = -31755.6069 Press = -457.5575 -Volume = 11159.5720 + 2 0.956982 4.94784e-06 + 2 104.52 0.000392245 +---------------- Step 2175000 ----- CPU = 20713.2448 (sec) ---------------- +TotEng = -3266.1540 KinEng = 637.6785 Temp = 295.4805 +PotEng = -3903.8324 E_bond = 0.5856 E_angle = 1.0879 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.2844 +E_coul = 27164.9715 E_long = -31737.7619 Press = -956.2105 +Volume = 11002.4208 SHAKE stats (type/ave/delta) on step 2180000 - 2 0.957036 6.8848e-06 - 2 104.52 0.000492483 ----------------- Step 2180000 ----- CPU = 15976.8436 (sec) ---------------- -TotEng = -3355.9544 KinEng = 614.0861 Temp = 284.5486 -PotEng = -3970.0406 E_bond = 1.5864 E_angle = 1.2906 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8558 -E_coul = 27042.6739 E_long = -31756.4471 Press = -374.1309 -Volume = 10954.5426 + 2 0.956987 9.19998e-06 + 2 104.52 0.00079501 +---------------- Step 2180000 ----- CPU = 20760.7640 (sec) ---------------- +TotEng = -3317.9472 KinEng = 639.3141 Temp = 296.2384 +PotEng = -3957.2613 E_bond = 0.6007 E_angle = 1.4514 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.2271 +E_coul = 27046.8431 E_long = -31739.3837 Press = -214.9931 +Volume = 11034.7589 SHAKE stats (type/ave/delta) on step 2185000 - 2 0.957057 5.84455e-06 - 2 104.52 0.000570651 ----------------- Step 2185000 ----- CPU = 16014.7286 (sec) ---------------- -TotEng = -3306.8298 KinEng = 648.7294 Temp = 300.6012 -PotEng = -3955.5592 E_bond = 1.8529 E_angle = 1.0228 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.0277 -E_coul = 27087.9313 E_long = -31754.3939 Press = 85.3291 -Volume = 10633.1798 + 2 0.957003 5.91898e-06 + 2 104.52 0.000498249 +---------------- Step 2185000 ----- CPU = 20809.2151 (sec) ---------------- +TotEng = -3327.0166 KinEng = 635.7150 Temp = 294.5707 +PotEng = -3962.7315 E_bond = 1.7686 E_angle = 1.8819 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.4634 +E_coul = 27034.7576 E_long = -31738.6031 Press = -268.1233 +Volume = 11044.5061 SHAKE stats (type/ave/delta) on step 2190000 - 2 0.956978 4.34326e-06 - 2 104.52 0.000404813 ----------------- Step 2190000 ----- CPU = 16051.9540 (sec) ---------------- -TotEng = -3289.4547 KinEng = 664.9104 Temp = 308.0990 -PotEng = -3954.3651 E_bond = 0.6515 E_angle = 1.1374 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.4527 -E_coul = 27102.6876 E_long = -31752.2942 Press = -469.9278 -Volume = 10775.4059 + 2 0.957003 1.53275e-05 + 2 104.52 0.00175724 +---------------- Step 2190000 ----- CPU = 20856.7820 (sec) ---------------- +TotEng = -3320.4345 KinEng = 671.3130 Temp = 311.0658 +PotEng = -3991.7475 E_bond = 2.6866 E_angle = 0.4724 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.9522 +E_coul = 26973.5280 E_long = -31737.3867 Press = 532.8270 +Volume = 10817.5013 SHAKE stats (type/ave/delta) on step 2195000 - 2 0.95699 1.06403e-05 - 2 104.52 0.000557986 ----------------- Step 2195000 ----- CPU = 16089.4446 (sec) ---------------- -TotEng = -3264.9434 KinEng = 664.2585 Temp = 307.7969 -PotEng = -3929.2020 E_bond = 1.0352 E_angle = 0.8257 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.7611 -E_coul = 27130.2612 E_long = -31755.0852 Press = -860.9898 -Volume = 11061.7801 + 2 0.956958 7.19369e-06 + 2 104.52 0.000731135 +---------------- Step 2195000 ----- CPU = 20904.5214 (sec) ---------------- +TotEng = -3294.8474 KinEng = 657.1361 Temp = 304.4966 +PotEng = -3951.9835 E_bond = 0.4338 E_angle = 1.2635 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3162 +E_coul = 27044.6057 E_long = -31734.6028 Press = -628.9591 +Volume = 11347.6522 SHAKE stats (type/ave/delta) on step 2200000 - 2 0.956992 4.6984e-06 - 2 104.52 0.000381586 ----------------- Step 2200000 ----- CPU = 16126.8347 (sec) ---------------- -TotEng = -3307.2353 KinEng = 637.4334 Temp = 295.3670 -PotEng = -3944.6687 E_bond = 0.5280 E_angle = 1.1215 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.3163 -E_coul = 27067.3737 E_long = -31752.0082 Press = 186.0611 -Volume = 10855.6598 + 2 0.957036 4.53987e-06 + 2 104.52 0.000380317 +---------------- Step 2200000 ----- CPU = 20952.4474 (sec) ---------------- +TotEng = -3314.6488 KinEng = 632.8135 Temp = 293.2263 +PotEng = -3947.4623 E_bond = 1.0934 E_angle = 1.8395 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.2157 +E_coul = 27015.0773 E_long = -31737.6882 Press = 608.4468 +Volume = 11019.8283 SHAKE stats (type/ave/delta) on step 2205000 - 2 0.957001 6.24766e-06 - 2 104.52 0.000416375 ----------------- Step 2205000 ----- CPU = 16163.3624 (sec) ---------------- -TotEng = -3266.4511 KinEng = 645.9537 Temp = 299.3150 -PotEng = -3912.4048 E_bond = 0.2879 E_angle = 1.4656 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.0611 -E_coul = 27111.0654 E_long = -31753.2847 Press = 136.8855 -Volume = 11011.0948 + 2 0.957005 6.15414e-06 + 2 104.52 0.000479957 +---------------- Step 2205000 ----- CPU = 21000.5588 (sec) ---------------- +TotEng = -3239.6451 KinEng = 675.7127 Temp = 313.1044 +PotEng = -3915.3578 E_bond = 2.6551 E_angle = 1.1257 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.6816 +E_coul = 27122.4983 E_long = -31737.3185 Press = -662.9655 +Volume = 10948.1892 SHAKE stats (type/ave/delta) on step 2210000 - 2 0.95696 1.43046e-05 - 2 104.52 0.00139301 ----------------- Step 2210000 ----- CPU = 16200.1997 (sec) ---------------- -TotEng = -3327.0762 KinEng = 658.6577 Temp = 305.2017 -PotEng = -3985.7339 E_bond = 0.3402 E_angle = 1.1682 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.3499 -E_coul = 27018.7303 E_long = -31752.3225 Press = 281.9891 -Volume = 10815.1871 + 2 0.957039 9.45652e-06 + 2 104.52 0.000830135 +---------------- Step 2210000 ----- CPU = 21048.9573 (sec) ---------------- +TotEng = -3280.3908 KinEng = 652.7087 Temp = 302.4451 +PotEng = -3933.0995 E_bond = 3.7132 E_angle = 0.9099 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.1792 +E_coul = 27086.4879 E_long = -31734.3897 Press = -782.5441 +Volume = 11051.2318 SHAKE stats (type/ave/delta) on step 2215000 - 2 0.957018 4.47691e-06 - 2 104.52 0.000404693 ----------------- Step 2215000 ----- CPU = 16237.7721 (sec) ---------------- -TotEng = -3421.6793 KinEng = 600.7655 Temp = 278.3762 -PotEng = -4022.4448 E_bond = 1.6675 E_angle = 2.1326 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.6656 -E_coul = 27015.8634 E_long = -31756.7739 Press = -1609.1790 -Volume = 11086.3811 + 2 0.956987 7.15381e-06 + 2 104.52 0.000736267 +---------------- Step 2215000 ----- CPU = 21096.9820 (sec) ---------------- +TotEng = -3270.8423 KinEng = 632.7816 Temp = 293.2115 +PotEng = -3903.6239 E_bond = 1.1865 E_angle = 0.6571 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.1570 +E_coul = 27054.8842 E_long = -31736.5087 Press = 1407.9303 +Volume = 10822.9341 SHAKE stats (type/ave/delta) on step 2220000 - 2 0.957039 7.12495e-06 - 2 104.52 0.000698839 ----------------- Step 2220000 ----- CPU = 16274.6862 (sec) ---------------- -TotEng = -3306.7579 KinEng = 668.4451 Temp = 309.7368 -PotEng = -3975.2030 E_bond = 0.4688 E_angle = 2.7539 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.4796 -E_coul = 27000.1880 E_long = -31758.0932 Press = 539.9109 -Volume = 11078.1584 + 2 0.956947 5.19294e-06 + 2 104.52 0.000443711 +---------------- Step 2220000 ----- CPU = 21144.9085 (sec) ---------------- +TotEng = -3273.8395 KinEng = 618.8056 Temp = 286.7354 +PotEng = -3892.6451 E_bond = 1.3302 E_angle = 1.8402 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.3363 +E_coul = 27121.3066 E_long = -31733.4584 Press = 185.5441 +Volume = 10937.0451 SHAKE stats (type/ave/delta) on step 2225000 - 2 0.95699 7.60397e-06 - 2 104.52 0.000416013 ----------------- Step 2225000 ----- CPU = 16310.6555 (sec) ---------------- -TotEng = -3280.7074 KinEng = 637.2335 Temp = 295.2744 -PotEng = -3917.9409 E_bond = 0.7936 E_angle = 0.9686 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.4378 -E_coul = 27086.8155 E_long = -31752.9564 Press = 198.2035 -Volume = 11159.0111 + 2 0.957015 8.88246e-06 + 2 104.52 0.000814162 +---------------- Step 2225000 ----- CPU = 21192.2360 (sec) ---------------- +TotEng = -3355.7500 KinEng = 622.2403 Temp = 288.3270 +PotEng = -3977.9904 E_bond = 0.8435 E_angle = 0.5897 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.4522 +E_coul = 26988.7628 E_long = -31736.6385 Press = -88.1458 +Volume = 11197.6972 SHAKE stats (type/ave/delta) on step 2230000 - 2 0.956989 1.05624e-05 - 2 104.52 0.000706948 ----------------- Step 2230000 ----- CPU = 16346.8261 (sec) ---------------- -TotEng = -3345.2483 KinEng = 639.1874 Temp = 296.1797 -PotEng = -3984.4357 E_bond = 0.6067 E_angle = 0.3323 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.6592 -E_coul = 27000.7771 E_long = -31757.8110 Press = 43.8107 -Volume = 11073.6424 + 2 0.956966 4.2675e-06 + 2 104.52 0.000374729 +---------------- Step 2230000 ----- CPU = 21239.7664 (sec) ---------------- +TotEng = -3340.9118 KinEng = 629.4039 Temp = 291.6463 +PotEng = -3970.3157 E_bond = 0.5177 E_angle = 2.1909 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.2565 +E_coul = 27055.2136 E_long = -31736.4945 Press = -713.0786 +Volume = 10846.5685 SHAKE stats (type/ave/delta) on step 2235000 - 2 0.957012 5.87613e-06 - 2 104.52 0.000510733 ----------------- Step 2235000 ----- CPU = 16383.4931 (sec) ---------------- -TotEng = -3287.1087 KinEng = 651.8145 Temp = 302.0307 -PotEng = -3938.9232 E_bond = 1.1692 E_angle = 0.8271 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.5198 -E_coul = 27048.3514 E_long = -31751.7907 Press = 231.7414 -Volume = 11075.6844 + 2 0.957022 8.81386e-06 + 2 104.52 0.00058838 +---------------- Step 2235000 ----- CPU = 21287.3847 (sec) ---------------- +TotEng = -3312.1637 KinEng = 668.4165 Temp = 309.7236 +PotEng = -3980.5802 E_bond = 0.2461 E_angle = 1.2266 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1102 +E_coul = 26983.1306 E_long = -31736.2938 Press = 665.8778 +Volume = 10814.5630 SHAKE stats (type/ave/delta) on step 2240000 - 2 0.956961 7.65789e-06 - 2 104.52 0.000512357 ----------------- Step 2240000 ----- CPU = 16420.4526 (sec) ---------------- -TotEng = -3317.5408 KinEng = 631.7053 Temp = 292.7128 -PotEng = -3949.2461 E_bond = 1.1027 E_angle = 3.1935 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.0180 -E_coul = 27052.6186 E_long = -31756.1789 Press = 537.6823 -Volume = 10878.6603 + 2 0.95704 1.06728e-05 + 2 104.52 0.000678074 +---------------- Step 2240000 ----- CPU = 21335.7327 (sec) ---------------- +TotEng = -3293.5311 KinEng = 651.4771 Temp = 301.8744 +PotEng = -3945.0082 E_bond = 2.0080 E_angle = 1.9256 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.6706 +E_coul = 27071.1065 E_long = -31739.7188 Press = -491.1946 +Volume = 11045.1366 SHAKE stats (type/ave/delta) on step 2245000 - 2 0.957018 6.15992e-06 - 2 104.52 0.000727762 ----------------- Step 2245000 ----- CPU = 16457.5966 (sec) ---------------- -TotEng = -3313.2136 KinEng = 632.1515 Temp = 292.9195 -PotEng = -3945.3650 E_bond = 0.6353 E_angle = 2.3137 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.2792 -E_coul = 27007.7333 E_long = -31757.3265 Press = 1294.5069 -Volume = 10918.3102 + 2 0.956987 5.29612e-06 + 2 104.52 0.00043066 +---------------- Step 2245000 ----- CPU = 21383.3355 (sec) ---------------- +TotEng = -3238.2400 KinEng = 640.6319 Temp = 296.8491 +PotEng = -3878.8719 E_bond = 1.4058 E_angle = 2.9383 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.5683 +E_coul = 27175.3988 E_long = -31733.1830 Press = -1089.1387 +Volume = 11226.9158 SHAKE stats (type/ave/delta) on step 2250000 - 2 0.956935 4.95861e-06 - 2 104.52 0.00041818 ----------------- Step 2250000 ----- CPU = 16495.1002 (sec) ---------------- -TotEng = -3267.5049 KinEng = 660.3597 Temp = 305.9903 -PotEng = -3927.8646 E_bond = 0.5408 E_angle = 1.3137 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.0078 -E_coul = 27113.1954 E_long = -31755.9222 Press = -310.0723 -Volume = 11066.4048 + 2 0.956973 4.59917e-06 + 2 104.52 0.000375651 +---------------- Step 2250000 ----- CPU = 21431.1082 (sec) ---------------- +TotEng = -3255.8854 KinEng = 630.5709 Temp = 292.1871 +PotEng = -3886.4563 E_bond = 1.6758 E_angle = 1.0710 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.5268 +E_coul = 27147.0518 E_long = -31735.7818 Press = -945.5488 +Volume = 11275.1501 SHAKE stats (type/ave/delta) on step 2255000 - 2 0.95698 7.13919e-06 - 2 104.52 0.000525365 ----------------- Step 2255000 ----- CPU = 16530.6744 (sec) ---------------- -TotEng = -3254.0032 KinEng = 667.3321 Temp = 309.2211 -PotEng = -3921.3352 E_bond = 1.4110 E_angle = 1.6678 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.1290 -E_coul = 27135.4941 E_long = -31757.0371 Press = -702.3071 -Volume = 11191.9444 + 2 0.956939 9.67457e-06 + 2 104.52 0.000872883 +---------------- Step 2255000 ----- CPU = 21477.1219 (sec) ---------------- +TotEng = -3240.1982 KinEng = 664.5739 Temp = 307.9431 +PotEng = -3904.7721 E_bond = 0.4312 E_angle = 1.0194 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 630.8492 +E_coul = 27200.1352 E_long = -31737.2072 Press = -1687.2300 +Volume = 11021.2675 SHAKE stats (type/ave/delta) on step 2260000 - 2 0.957025 1.39617e-05 - 2 104.52 0.00112678 ----------------- Step 2260000 ----- CPU = 16566.7700 (sec) ---------------- -TotEng = -3232.3698 KinEng = 653.9303 Temp = 303.0111 -PotEng = -3886.3001 E_bond = 1.3397 E_angle = 0.6513 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.0147 -E_coul = 27111.5900 E_long = -31753.8958 Press = 455.6929 -Volume = 11146.8586 + 2 0.95703 1.29798e-05 + 2 104.52 0.000648982 +---------------- Step 2260000 ----- CPU = 21522.4420 (sec) ---------------- +TotEng = -3282.9730 KinEng = 631.7931 Temp = 292.7534 +PotEng = -3914.7661 E_bond = 0.2268 E_angle = 2.7072 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2744 +E_coul = 27078.1758 E_long = -31734.1503 Press = 54.1039 +Volume = 10922.9634 SHAKE stats (type/ave/delta) on step 2265000 - 2 0.957016 7.7442e-06 - 2 104.52 0.000703867 ----------------- Step 2265000 ----- CPU = 16602.2306 (sec) ---------------- -TotEng = -3309.0372 KinEng = 678.1316 Temp = 314.2253 -PotEng = -3987.1688 E_bond = 1.0984 E_angle = 2.4887 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.5191 -E_coul = 26978.4221 E_long = -31754.6971 Press = 758.7342 -Volume = 10934.9039 + 2 0.957035 7.42468e-06 + 2 104.52 0.000545054 +---------------- Step 2265000 ----- CPU = 21567.9080 (sec) ---------------- +TotEng = -3301.7104 KinEng = 653.1486 Temp = 302.6489 +PotEng = -3954.8591 E_bond = 0.2881 E_angle = 2.9493 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.6599 +E_coul = 27087.7145 E_long = -31736.4709 Press = -1186.7152 +Volume = 11170.4930 SHAKE stats (type/ave/delta) on step 2270000 - 2 0.957015 6.24316e-06 - 2 104.52 0.000451279 ----------------- Step 2270000 ----- CPU = 16637.2861 (sec) ---------------- -TotEng = -3359.9518 KinEng = 631.3406 Temp = 292.5438 -PotEng = -3991.2924 E_bond = 1.3630 E_angle = 1.9848 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.2885 -E_coul = 26965.2533 E_long = -31754.1820 Press = 1011.7723 -Volume = 10797.0769 + 2 0.957024 5.52326e-06 + 2 104.52 0.000443451 +---------------- Step 2270000 ----- CPU = 21613.6141 (sec) ---------------- +TotEng = -3276.3431 KinEng = 655.3466 Temp = 303.6674 +PotEng = -3931.6897 E_bond = 0.9047 E_angle = 1.3519 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.4984 +E_coul = 27024.4585 E_long = -31736.9032 Press = 1610.4770 +Volume = 10609.9167 SHAKE stats (type/ave/delta) on step 2275000 - 2 0.956985 7.07993e-06 - 2 104.52 0.000646094 ----------------- Step 2275000 ----- CPU = 16672.2644 (sec) ---------------- -TotEng = -3247.7795 KinEng = 654.1189 Temp = 303.0985 -PotEng = -3901.8983 E_bond = 1.2409 E_angle = 1.0028 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.0054 -E_coul = 27141.6950 E_long = -31754.8424 Press = -243.6310 -Volume = 11001.3159 + 2 0.956992 6.51295e-06 + 2 104.52 0.00078878 +---------------- Step 2275000 ----- CPU = 21659.3208 (sec) ---------------- +TotEng = -3291.9280 KinEng = 656.6596 Temp = 304.2758 +PotEng = -3948.5875 E_bond = 0.3875 E_angle = 1.3777 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.5863 +E_coul = 27067.6736 E_long = -31737.6127 Press = -224.7311 +Volume = 10948.0592 SHAKE stats (type/ave/delta) on step 2280000 - 2 0.95695 6.4273e-06 - 2 104.52 0.000653 ----------------- Step 2280000 ----- CPU = 16708.9303 (sec) ---------------- -TotEng = -3318.6150 KinEng = 628.2914 Temp = 291.1308 -PotEng = -3946.9064 E_bond = 1.7676 E_angle = 1.1444 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0228 -E_coul = 27069.1202 E_long = -31753.9614 Press = -558.8779 -Volume = 11225.6178 + 2 0.956976 1.00514e-05 + 2 104.52 0.000610357 +---------------- Step 2280000 ----- CPU = 21707.4904 (sec) ---------------- +TotEng = -3316.6588 KinEng = 666.2796 Temp = 308.7334 +PotEng = -3982.9384 E_bond = 0.8079 E_angle = 0.5722 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.4979 +E_coul = 27013.4251 E_long = -31738.2415 Press = -698.5822 +Volume = 11131.2260 SHAKE stats (type/ave/delta) on step 2285000 - 2 0.956964 5.13006e-06 - 2 104.52 0.000586929 ----------------- Step 2285000 ----- CPU = 16746.0528 (sec) ---------------- -TotEng = -3355.4872 KinEng = 649.2747 Temp = 300.8539 -PotEng = -4004.7619 E_bond = 2.1013 E_angle = 3.5081 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1525 -E_coul = 26977.8721 E_long = -31759.3958 Press = 586.4222 -Volume = 10820.1741 + 2 0.956969 5.29663e-06 + 2 104.52 0.000496851 +---------------- Step 2285000 ----- CPU = 21754.5157 (sec) ---------------- +TotEng = -3277.8060 KinEng = 651.2660 Temp = 301.7766 +PotEng = -3929.0719 E_bond = 0.5906 E_angle = 1.7032 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.1332 +E_coul = 27055.2896 E_long = -31733.7885 Press = 58.8377 +Volume = 11168.5988 SHAKE stats (type/ave/delta) on step 2290000 - 2 0.956978 5.97301e-06 - 2 104.52 0.000802053 ----------------- Step 2290000 ----- CPU = 16782.7657 (sec) ---------------- -TotEng = -3305.4522 KinEng = 646.4512 Temp = 299.5456 -PotEng = -3951.9034 E_bond = 2.0783 E_angle = 0.9279 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.0199 -E_coul = 27053.5626 E_long = -31756.4921 Press = -115.3278 -Volume = 11015.7085 + 2 0.956987 1.54635e-05 + 2 104.52 0.00140327 +---------------- Step 2290000 ----- CPU = 21801.5926 (sec) ---------------- +TotEng = -3267.9925 KinEng = 649.9538 Temp = 301.1685 +PotEng = -3917.9463 E_bond = 0.9597 E_angle = 1.3229 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.6025 +E_coul = 27105.0128 E_long = -31736.8441 Press = -84.0372 +Volume = 10847.6606 SHAKE stats (type/ave/delta) on step 2295000 - 2 0.957004 1.57563e-05 - 2 104.52 0.00182076 ----------------- Step 2295000 ----- CPU = 16820.2697 (sec) ---------------- -TotEng = -3323.0740 KinEng = 664.7265 Temp = 308.0138 -PotEng = -3987.8006 E_bond = 1.2692 E_angle = 1.1906 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.5633 -E_coul = 27056.0080 E_long = -31754.8317 Press = -1058.1709 -Volume = 11185.8764 + 2 0.957012 9.78794e-06 + 2 104.52 0.00083845 +---------------- Step 2295000 ----- CPU = 21849.5624 (sec) ---------------- +TotEng = -3257.6843 KinEng = 630.7442 Temp = 292.2674 +PotEng = -3888.4285 E_bond = 0.6379 E_angle = 1.3116 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.0510 +E_coul = 27153.2627 E_long = -31738.6917 Press = -155.5156 +Volume = 10913.0700 SHAKE stats (type/ave/delta) on step 2300000 - 2 0.956949 9.80361e-06 - 2 104.52 0.000886959 ----------------- Step 2300000 ----- CPU = 16857.4870 (sec) ---------------- -TotEng = -3366.2365 KinEng = 627.3095 Temp = 290.6759 -PotEng = -3993.5460 E_bond = 1.7865 E_angle = 0.9817 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 839.6803 -E_coul = 26919.0367 E_long = -31755.0312 Press = 1730.3297 -Volume = 10869.1012 + 2 0.956953 4.976e-06 + 2 104.52 0.0005661 +---------------- Step 2300000 ----- CPU = 21897.7477 (sec) ---------------- +TotEng = -3290.0187 KinEng = 656.3824 Temp = 304.1474 +PotEng = -3946.4011 E_bond = 0.1122 E_angle = 2.6029 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.8571 +E_coul = 27092.0043 E_long = -31735.9775 Press = -987.7793 +Volume = 10967.0908 SHAKE stats (type/ave/delta) on step 2305000 - 2 0.95701 9.335e-06 - 2 104.52 0.000688484 ----------------- Step 2305000 ----- CPU = 16894.9713 (sec) ---------------- -TotEng = -3246.2489 KinEng = 654.3444 Temp = 303.2030 -PotEng = -3900.5933 E_bond = 1.4339 E_angle = 5.3904 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.3615 -E_coul = 27086.8811 E_long = -31752.6601 Press = 699.6405 -Volume = 10974.0753 + 2 0.956934 8.14907e-06 + 2 104.52 0.000871308 +---------------- Step 2305000 ----- CPU = 21946.1602 (sec) ---------------- +TotEng = -3224.3595 KinEng = 661.4308 Temp = 306.4867 +PotEng = -3885.7903 E_bond = 0.2302 E_angle = 2.4210 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 642.5722 +E_coul = 27205.2238 E_long = -31736.2375 Press = -1501.8498 +Volume = 11108.9386 SHAKE stats (type/ave/delta) on step 2310000 - 2 0.956957 9.93648e-06 - 2 104.52 0.000953413 ----------------- Step 2310000 ----- CPU = 16931.3211 (sec) ---------------- -TotEng = -3367.4279 KinEng = 660.3143 Temp = 305.9693 -PotEng = -4027.7422 E_bond = 1.5650 E_angle = 3.0926 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.2649 -E_coul = 26948.0348 E_long = -31756.6995 Press = -87.6661 -Volume = 10931.9811 + 2 0.957031 7.64921e-06 + 2 104.52 0.000755676 +---------------- Step 2310000 ----- CPU = 21993.6880 (sec) ---------------- +TotEng = -3357.6972 KinEng = 610.4385 Temp = 282.8584 +PotEng = -3968.1357 E_bond = 0.8202 E_angle = 0.7568 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.6377 +E_coul = 27041.2717 E_long = -31738.6221 Press = -538.1882 +Volume = 11094.5928 SHAKE stats (type/ave/delta) on step 2315000 - 2 0.957043 6.53865e-06 - 2 104.52 0.000518591 ----------------- Step 2315000 ----- CPU = 16968.4420 (sec) ---------------- -TotEng = -3269.1038 KinEng = 649.4456 Temp = 300.9330 -PotEng = -3918.5493 E_bond = 0.0468 E_angle = 1.1868 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.4394 -E_coul = 27086.3335 E_long = -31751.5558 Press = 51.0650 -Volume = 11221.3551 + 2 0.95692 6.27253e-06 + 2 104.52 0.000453879 +---------------- Step 2315000 ----- CPU = 22042.1586 (sec) ---------------- +TotEng = -3341.3473 KinEng = 640.4876 Temp = 296.7822 +PotEng = -3981.8349 E_bond = 0.0952 E_angle = 1.1038 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.2288 +E_coul = 26996.7984 E_long = -31735.0611 Press = -109.7200 +Volume = 11072.4413 SHAKE stats (type/ave/delta) on step 2320000 - 2 0.957019 5.44922e-06 - 2 104.52 0.000438822 ----------------- Step 2320000 ----- CPU = 17005.8879 (sec) ---------------- -TotEng = -3267.0210 KinEng = 671.0233 Temp = 310.9315 -PotEng = -3938.0443 E_bond = 0.6039 E_angle = 2.8275 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.9556 -E_coul = 27106.5750 E_long = -31757.0062 Press = -452.7964 -Volume = 11024.1166 + 2 0.957083 8.13305e-06 + 2 104.52 0.000781041 +---------------- Step 2320000 ----- CPU = 22090.4636 (sec) ---------------- +TotEng = -3256.3365 KinEng = 682.7237 Temp = 316.3531 +PotEng = -3939.0603 E_bond = 0.6076 E_angle = 0.9394 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.0266 +E_coul = 27084.1947 E_long = -31732.8285 Press = -694.4769 +Volume = 11143.2988 SHAKE stats (type/ave/delta) on step 2325000 - 2 0.956971 7.15163e-06 - 2 104.52 0.000583737 ----------------- Step 2325000 ----- CPU = 17042.8984 (sec) ---------------- -TotEng = -3300.0417 KinEng = 641.6074 Temp = 297.3011 -PotEng = -3941.6491 E_bond = 0.4798 E_angle = 1.3295 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.1704 -E_coul = 27101.9993 E_long = -31755.6280 Press = -647.3657 -Volume = 11120.9525 + 2 0.957039 5.90568e-06 + 2 104.52 0.000460353 +---------------- Step 2325000 ----- CPU = 22138.3115 (sec) ---------------- +TotEng = -3265.9504 KinEng = 688.0735 Temp = 318.8321 +PotEng = -3954.0239 E_bond = 0.5792 E_angle = 1.3432 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.0357 +E_coul = 27040.2447 E_long = -31736.2267 Press = 157.0943 +Volume = 10865.7861 SHAKE stats (type/ave/delta) on step 2330000 - 2 0.957018 7.25683e-06 - 2 104.52 0.000541511 ----------------- Step 2330000 ----- CPU = 17080.4897 (sec) ---------------- -TotEng = -3297.6348 KinEng = 654.0949 Temp = 303.0874 -PotEng = -3951.7297 E_bond = 0.9322 E_angle = 1.5075 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.7829 -E_coul = 26992.1884 E_long = -31755.1409 Press = 1341.3034 -Volume = 10901.0517 + 2 0.956974 7.36079e-06 + 2 104.52 0.000704208 +---------------- Step 2330000 ----- CPU = 22186.9769 (sec) ---------------- +TotEng = -3310.4298 KinEng = 640.3671 Temp = 296.7264 +PotEng = -3950.7968 E_bond = 0.3421 E_angle = 0.3403 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.5687 +E_coul = 27031.8932 E_long = -31737.9412 Press = 62.4059 +Volume = 11092.6754 SHAKE stats (type/ave/delta) on step 2335000 - 2 0.957032 5.81499e-06 - 2 104.52 0.000496703 ----------------- Step 2335000 ----- CPU = 17117.0827 (sec) ---------------- -TotEng = -3284.1019 KinEng = 687.7898 Temp = 318.7006 -PotEng = -3971.8917 E_bond = 1.2600 E_angle = 0.6549 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.3369 -E_coul = 26992.7454 E_long = -31752.8889 Press = 669.4095 -Volume = 11153.6869 + 2 0.957011 1.51794e-05 + 2 104.52 0.000898295 +---------------- Step 2335000 ----- CPU = 22234.4596 (sec) ---------------- +TotEng = -3338.1237 KinEng = 638.7919 Temp = 295.9965 +PotEng = -3976.9156 E_bond = 0.2284 E_angle = 2.0150 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.0607 +E_coul = 26947.6788 E_long = -31737.8985 Press = 1257.9914 +Volume = 11012.4863 SHAKE stats (type/ave/delta) on step 2340000 - 2 0.957071 6.16209e-06 - 2 104.52 0.000388707 ----------------- Step 2340000 ----- CPU = 17154.5810 (sec) ---------------- -TotEng = -3227.5658 KinEng = 661.9791 Temp = 306.7407 -PotEng = -3889.5449 E_bond = 0.5378 E_angle = 4.1378 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.3850 -E_coul = 27092.7628 E_long = -31754.3683 Press = 1192.9370 -Volume = 10950.9414 + 2 0.956991 7.73991e-06 + 2 104.52 0.00068234 +---------------- Step 2340000 ----- CPU = 22282.4872 (sec) ---------------- +TotEng = -3323.6928 KinEng = 651.1610 Temp = 301.7279 +PotEng = -3974.8539 E_bond = 0.4296 E_angle = 0.6769 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.2428 +E_coul = 27047.3574 E_long = -31739.5605 Press = -703.6167 +Volume = 11067.8711 SHAKE stats (type/ave/delta) on step 2345000 - 2 0.956971 7.41062e-06 - 2 104.52 0.000895912 ----------------- Step 2345000 ----- CPU = 17192.1264 (sec) ---------------- -TotEng = -3216.1448 KinEng = 715.2018 Temp = 331.4025 -PotEng = -3931.3466 E_bond = 1.8694 E_angle = 1.7221 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.5928 -E_coul = 27094.2216 E_long = -31755.7526 Press = 487.8116 -Volume = 10950.3068 + 2 0.956998 1.061e-05 + 2 104.52 0.00097183 +---------------- Step 2345000 ----- CPU = 22330.9147 (sec) ---------------- +TotEng = -3260.1623 KinEng = 662.8055 Temp = 307.1236 +PotEng = -3922.9679 E_bond = 0.7603 E_angle = 0.3585 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.7727 +E_coul = 27073.0117 E_long = -31736.8711 Press = 436.6507 +Volume = 10889.4035 SHAKE stats (type/ave/delta) on step 2350000 - 2 0.957003 1.13555e-05 - 2 104.52 0.00105093 ----------------- Step 2350000 ----- CPU = 17228.9098 (sec) ---------------- -TotEng = -3272.0232 KinEng = 644.7651 Temp = 298.7642 -PotEng = -3916.7882 E_bond = 1.3040 E_angle = 0.6576 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.3071 -E_coul = 27062.0442 E_long = -31753.1011 Press = 1025.4407 -Volume = 10846.4143 + 2 0.956986 5.322e-06 + 2 104.52 0.00047669 +---------------- Step 2350000 ----- CPU = 22379.5571 (sec) ---------------- +TotEng = -3292.7564 KinEng = 659.7433 Temp = 305.7047 +PotEng = -3952.4997 E_bond = 1.2559 E_angle = 1.1423 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.5067 +E_coul = 27082.1582 E_long = -31738.5629 Press = -722.0537 +Volume = 11047.0488 SHAKE stats (type/ave/delta) on step 2355000 - 2 0.956979 6.16749e-06 - 2 104.52 0.000391359 ----------------- Step 2355000 ----- CPU = 17265.5041 (sec) ---------------- -TotEng = -3278.9371 KinEng = 633.7571 Temp = 293.6635 -PotEng = -3912.6943 E_bond = 1.3682 E_angle = 0.9428 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.7683 -E_coul = 27103.3373 E_long = -31757.1108 Press = -5.0551 -Volume = 10965.8515 + 2 0.957027 1.00096e-05 + 2 104.52 0.00079093 +---------------- Step 2355000 ----- CPU = 22428.4056 (sec) ---------------- +TotEng = -3271.7967 KinEng = 626.9596 Temp = 290.5138 +PotEng = -3898.7563 E_bond = 0.4841 E_angle = 0.9237 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.6767 +E_coul = 27158.6282 E_long = -31737.4691 Press = -616.5026 +Volume = 10935.6520 SHAKE stats (type/ave/delta) on step 2360000 - 2 0.956983 5.17511e-06 - 2 104.52 0.000502859 ----------------- Step 2360000 ----- CPU = 17302.7038 (sec) ---------------- -TotEng = -3312.2819 KinEng = 634.9203 Temp = 294.2025 -PotEng = -3947.2022 E_bond = 0.6191 E_angle = 1.4829 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 668.8311 -E_coul = 27136.8517 E_long = -31754.9870 Press = -1517.0964 -Volume = 11092.9298 + 2 0.957049 6.37222e-06 + 2 104.52 0.000598784 +---------------- Step 2360000 ----- CPU = 22476.3229 (sec) ---------------- +TotEng = -3232.0727 KinEng = 652.8128 Temp = 302.4933 +PotEng = -3884.8855 E_bond = 0.3219 E_angle = 1.2355 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.3735 +E_coul = 27096.7828 E_long = -31732.5991 Press = 206.7949 +Volume = 11220.4551 SHAKE stats (type/ave/delta) on step 2365000 - 2 0.957058 1.38365e-05 - 2 104.52 0.000865518 ----------------- Step 2365000 ----- CPU = 17340.0571 (sec) ---------------- -TotEng = -3313.3363 KinEng = 628.6852 Temp = 291.3133 -PotEng = -3942.0214 E_bond = 0.9371 E_angle = 2.3912 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.2992 -E_coul = 27056.7310 E_long = -31756.3800 Press = 730.6482 -Volume = 10772.2900 + 2 0.957025 7.81676e-06 + 2 104.52 0.000802034 +---------------- Step 2365000 ----- CPU = 22524.6237 (sec) ---------------- +TotEng = -3305.9959 KinEng = 635.3891 Temp = 294.4197 +PotEng = -3941.3850 E_bond = 1.8138 E_angle = 1.7082 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.6704 +E_coul = 27081.7315 E_long = -31735.3089 Press = -655.8621 +Volume = 10889.7435 SHAKE stats (type/ave/delta) on step 2370000 - 2 0.957031 6.01569e-06 - 2 104.52 0.00049421 ----------------- Step 2370000 ----- CPU = 17377.1594 (sec) ---------------- -TotEng = -3254.9121 KinEng = 660.6933 Temp = 306.1449 -PotEng = -3915.6054 E_bond = 0.1745 E_angle = 2.3924 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.7860 -E_coul = 27056.7692 E_long = -31756.7275 Press = 769.6691 -Volume = 11175.1078 + 2 0.957031 8.42076e-06 + 2 104.52 0.00074654 +---------------- Step 2370000 ----- CPU = 22573.2528 (sec) ---------------- +TotEng = -3258.4836 KinEng = 662.9366 Temp = 307.1844 +PotEng = -3921.4202 E_bond = 1.0788 E_angle = 1.1015 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.1128 +E_coul = 27067.5799 E_long = -31737.2932 Press = 620.0008 +Volume = 10898.1046 SHAKE stats (type/ave/delta) on step 2375000 - 2 0.957064 8.33964e-06 - 2 104.52 0.000550952 ----------------- Step 2375000 ----- CPU = 17413.9917 (sec) ---------------- -TotEng = -3278.8848 KinEng = 646.1933 Temp = 299.4260 -PotEng = -3925.0781 E_bond = 2.6480 E_angle = 2.9393 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.7275 -E_coul = 27038.2029 E_long = -31753.5959 Press = 562.5028 -Volume = 11137.8237 + 2 0.957004 9.31263e-06 + 2 104.52 0.000745407 +---------------- Step 2375000 ----- CPU = 22622.1485 (sec) ---------------- +TotEng = -3291.1810 KinEng = 653.3217 Temp = 302.7291 +PotEng = -3944.5027 E_bond = 0.4784 E_angle = 0.9291 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5623 +E_coul = 27008.4684 E_long = -31736.9408 Press = 821.0804 +Volume = 11036.5725 SHAKE stats (type/ave/delta) on step 2380000 - 2 0.956959 9.2171e-06 - 2 104.52 0.000749303 ----------------- Step 2380000 ----- CPU = 17449.6068 (sec) ---------------- -TotEng = -3314.6820 KinEng = 645.3048 Temp = 299.0144 -PotEng = -3959.9868 E_bond = 1.0402 E_angle = 2.0349 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.1243 -E_coul = 27057.9688 E_long = -31757.1550 Press = 200.5042 -Volume = 10823.6612 + 2 0.957006 5.80047e-06 + 2 104.52 0.000427083 +---------------- Step 2380000 ----- CPU = 22667.9325 (sec) ---------------- +TotEng = -3312.9291 KinEng = 640.2586 Temp = 296.6761 +PotEng = -3953.1877 E_bond = 0.5018 E_angle = 0.9992 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.1945 +E_coul = 27063.3208 E_long = -31738.2041 Press = -100.4428 +Volume = 10858.0229 SHAKE stats (type/ave/delta) on step 2385000 - 2 0.957036 4.59906e-06 - 2 104.52 0.000438288 ----------------- Step 2385000 ----- CPU = 17484.7790 (sec) ---------------- -TotEng = -3287.6079 KinEng = 659.2027 Temp = 305.4542 -PotEng = -3946.8106 E_bond = 1.5011 E_angle = 0.9876 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.7296 -E_coul = 27086.4945 E_long = -31754.5234 Press = -561.6225 -Volume = 11128.9842 + 2 0.956992 6.22943e-06 + 2 104.52 0.000529974 +---------------- Step 2385000 ----- CPU = 22713.5112 (sec) ---------------- +TotEng = -3211.0516 KinEng = 654.5269 Temp = 303.2876 +PotEng = -3865.5785 E_bond = 1.1576 E_angle = 0.3608 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7400 +E_coul = 27151.3674 E_long = -31735.2043 Press = 111.7950 +Volume = 10978.4139 SHAKE stats (type/ave/delta) on step 2390000 - 2 0.957027 4.44073e-06 - 2 104.52 0.000382238 ----------------- Step 2390000 ----- CPU = 17520.0820 (sec) ---------------- -TotEng = -3329.5378 KinEng = 646.1932 Temp = 299.4260 -PotEng = -3975.7310 E_bond = 1.6375 E_angle = 2.0491 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.8690 -E_coul = 27037.5131 E_long = -31753.7997 Press = -510.9483 -Volume = 11155.8643 + 2 0.956987 8.87829e-06 + 2 104.52 0.000960968 +---------------- Step 2390000 ----- CPU = 22758.8902 (sec) ---------------- +TotEng = -3290.5629 KinEng = 637.5816 Temp = 295.4356 +PotEng = -3928.1445 E_bond = 0.8223 E_angle = 0.4640 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.8649 +E_coul = 27099.6337 E_long = -31737.9294 Press = -442.4594 +Volume = 10998.0330 SHAKE stats (type/ave/delta) on step 2395000 - 2 0.956967 5.18414e-06 - 2 104.52 0.000406089 ----------------- Step 2395000 ----- CPU = 17555.3893 (sec) ---------------- -TotEng = -3316.1886 KinEng = 634.9852 Temp = 294.2326 -PotEng = -3951.1738 E_bond = 1.6096 E_angle = 0.8421 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8114 -E_coul = 27062.2047 E_long = -31756.6415 Press = -255.7929 -Volume = 11086.3422 + 2 0.956981 5.37462e-06 + 2 104.52 0.000422199 +---------------- Step 2395000 ----- CPU = 22804.3851 (sec) ---------------- +TotEng = -3330.9780 KinEng = 642.1436 Temp = 297.5495 +PotEng = -3973.1216 E_bond = 0.3166 E_angle = 0.7222 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2425 +E_coul = 27073.6498 E_long = -31738.0526 Press = -609.1824 +Volume = 10762.8302 SHAKE stats (type/ave/delta) on step 2400000 - 2 0.957077 1.7324e-05 - 2 104.52 0.00119618 ----------------- Step 2400000 ----- CPU = 17590.8338 (sec) ---------------- -TotEng = -3336.6757 KinEng = 651.8918 Temp = 302.0665 -PotEng = -3988.5674 E_bond = 0.4849 E_angle = 3.6515 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 814.6279 -E_coul = 26949.7378 E_long = -31757.0695 Press = 1111.8412 -Volume = 11035.2939 + 2 0.957058 6.00919e-06 + 2 104.52 0.000559939 +---------------- Step 2400000 ----- CPU = 22850.3838 (sec) ---------------- +TotEng = -3283.3067 KinEng = 630.0904 Temp = 291.9645 +PotEng = -3913.3971 E_bond = 1.8366 E_angle = 0.3685 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.4341 +E_coul = 27088.6158 E_long = -31735.6523 Press = 691.2850 +Volume = 10657.9516 SHAKE stats (type/ave/delta) on step 2405000 - 2 0.956995 1.0063e-05 - 2 104.52 0.0012262 ----------------- Step 2405000 ----- CPU = 17627.8078 (sec) ---------------- -TotEng = -3291.6145 KinEng = 640.0227 Temp = 296.5668 -PotEng = -3931.6372 E_bond = 1.5124 E_angle = 3.9511 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7287 -E_coul = 27056.8211 E_long = -31756.6505 Press = 852.9643 -Volume = 10830.2260 + 2 0.957024 1.0217e-05 + 2 104.52 0.000880325 +---------------- Step 2405000 ----- CPU = 22899.3818 (sec) ---------------- +TotEng = -3313.0232 KinEng = 658.5880 Temp = 305.1694 +PotEng = -3971.6111 E_bond = 0.5531 E_angle = 1.2528 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1064 +E_coul = 26994.6667 E_long = -31739.1901 Press = 681.5777 +Volume = 10881.5470 SHAKE stats (type/ave/delta) on step 2410000 - 2 0.956967 9.68637e-06 - 2 104.52 0.000565533 ----------------- Step 2410000 ----- CPU = 17664.3454 (sec) ---------------- -TotEng = -3304.3420 KinEng = 629.9481 Temp = 291.8985 -PotEng = -3934.2901 E_bond = 1.8095 E_angle = 1.1905 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.8549 -E_coul = 27073.5135 E_long = -31755.6586 Press = 363.8164 -Volume = 11015.6063 + 2 0.956972 1.20061e-05 + 2 104.52 0.000871859 +---------------- Step 2410000 ----- CPU = 22947.3318 (sec) ---------------- +TotEng = -3250.8072 KinEng = 656.7202 Temp = 304.3039 +PotEng = -3907.5274 E_bond = 1.4756 E_angle = 2.4054 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6381 +E_coul = 27093.4890 E_long = -31738.5355 Press = 310.3525 +Volume = 11025.9670 SHAKE stats (type/ave/delta) on step 2415000 - 2 0.957013 7.18076e-06 - 2 104.52 0.000481579 ----------------- Step 2415000 ----- CPU = 17701.6914 (sec) ---------------- -TotEng = -3320.9934 KinEng = 644.0365 Temp = 298.4267 -PotEng = -3965.0299 E_bond = 1.1145 E_angle = 0.3344 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.7664 -E_coul = 27052.5948 E_long = -31755.8401 Press = 271.1774 -Volume = 10771.1104 + 2 0.957072 6.57319e-06 + 2 104.52 0.000480464 +---------------- Step 2415000 ----- CPU = 22996.1754 (sec) ---------------- +TotEng = -3281.6683 KinEng = 652.8339 Temp = 302.5031 +PotEng = -3934.5022 E_bond = 1.0796 E_angle = 0.5642 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.3112 +E_coul = 27054.6553 E_long = -31737.1125 Press = 397.2494 +Volume = 10824.4866 SHAKE stats (type/ave/delta) on step 2420000 - 2 0.957016 1.12365e-05 - 2 104.52 0.00074442 ----------------- Step 2420000 ----- CPU = 17739.3594 (sec) ---------------- -TotEng = -3269.9457 KinEng = 654.5210 Temp = 303.2849 -PotEng = -3924.4667 E_bond = 2.0133 E_angle = 1.1066 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.6172 -E_coul = 27092.9592 E_long = -31755.1630 Press = 125.4985 -Volume = 10991.5952 + 2 0.957014 9.57495e-06 + 2 104.52 0.000936738 +---------------- Step 2420000 ----- CPU = 23043.9590 (sec) ---------------- +TotEng = -3301.3862 KinEng = 637.7079 Temp = 295.4942 +PotEng = -3939.0941 E_bond = 0.7404 E_angle = 0.8948 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.6206 +E_coul = 26989.5455 E_long = -31734.8954 Press = 1143.0496 +Volume = 11283.2803 SHAKE stats (type/ave/delta) on step 2425000 - 2 0.957031 8.26098e-06 - 2 104.52 0.000960941 ----------------- Step 2425000 ----- CPU = 17776.1784 (sec) ---------------- -TotEng = -3289.8888 KinEng = 649.0706 Temp = 300.7593 -PotEng = -3938.9594 E_bond = 0.4420 E_angle = 0.9809 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.5651 -E_coul = 27082.5245 E_long = -31756.4719 Press = -127.6014 -Volume = 11001.4792 + 2 0.956948 8.48438e-06 + 2 104.52 0.000891214 +---------------- Step 2425000 ----- CPU = 23090.3385 (sec) ---------------- +TotEng = -3294.0387 KinEng = 644.7298 Temp = 298.7479 +PotEng = -3938.7685 E_bond = 2.0097 E_angle = 1.8725 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.1022 +E_coul = 27063.8039 E_long = -31736.5568 Press = -202.9443 +Volume = 10914.9118 SHAKE stats (type/ave/delta) on step 2430000 - 2 0.957069 6.54077e-06 - 2 104.52 0.000635221 ----------------- Step 2430000 ----- CPU = 17813.2346 (sec) ---------------- -TotEng = -3375.6882 KinEng = 614.2462 Temp = 284.6228 -PotEng = -3989.9345 E_bond = 1.7345 E_angle = 1.3767 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8788 -E_coul = 27010.4213 E_long = -31757.3457 Press = -317.2642 -Volume = 11182.5650 + 2 0.956974 5.27285e-06 + 2 104.52 0.000387484 +---------------- Step 2430000 ----- CPU = 23136.3577 (sec) ---------------- +TotEng = -3215.7629 KinEng = 687.6763 Temp = 318.6480 +PotEng = -3903.4392 E_bond = 4.4661 E_angle = 1.3994 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.9760 +E_coul = 27131.0483 E_long = -31736.3290 Press = -246.5748 +Volume = 11055.6696 SHAKE stats (type/ave/delta) on step 2435000 - 2 0.957036 8.29188e-06 - 2 104.52 0.000783133 ----------------- Step 2435000 ----- CPU = 17849.9758 (sec) ---------------- -TotEng = -3256.8411 KinEng = 642.3678 Temp = 297.6534 -PotEng = -3899.2090 E_bond = 2.1097 E_angle = 3.6376 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3519 -E_coul = 27100.2173 E_long = -31755.5254 Press = 757.8504 -Volume = 10960.1965 + 2 0.956947 6.6191e-06 + 2 104.52 0.000554268 +---------------- Step 2435000 ----- CPU = 23184.9855 (sec) ---------------- +TotEng = -3308.5729 KinEng = 633.9095 Temp = 293.7341 +PotEng = -3942.4825 E_bond = 3.2837 E_angle = 2.2051 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.6248 +E_coul = 27021.1130 E_long = -31736.7090 Press = 606.4568 +Volume = 11106.8656 SHAKE stats (type/ave/delta) on step 2440000 - 2 0.956955 6.66836e-06 - 2 104.52 0.000628789 ----------------- Step 2440000 ----- CPU = 17886.8250 (sec) ---------------- -TotEng = -3298.9207 KinEng = 618.6352 Temp = 286.6565 -PotEng = -3917.5559 E_bond = 1.2148 E_angle = 0.2885 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.7810 -E_coul = 27143.5021 E_long = -31758.3423 Press = -539.3120 -Volume = 10832.3824 + 2 0.956962 6.98849e-06 + 2 104.52 0.000429454 +---------------- Step 2440000 ----- CPU = 23233.2712 (sec) ---------------- +TotEng = -3318.5274 KinEng = 646.5790 Temp = 299.6048 +PotEng = -3965.1064 E_bond = 2.5543 E_angle = 1.5975 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.7592 +E_coul = 26973.2443 E_long = -31738.2616 Press = 889.2526 +Volume = 11096.2893 SHAKE stats (type/ave/delta) on step 2445000 - 2 0.956983 7.05987e-06 - 2 104.52 0.000615397 ----------------- Step 2445000 ----- CPU = 17923.7715 (sec) ---------------- -TotEng = -3302.7731 KinEng = 641.2545 Temp = 297.1376 -PotEng = -3944.0276 E_bond = 1.8376 E_angle = 2.4154 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.1987 -E_coul = 27073.1446 E_long = -31755.6238 Press = -70.0833 -Volume = 10964.6100 + 2 0.95699 1.70064e-05 + 2 104.52 0.00115672 +---------------- Step 2445000 ----- CPU = 23281.0742 (sec) ---------------- +TotEng = -3270.6260 KinEng = 662.8960 Temp = 307.1656 +PotEng = -3933.5219 E_bond = 1.3193 E_angle = 1.6240 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.9404 +E_coul = 27019.3799 E_long = -31732.7856 Press = 846.2894 +Volume = 11015.8973 SHAKE stats (type/ave/delta) on step 2450000 - 2 0.956991 6.45523e-06 - 2 104.52 0.000431349 ----------------- Step 2450000 ----- CPU = 17961.0318 (sec) ---------------- -TotEng = -3292.2046 KinEng = 663.7393 Temp = 307.5563 -PotEng = -3955.9439 E_bond = 0.1610 E_angle = 0.5535 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7179 -E_coul = 27050.7053 E_long = -31757.0816 Press = 11.1369 -Volume = 11053.5069 + 2 0.957005 4.01474e-06 + 2 104.52 0.000377848 +---------------- Step 2450000 ----- CPU = 23329.5558 (sec) ---------------- +TotEng = -3222.0469 KinEng = 658.8555 Temp = 305.2933 +PotEng = -3880.9024 E_bond = 5.0192 E_angle = 1.3392 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.4939 +E_coul = 27159.7051 E_long = -31738.4599 Press = -270.4907 +Volume = 11035.3301 SHAKE stats (type/ave/delta) on step 2455000 - 2 0.95701 4.87863e-06 - 2 104.52 0.000450445 ----------------- Step 2455000 ----- CPU = 17998.1034 (sec) ---------------- -TotEng = -3228.2635 KinEng = 656.3952 Temp = 304.1533 -PotEng = -3884.6586 E_bond = 0.7688 E_angle = 1.5207 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.0263 -E_coul = 27184.1883 E_long = -31757.1628 Press = -868.2458 -Volume = 11272.2674 + 2 0.957037 1.25674e-05 + 2 104.52 0.000952326 +---------------- Step 2455000 ----- CPU = 23376.8204 (sec) ---------------- +TotEng = -3390.5689 KinEng = 630.9475 Temp = 292.3616 +PotEng = -4021.5164 E_bond = 2.8574 E_angle = 1.7839 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.7788 +E_coul = 26925.7261 E_long = -31737.6626 Press = 197.1428 +Volume = 10996.2520 SHAKE stats (type/ave/delta) on step 2460000 - 2 0.956986 9.52038e-06 - 2 104.52 0.000628016 ----------------- Step 2460000 ----- CPU = 18035.3515 (sec) ---------------- -TotEng = -3211.9723 KinEng = 673.8889 Temp = 312.2593 -PotEng = -3885.8612 E_bond = 2.3878 E_angle = 1.8314 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.2160 -E_coul = 27138.9915 E_long = -31752.2878 Press = 267.0656 -Volume = 11133.9068 + 2 0.956998 6.37274e-06 + 2 104.52 0.00050904 +---------------- Step 2460000 ----- CPU = 23424.0897 (sec) ---------------- +TotEng = -3325.3592 KinEng = 677.7436 Temp = 314.0455 +PotEng = -4003.1029 E_bond = 0.4546 E_angle = 1.1532 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9940 +E_coul = 26995.1870 E_long = -31738.8918 Press = -399.9313 +Volume = 10952.6515 SHAKE stats (type/ave/delta) on step 2465000 - 2 0.957046 6.02766e-06 - 2 104.52 0.000563475 ----------------- Step 2465000 ----- CPU = 18072.4700 (sec) ---------------- -TotEng = -3324.9607 KinEng = 644.5420 Temp = 298.6609 -PotEng = -3969.5027 E_bond = 1.8504 E_angle = 1.0963 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.6383 -E_coul = 27111.3632 E_long = -31754.4510 Press = -1750.5410 -Volume = 11181.3388 + 2 0.957012 4.67415e-06 + 2 104.52 0.000383605 +---------------- Step 2465000 ----- CPU = 23472.9091 (sec) ---------------- +TotEng = -3232.4121 KinEng = 661.6677 Temp = 306.5964 +PotEng = -3894.0798 E_bond = 5.0292 E_angle = 1.0085 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.1479 +E_coul = 27113.7909 E_long = -31737.0563 Press = 129.1084 +Volume = 10887.3271 SHAKE stats (type/ave/delta) on step 2470000 - 2 0.956967 9.23585e-06 - 2 104.52 0.00105818 ----------------- Step 2470000 ----- CPU = 18109.7063 (sec) ---------------- -TotEng = -3205.8703 KinEng = 667.6868 Temp = 309.3855 -PotEng = -3873.5570 E_bond = 0.3508 E_angle = 2.1927 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.8219 -E_coul = 27151.9680 E_long = -31753.8904 Press = 228.0720 -Volume = 11080.5050 + 2 0.956992 6.2081e-06 + 2 104.52 0.000440472 +---------------- Step 2470000 ----- CPU = 23520.4628 (sec) ---------------- +TotEng = -3341.3691 KinEng = 626.6821 Temp = 290.3852 +PotEng = -3968.0512 E_bond = 1.0364 E_angle = 1.5383 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5976 +E_coul = 26991.9249 E_long = -31737.1484 Press = 606.4567 +Volume = 11002.3112 SHAKE stats (type/ave/delta) on step 2475000 - 2 0.956983 7.68194e-06 - 2 104.52 0.000822367 ----------------- Step 2475000 ----- CPU = 18147.6653 (sec) ---------------- -TotEng = -3247.9556 KinEng = 629.8476 Temp = 291.8520 -PotEng = -3877.8032 E_bond = 2.5179 E_angle = 0.5941 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 652.9449 -E_coul = 27221.5279 E_long = -31755.3880 Press = -651.2600 -Volume = 10898.7033 + 2 0.957002 6.71265e-06 + 2 104.52 0.000653129 +---------------- Step 2475000 ----- CPU = 23569.2412 (sec) ---------------- +TotEng = -3261.3067 KinEng = 652.1356 Temp = 302.1795 +PotEng = -3913.4424 E_bond = 2.2628 E_angle = 2.7389 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.1057 +E_coul = 27072.9833 E_long = -31737.5331 Press = 737.7716 +Volume = 10814.0567 SHAKE stats (type/ave/delta) on step 2480000 - 2 0.957015 9.10458e-06 - 2 104.52 0.000735105 ----------------- Step 2480000 ----- CPU = 18185.5059 (sec) ---------------- -TotEng = -3363.0962 KinEng = 630.2784 Temp = 292.0516 -PotEng = -3993.3746 E_bond = 0.2417 E_angle = 1.2929 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7491 -E_coul = 27009.0713 E_long = -31753.7295 Press = -371.8656 -Volume = 11123.8360 + 2 0.956942 7.10203e-06 + 2 104.52 0.000523597 +---------------- Step 2480000 ----- CPU = 23617.4682 (sec) ---------------- +TotEng = -3347.1738 KinEng = 648.4591 Temp = 300.4760 +PotEng = -3995.6330 E_bond = 1.7456 E_angle = 1.2782 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.3207 +E_coul = 26944.0738 E_long = -31738.0513 Press = 684.6647 +Volume = 11035.1005 SHAKE stats (type/ave/delta) on step 2485000 - 2 0.956994 1.17081e-05 - 2 104.52 0.00138469 ----------------- Step 2485000 ----- CPU = 18223.0410 (sec) ---------------- -TotEng = -3276.1555 KinEng = 646.5463 Temp = 299.5896 -PotEng = -3922.7018 E_bond = 2.3741 E_angle = 1.4627 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.9737 -E_coul = 27065.5787 E_long = -31752.0910 Press = 648.7328 -Volume = 10808.4761 + 2 0.957032 2.32183e-05 + 2 104.52 0.00221894 +---------------- Step 2485000 ----- CPU = 23665.3357 (sec) ---------------- +TotEng = -3335.2406 KinEng = 631.3934 Temp = 292.5682 +PotEng = -3966.6340 E_bond = 0.8727 E_angle = 0.9169 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.5871 +E_coul = 27001.5163 E_long = -31737.5269 Press = 604.4127 +Volume = 10844.8004 SHAKE stats (type/ave/delta) on step 2490000 - 2 0.957023 7.43651e-06 - 2 104.52 0.000622679 ----------------- Step 2490000 ----- CPU = 18260.3878 (sec) ---------------- -TotEng = -3269.7259 KinEng = 656.5498 Temp = 304.2249 -PotEng = -3926.2757 E_bond = 2.3467 E_angle = 0.7837 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3895 -E_coul = 27087.8405 E_long = -31752.6361 Press = -423.6451 -Volume = 11248.0782 + 2 0.957031 9.01483e-06 + 2 104.52 0.00056211 +---------------- Step 2490000 ----- CPU = 23713.0950 (sec) ---------------- +TotEng = -3182.4998 KinEng = 679.9973 Temp = 315.0898 +PotEng = -3862.4971 E_bond = 1.8181 E_angle = 1.8949 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7172 +E_coul = 27146.0785 E_long = -31729.0057 Press = 366.7564 +Volume = 11144.9440 SHAKE stats (type/ave/delta) on step 2495000 - 2 0.95701 5.69351e-06 - 2 104.52 0.000381599 ----------------- Step 2495000 ----- CPU = 18297.8413 (sec) ---------------- -TotEng = -3347.0273 KinEng = 653.2860 Temp = 302.7126 -PotEng = -4000.3133 E_bond = 2.4332 E_angle = 1.1562 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.7087 -E_coul = 26980.8534 E_long = -31756.4648 Press = -96.2390 -Volume = 11154.6346 + 2 0.957008 5.61385e-06 + 2 104.52 0.000448944 +---------------- Step 2495000 ----- CPU = 23760.9919 (sec) ---------------- +TotEng = -3334.8737 KinEng = 631.1025 Temp = 292.4334 +PotEng = -3965.9762 E_bond = 1.1228 E_angle = 0.5136 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3161 +E_coul = 27049.4572 E_long = -31734.3859 Press = -662.4177 +Volume = 10987.0137 SHAKE stats (type/ave/delta) on step 2500000 - 2 0.957071 6.74269e-06 - 2 104.52 0.000507974 ----------------- Step 2500000 ----- CPU = 18334.3530 (sec) ---------------- -TotEng = -3384.2414 KinEng = 631.7686 Temp = 292.7421 -PotEng = -4016.0099 E_bond = 0.9330 E_angle = 1.8732 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.8359 -E_coul = 26979.4349 E_long = -31755.0869 Press = -82.2684 -Volume = 10917.5853 -Loop time of 18334.4 on 8 procs for 2500000 steps with 1085 atoms + 2 0.957014 7.43193e-06 + 2 104.52 0.000522625 +---------------- Step 2500000 ----- CPU = 23807.2816 (sec) ---------------- +TotEng = -3293.3859 KinEng = 664.3974 Temp = 307.8613 +PotEng = -3957.7833 E_bond = 0.2598 E_angle = 2.1941 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.8770 +E_coul = 27031.6851 E_long = -31737.7992 Press = -84.5382 +Volume = 11136.5856 +Loop time of 23807.3 on 6 procs for 2500000 steps with 1085 atoms -Pair time (%) = 13118.5 (71.5517) -Bond time (%) = 1.64181 (0.00895485) -Kspce time (%) = 2890.31 (15.7645) -Neigh time (%) = 464.994 (2.53619) -Comm time (%) = 629.26 (3.43213) -Outpt time (%) = 0.22705 (0.00123838) -Other time (%) = 1229.37 (6.7053) +Pair time (%) = 17749.2 (74.5537) +Bond time (%) = 2.75278 (0.0115628) +Kspce time (%) = 2814.73 (11.823) +Neigh time (%) = 656.268 (2.75659) +Comm time (%) = 887.689 (3.72864) +Outpt time (%) = 0.0963221 (0.000404591) +Other time (%) = 1696.54 (7.12613) -FFT time (% of Kspce) = 250.707 (8.67404) -FFT Gflps 3d (1d only) = 5.46834 35.5792 +Nlocal: 180.833 ave 189 max 168 min +Histogram: 1 0 0 1 0 1 0 0 2 1 +Nghost: 5074.67 ave 5150 max 5007 min +Histogram: 1 1 0 1 0 0 1 1 0 1 +Neighs: 67782.8 ave 74311 max 59390 min +Histogram: 1 0 0 1 0 1 0 2 0 1 -Nlocal: 135.625 ave 146 max 123 min -Histogram: 1 0 0 1 2 1 1 0 1 1 -Nghost: 4337.88 ave 4365 max 4303 min -Histogram: 2 0 0 0 1 1 0 2 0 2 -Neighs: 51859.8 ave 55884 max 43285 min -Histogram: 1 0 0 0 2 0 1 0 0 4 - -Total # of neighbors = 414878 -Ave neighs/atom = 382.376 +Total # of neighbors = 406697 +Ave neighs/atom = 374.836 Ave special neighs/atom = 2.00922 -Neighbor list builds = 198584 -Dangerous builds = 23872 +Neighbor list builds = 198473 +Dangerous builds = 23398 # write_restart restart.*.lmp write_data data.*.lmp PPPM initialization ... - G vector (1/distance) = 0.285812 + G vector (1/distance) = 0.28529 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.0144967 - estimated relative force accuracy = 4.36564e-05 + estimated absolute RMS force accuracy = 0.0147887 + estimated relative force accuracy = 4.45358e-05 using double precision FFTs - 3d grid and FFT values/proc = 2744 512 + 3d grid and FFT values/proc = 3696 675 diff --git a/examples/USER/fep/CH4hyd/fep10/fep10.lmp b/examples/USER/fep/CH4hyd/fep10/fep10.lmp index 4e0cb62ae2..497a7f354e 100644 --- a/examples/USER/fep/CH4hyd/fep10/fep10.lmp +++ b/examples/USER/fep/CH4hyd/fep10/fep10.lmp @@ -1,22 +1,22 @@ # Time-averaged data for fix fFEP # TimeStep c_cFEP[1] c_cFEP[2] -125000 0.158566 0.768362 -250000 0.137898 0.79724 -375000 0.122731 0.819524 -500000 0.102845 0.850519 -625000 0.0883504 0.875931 -750000 0.0769041 0.896381 -875000 0.0566024 0.93535 -1000000 0.0386503 0.969383 -1125000 0.0191582 1.00842 -1250000 0.0039511 1.04642 -1375000 -0.0238638 1.11807 -1500000 -0.0487045 1.19757 -1625000 -0.107949 1.37985 -1750000 -0.179094 1.65366 -1875000 -0.272974 2.18722 -2000000 -0.396083 2.7182 -2125000 -0.432495 2.47978 -2250000 -0.379414 2.0193 -2375000 -0.216989 1.48135 -2500000 -0.0722148 1.13936 +125000 0.156203 0.771285 +250000 0.136448 0.799233 +375000 0.12198 0.820426 +500000 0.109453 0.840255 +625000 0.0921141 0.868102 +750000 0.0713015 0.905735 +875000 0.0622431 0.922352 +1000000 0.0330546 0.981942 +1125000 0.0197866 1.01134 +1250000 -0.00412826 1.06765 +1375000 -0.0174302 1.11343 +1500000 -0.0511646 1.18453 +1625000 -0.105676 1.36325 +1750000 -0.161616 1.56478 +1875000 -0.258263 1.93825 +2000000 -0.447487 3.0595 +2125000 -0.549377 3.01163 +2250000 -0.379009 2.01933 +2375000 -0.20934 1.45678 +2500000 -0.0644056 1.1252 diff --git a/examples/USER/fep/CH4hyd/fep10/in.fep10.lmp b/examples/USER/fep/CH4hyd/fep10/in.fep10.lmp index d2fb0a3507..1e74e0ed9a 100644 --- a/examples/USER/fep/CH4hyd/fep10/in.fep10.lmp +++ b/examples/USER/fep/CH4hyd/fep10/in.fep10.lmp @@ -43,7 +43,7 @@ neighbor 2.0 bin timestep 2.0 -# velocity all create ${temp} 12345 +velocity all create ${temp} 12345 thermo_style multi thermo ${nprint} diff --git a/examples/USER/fep/CH4hyd/fep10/log.lammps b/examples/USER/fep/CH4hyd/fep10/log.lammps index c80583cd56..ae1c31f533 100644 --- a/examples/USER/fep/CH4hyd/fep10/log.lammps +++ b/examples/USER/fep/CH4hyd/fep10/log.lammps @@ -1,4 +1,4 @@ -LAMMPS (11 Nov 2013) +LAMMPS (12 Apr 2014) # created by fftool print "Methane in TIP4P water" @@ -13,12 +13,17 @@ angle_style harmonic special_bonds lj/coul 0.0 0.0 0.5 read_data data.lmp - 1 = max bonds/atom - 6 = 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 + 1 by 2 by 3 MPI processor grid + reading atoms ... 1085 atoms + scanning bonds ... + 1 = max bonds/atom + scanning angles ... + 6 = max angles/atom + reading bonds ... 724 bonds + reading angles ... 366 angles 4 = max # of 1-2 neighbors 3 = max # of 1-3 neighbors @@ -61,7 +66,8 @@ neighbor 2.0 bin timestep 2.0 -# velocity all create ${temp} 12345 +velocity all create ${temp} 12345 +velocity all create 300 12345 thermo_style multi thermo ${nprint} @@ -81,498 +87,495 @@ PPPM initialization ... estimated absolute RMS force accuracy = 0.0258727 estimated relative force accuracy = 7.7915e-05 using double precision FFTs - 3d grid and FFT values/proc = 2744 512 + 3d grid and FFT values/proc = 3696 675 SHAKE stats (type/ave/delta) on step 0 2 0.9572 1.71599e-05 2 104.52 0.00161974 -Memory usage per processor = 6.56628 Mbytes +Memory usage per processor = 5.49587 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -101.1018 KinEng = 0.0000 Temp = 0.0000 +TotEng = 546.3302 KinEng = 647.4319 Temp = 300.0000 PotEng = -101.1018 E_bond = 0.0000 E_angle = 0.1685 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -205.3630 -E_coul = 29920.6270 E_long = -29816.5343 Press = 607.9988 +E_coul = 29920.6270 E_long = -29816.5343 Press = 1374.2647 Volume = 19438.0383 SHAKE stats (type/ave/delta) on step 5000 - 2 0.957048 9.11841e-06 - 2 104.52 0.000853333 ----------------- Step 5000 ----- CPU = 74.7052 (sec) ---------------- -TotEng = -3265.1313 KinEng = 626.6173 Temp = 290.3551 -PotEng = -3891.7486 E_bond = 0.0837 E_angle = 1.1201 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.5806 -E_coul = 25451.2173 E_long = -30014.7503 Press = -772.4142 -Volume = 10933.3159 + 2 0.956977 9.2537e-06 + 2 104.52 0.000684802 +---------------- Step 5000 ----- CPU = 41.1002 (sec) ---------------- +TotEng = -3241.4316 KinEng = 650.6308 Temp = 301.4822 +PotEng = -3892.0624 E_bond = 0.3318 E_angle = 0.9741 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.9653 +E_coul = 25400.6570 E_long = -30013.9907 Press = 97.0860 +Volume = 11162.8405 SHAKE stats (type/ave/delta) on step 10000 - 2 0.95697 6.7728e-06 - 2 104.52 0.000563932 ----------------- Step 10000 ----- CPU = 161.1628 (sec) ---------------- -TotEng = -3339.0213 KinEng = 608.8828 Temp = 282.1375 -PotEng = -3947.9041 E_bond = 0.1864 E_angle = 0.4852 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.5322 -E_coul = 25375.5320 E_long = -30014.6400 Press = -1185.4244 -Volume = 11157.0876 + 2 0.957037 4.4445e-06 + 2 104.52 0.000382362 +---------------- Step 10000 ----- CPU = 85.8046 (sec) ---------------- +TotEng = -3298.5094 KinEng = 670.5728 Temp = 310.7227 +PotEng = -3969.0821 E_bond = 0.6579 E_angle = 2.0270 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.8033 +E_coul = 25279.7506 E_long = -30015.3209 Press = 571.4757 +Volume = 10869.8122 SHAKE stats (type/ave/delta) on step 15000 - 2 0.956996 9.0508e-06 - 2 104.52 0.000972436 ----------------- Step 15000 ----- CPU = 244.0844 (sec) ---------------- -TotEng = -3360.0300 KinEng = 636.0843 Temp = 294.7419 -PotEng = -3996.1143 E_bond = 0.8988 E_angle = 0.4752 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.5168 -E_coul = 25259.3460 E_long = -30017.3510 Press = -590.2772 -Volume = 11360.1483 + 2 0.956977 8.30765e-06 + 2 104.52 0.000835791 +---------------- Step 15000 ----- CPU = 131.0368 (sec) ---------------- +TotEng = -3207.4931 KinEng = 682.2417 Temp = 316.1298 +PotEng = -3889.7349 E_bond = 0.6095 E_angle = 2.4944 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.8656 +E_coul = 25427.1411 E_long = -30014.8455 Press = -317.7555 +Volume = 11015.6721 SHAKE stats (type/ave/delta) on step 20000 - 2 0.957029 1.11567e-05 - 2 104.52 0.000975522 ----------------- Step 20000 ----- CPU = 305.6461 (sec) ---------------- -TotEng = -3249.7943 KinEng = 663.2798 Temp = 307.3434 -PotEng = -3913.0741 E_bond = 0.2455 E_angle = 1.4462 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.7363 -E_coul = 25432.0406 E_long = -30014.5427 Press = -1345.6881 -Volume = 11035.5284 + 2 0.956961 6.2634e-06 + 2 104.52 0.000444797 +---------------- Step 20000 ----- CPU = 176.6918 (sec) ---------------- +TotEng = -3340.0537 KinEng = 609.0641 Temp = 282.2215 +PotEng = -3949.1178 E_bond = 0.7713 E_angle = 1.9685 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.2973 +E_coul = 25383.8651 E_long = -30018.0201 Press = -1007.7751 +Volume = 10843.1873 SHAKE stats (type/ave/delta) on step 25000 - 2 0.95699 1.03246e-05 - 2 104.52 0.000870764 ----------------- Step 25000 ----- CPU = 386.1487 (sec) ---------------- -TotEng = -3318.0621 KinEng = 627.5221 Temp = 290.7744 -PotEng = -3945.5842 E_bond = 1.1896 E_angle = 2.3544 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6716 -E_coul = 25352.0738 E_long = -30013.8736 Press = -593.8236 -Volume = 11154.6087 + 2 0.957012 5.00268e-06 + 2 104.52 0.000419482 +---------------- Step 25000 ----- CPU = 222.3936 (sec) ---------------- +TotEng = -3332.1412 KinEng = 629.1362 Temp = 291.5223 +PotEng = -3961.2774 E_bond = 1.1039 E_angle = 0.4019 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.3564 +E_coul = 25296.1639 E_long = -30017.3035 Press = 99.0710 +Volume = 11119.4321 SHAKE stats (type/ave/delta) on step 30000 - 2 0.956952 4.87896e-06 - 2 104.52 0.000432426 ----------------- Step 30000 ----- CPU = 470.5607 (sec) ---------------- -TotEng = -3302.6144 KinEng = 641.6067 Temp = 297.3008 -PotEng = -3944.2211 E_bond = 0.2327 E_angle = 1.2302 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.4327 -E_coul = 25363.6294 E_long = -30016.7461 Press = -885.5141 -Volume = 11085.6521 + 2 0.957031 5.85213e-06 + 2 104.52 0.00040799 +---------------- Step 30000 ----- CPU = 267.8830 (sec) ---------------- +TotEng = -3295.6929 KinEng = 703.3716 Temp = 325.9207 +PotEng = -3999.0645 E_bond = 0.4476 E_angle = 1.1585 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4338 +E_coul = 25273.1065 E_long = -30015.2109 Press = -36.3974 +Volume = 10848.5333 SHAKE stats (type/ave/delta) on step 35000 - 2 0.956956 4.81991e-06 - 2 104.52 0.000391936 ----------------- Step 35000 ----- CPU = 548.4144 (sec) ---------------- -TotEng = -3330.4366 KinEng = 612.3966 Temp = 283.7657 -PotEng = -3942.8332 E_bond = 0.3870 E_angle = 2.0703 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.4022 -E_coul = 25283.9124 E_long = -30012.6049 Press = 922.8581 -Volume = 10996.0294 + 2 0.95699 5.44452e-06 + 2 104.52 0.00044312 +---------------- Step 35000 ----- CPU = 313.3726 (sec) ---------------- +TotEng = -3315.1156 KinEng = 645.9869 Temp = 299.3304 +PotEng = -3961.1025 E_bond = 0.6723 E_angle = 1.1941 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.5061 +E_coul = 25350.7533 E_long = -30015.2283 Press = -996.3760 +Volume = 11096.6415 SHAKE stats (type/ave/delta) on step 40000 - 2 0.957055 1.30421e-05 - 2 104.52 0.000730223 ----------------- Step 40000 ----- CPU = 615.0234 (sec) ---------------- -TotEng = -3256.2008 KinEng = 606.9618 Temp = 281.2474 -PotEng = -3863.1626 E_bond = 1.5771 E_angle = 0.8116 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.3020 -E_coul = 25385.5019 E_long = -30013.3552 Press = 647.2532 -Volume = 11155.0053 + 2 0.957005 5.33259e-06 + 2 104.52 0.00037084 +---------------- Step 40000 ----- CPU = 359.1506 (sec) ---------------- +TotEng = -3318.9902 KinEng = 623.5358 Temp = 288.9272 +PotEng = -3942.5259 E_bond = 0.9981 E_angle = 0.9234 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7833 +E_coul = 25353.6641 E_long = -30014.8948 Press = -366.0557 +Volume = 11073.0142 SHAKE stats (type/ave/delta) on step 45000 - 2 0.956989 4.77043e-06 - 2 104.52 0.000366077 ----------------- Step 45000 ----- CPU = 687.4036 (sec) ---------------- -TotEng = -3341.7778 KinEng = 618.4272 Temp = 286.5601 -PotEng = -3960.2050 E_bond = 0.3642 E_angle = 1.8155 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.6682 -E_coul = 25305.5804 E_long = -30015.6333 Press = 191.5321 -Volume = 10920.4356 + 2 0.956987 5.92932e-06 + 2 104.52 0.000548447 +---------------- Step 45000 ----- CPU = 404.5455 (sec) ---------------- +TotEng = -3319.4482 KinEng = 614.4089 Temp = 284.6981 +PotEng = -3933.8571 E_bond = 1.0764 E_angle = 1.2863 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1668 +E_coul = 25349.0090 E_long = -30016.3956 Press = -336.9724 +Volume = 11018.7109 SHAKE stats (type/ave/delta) on step 50000 - 2 0.957047 4.47752e-06 - 2 104.52 0.000470871 ----------------- Step 50000 ----- CPU = 774.0299 (sec) ---------------- -TotEng = -3280.2243 KinEng = 675.4526 Temp = 312.9839 -PotEng = -3955.6769 E_bond = 1.0534 E_angle = 0.4797 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.0790 -E_coul = 25350.1359 E_long = -30014.4249 Press = -535.8344 -Volume = 10943.9197 + 2 0.95698 7.47107e-06 + 2 104.52 0.000563539 +---------------- Step 50000 ----- CPU = 449.6431 (sec) ---------------- +TotEng = -3280.4980 KinEng = 642.0130 Temp = 297.4890 +PotEng = -3922.5110 E_bond = 0.1828 E_angle = 2.5854 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.2963 +E_coul = 25387.5940 E_long = -30016.1696 Press = -433.4744 +Volume = 11094.5180 SHAKE stats (type/ave/delta) on step 55000 - 2 0.956992 5.64124e-06 - 2 104.52 0.000612733 ----------------- Step 55000 ----- CPU = 849.5099 (sec) ---------------- -TotEng = -3298.5300 KinEng = 658.6510 Temp = 305.1986 -PotEng = -3957.1810 E_bond = 0.7201 E_angle = 1.1381 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 665.0507 -E_coul = 25390.2468 E_long = -30014.3368 Press = -1336.4787 -Volume = 10998.1882 + 2 0.956981 7.54019e-06 + 2 104.52 0.000541853 +---------------- Step 55000 ----- CPU = 494.4815 (sec) ---------------- +TotEng = -3226.9836 KinEng = 679.1357 Temp = 314.6905 +PotEng = -3906.1193 E_bond = 0.1364 E_angle = 1.5606 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.5041 +E_coul = 25398.6117 E_long = -30014.9320 Press = -91.5855 +Volume = 10859.3567 SHAKE stats (type/ave/delta) on step 60000 - 2 0.957025 5.4847e-06 - 2 104.52 0.000403552 ----------------- Step 60000 ----- CPU = 914.6884 (sec) ---------------- -TotEng = -3274.3209 KinEng = 658.3266 Temp = 305.0483 -PotEng = -3932.6475 E_bond = 0.7751 E_angle = 1.3689 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.5760 -E_coul = 25321.3528 E_long = -30016.7203 Press = 540.8255 -Volume = 11028.9879 + 2 0.956953 1.07899e-05 + 2 104.52 0.000846309 +---------------- Step 60000 ----- CPU = 539.7802 (sec) ---------------- +TotEng = -3263.2200 KinEng = 651.4533 Temp = 301.8634 +PotEng = -3914.6733 E_bond = 0.8883 E_angle = 1.1068 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.4234 +E_coul = 25323.7044 E_long = -30012.7961 Press = 1112.3012 +Volume = 10762.6065 SHAKE stats (type/ave/delta) on step 65000 - 2 0.957026 5.18038e-06 - 2 104.52 0.000495793 ----------------- Step 65000 ----- CPU = 998.0532 (sec) ---------------- -TotEng = -3266.3139 KinEng = 631.0105 Temp = 292.3908 -PotEng = -3897.3244 E_bond = 0.5472 E_angle = 1.3569 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.2996 -E_coul = 25390.8957 E_long = -30012.4237 Press = -61.3356 -Volume = 10966.7588 + 2 0.95698 1.59768e-05 + 2 104.52 0.00139502 +---------------- Step 65000 ----- CPU = 585.8184 (sec) ---------------- +TotEng = -3284.8282 KinEng = 646.2554 Temp = 299.4548 +PotEng = -3931.0836 E_bond = 1.0870 E_angle = 0.9195 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6459 +E_coul = 25353.4976 E_long = -30016.2336 Press = 336.9164 +Volume = 10925.8742 SHAKE stats (type/ave/delta) on step 70000 - 2 0.956995 5.78501e-06 - 2 104.52 0.000504398 ----------------- Step 70000 ----- CPU = 1080.1238 (sec) ---------------- -TotEng = -3342.4977 KinEng = 620.4010 Temp = 287.4747 -PotEng = -3962.8986 E_bond = 0.5982 E_angle = 2.4495 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.8570 -E_coul = 25269.8705 E_long = -30015.6738 Press = 301.0020 -Volume = 11033.4572 + 2 0.956994 4.24662e-06 + 2 104.52 0.000438721 +---------------- Step 70000 ----- CPU = 632.4704 (sec) ---------------- +TotEng = -3313.6118 KinEng = 650.3754 Temp = 301.3639 +PotEng = -3963.9872 E_bond = 0.5020 E_angle = 1.6735 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.7061 +E_coul = 25284.9634 E_long = -30014.8321 Press = 138.0420 +Volume = 11046.0437 SHAKE stats (type/ave/delta) on step 75000 - 2 0.957004 8.22447e-06 - 2 104.52 0.000741426 ----------------- Step 75000 ----- CPU = 1153.7502 (sec) ---------------- -TotEng = -3305.9931 KinEng = 675.6825 Temp = 313.0905 -PotEng = -3981.6756 E_bond = 0.6641 E_angle = 0.4772 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6622 -E_coul = 25295.4725 E_long = -30014.9516 Press = -452.0500 -Volume = 11113.0935 + 2 0.956989 5.39164e-06 + 2 104.52 0.000408208 +---------------- Step 75000 ----- CPU = 678.2785 (sec) ---------------- +TotEng = -3340.8711 KinEng = 653.2971 Temp = 302.7177 +PotEng = -3994.1683 E_bond = 1.2441 E_angle = 0.3716 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.1339 +E_coul = 25290.7636 E_long = -30013.6814 Press = -270.4910 +Volume = 10889.1590 SHAKE stats (type/ave/delta) on step 80000 - 2 0.956981 4.85311e-06 - 2 104.52 0.000483126 ----------------- Step 80000 ----- CPU = 1230.5838 (sec) ---------------- -TotEng = -3331.0481 KinEng = 616.3410 Temp = 285.5934 -PotEng = -3947.3891 E_bond = 0.9999 E_angle = 1.8326 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.5582 -E_coul = 25319.5499 E_long = -30015.3297 Press = 93.6393 -Volume = 11033.7001 + 2 0.957022 7.10082e-06 + 2 104.52 0.00053061 +---------------- Step 80000 ----- CPU = 723.3811 (sec) ---------------- +TotEng = -3267.2734 KinEng = 645.5161 Temp = 299.1123 +PotEng = -3912.7895 E_bond = 0.4348 E_angle = 6.3750 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.3300 +E_coul = 25319.4515 E_long = -30016.3807 Press = 852.2084 +Volume = 11138.3340 SHAKE stats (type/ave/delta) on step 85000 - 2 0.957017 7.89047e-06 - 2 104.52 0.000580795 ----------------- Step 85000 ----- CPU = 1291.3123 (sec) ---------------- -TotEng = -3310.1033 KinEng = 647.6465 Temp = 300.0994 -PotEng = -3957.7498 E_bond = 0.6311 E_angle = 2.2949 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.6345 -E_coul = 25301.1866 E_long = -30015.4969 Press = -127.2443 -Volume = 11069.5559 + 2 0.956964 8.73398e-06 + 2 104.52 0.00066914 +---------------- Step 85000 ----- CPU = 768.3046 (sec) ---------------- +TotEng = -3291.6916 KinEng = 674.0680 Temp = 312.3423 +PotEng = -3965.7596 E_bond = 1.4345 E_angle = 2.5483 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4671 +E_coul = 25306.3265 E_long = -30017.5361 Press = 169.2136 +Volume = 11055.8969 SHAKE stats (type/ave/delta) on step 90000 - 2 0.956993 5.7513e-06 - 2 104.52 0.00052253 ----------------- Step 90000 ----- CPU = 1369.2522 (sec) ---------------- -TotEng = -3350.2753 KinEng = 663.0130 Temp = 307.2198 -PotEng = -4013.2884 E_bond = 0.2356 E_angle = 0.8536 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.9167 -E_coul = 25223.0324 E_long = -30016.3266 Press = 339.4928 -Volume = 11158.2683 + 2 0.957007 6.12156e-06 + 2 104.52 0.000458896 +---------------- Step 90000 ----- CPU = 813.7143 (sec) ---------------- +TotEng = -3315.7857 KinEng = 635.9351 Temp = 294.6727 +PotEng = -3951.7208 E_bond = 1.0817 E_angle = 1.1620 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.5503 +E_coul = 25287.1961 E_long = -30016.7110 Press = 822.5877 +Volume = 10920.8331 SHAKE stats (type/ave/delta) on step 95000 - 2 0.956958 7.06079e-06 - 2 104.52 0.000973341 ----------------- Step 95000 ----- CPU = 1433.8291 (sec) ---------------- -TotEng = -3321.8945 KinEng = 615.8760 Temp = 285.3780 -PotEng = -3937.7705 E_bond = 1.5522 E_angle = 2.8462 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.0593 -E_coul = 25336.3178 E_long = -30015.5460 Press = -258.8784 -Volume = 10902.9870 + 2 0.957042 6.45332e-06 + 2 104.52 0.000401069 +---------------- Step 95000 ----- CPU = 859.6340 (sec) ---------------- +TotEng = -3298.4141 KinEng = 661.4141 Temp = 306.4789 +PotEng = -3959.8282 E_bond = 0.4813 E_angle = 2.9507 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.4151 +E_coul = 25321.0902 E_long = -30014.7656 Press = -287.9687 +Volume = 11069.2530 SHAKE stats (type/ave/delta) on step 100000 - 2 0.956999 5.00731e-06 - 2 104.52 0.000439036 ----------------- Step 100000 ----- CPU = 1498.3364 (sec) ---------------- -TotEng = -3397.6983 KinEng = 640.7653 Temp = 296.9109 -PotEng = -4038.4637 E_bond = 0.9592 E_angle = 1.3999 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.8336 -E_coul = 25243.6826 E_long = -30017.3389 Press = -831.8069 -Volume = 10888.1185 + 2 0.956965 9.38718e-06 + 2 104.52 0.000766934 +---------------- Step 100000 ----- CPU = 904.9654 (sec) ---------------- +TotEng = -3342.7635 KinEng = 666.5964 Temp = 308.8802 +PotEng = -4009.3599 E_bond = 1.4377 E_angle = 0.5824 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3286 +E_coul = 25242.3884 E_long = -30015.0970 Press = -372.0969 +Volume = 11289.3009 SHAKE stats (type/ave/delta) on step 105000 - 2 0.956999 7.9367e-06 - 2 104.52 0.000821331 ----------------- Step 105000 ----- CPU = 1580.0145 (sec) ---------------- -TotEng = -3336.6535 KinEng = 617.5679 Temp = 286.1619 -PotEng = -3954.2214 E_bond = 0.0719 E_angle = 0.5254 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.1191 -E_coul = 25277.2085 E_long = -30016.1464 Press = 1008.2951 -Volume = 10833.9905 + 2 0.957008 5.94751e-06 + 2 104.52 0.000411838 +---------------- Step 105000 ----- CPU = 950.0283 (sec) ---------------- +TotEng = -3340.6622 KinEng = 614.0591 Temp = 284.5361 +PotEng = -3954.7214 E_bond = 1.8326 E_angle = 0.6057 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.8303 +E_coul = 25335.4797 E_long = -30015.4697 Press = 116.4367 +Volume = 10902.9277 SHAKE stats (type/ave/delta) on step 110000 - 2 0.956943 5.47027e-06 - 2 104.52 0.00047521 ----------------- Step 110000 ----- CPU = 1670.6522 (sec) ---------------- -TotEng = -3281.3290 KinEng = 638.8682 Temp = 296.0318 -PotEng = -3920.1973 E_bond = 0.8147 E_angle = 0.6841 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.9946 -E_coul = 25389.9722 E_long = -30016.6628 Press = -652.3608 -Volume = 11173.5243 + 2 0.957061 7.59926e-06 + 2 104.52 0.000811486 +---------------- Step 110000 ----- CPU = 995.8236 (sec) ---------------- +TotEng = -3257.7241 KinEng = 680.6541 Temp = 315.3941 +PotEng = -3938.3783 E_bond = 0.5393 E_angle = 5.0598 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3285 +E_coul = 25352.5416 E_long = -30015.8475 Press = -763.6801 +Volume = 11171.4467 SHAKE stats (type/ave/delta) on step 115000 - 2 0.956961 8.59553e-06 - 2 104.52 0.000806019 ----------------- Step 115000 ----- CPU = 1754.5437 (sec) ---------------- -TotEng = -3224.0854 KinEng = 695.7405 Temp = 322.3847 -PotEng = -3919.8259 E_bond = 0.4197 E_angle = 0.5386 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.1043 -E_coul = 25313.1092 E_long = -30015.9977 Press = 1393.5963 -Volume = 10934.0719 + 2 0.95704 6.3592e-06 + 2 104.52 0.000694746 +---------------- Step 115000 ----- CPU = 1041.3998 (sec) ---------------- +TotEng = -3276.4759 KinEng = 665.5797 Temp = 308.4091 +PotEng = -3942.0556 E_bond = 0.8086 E_angle = 1.4831 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.6631 +E_coul = 25298.7745 E_long = -30016.7849 Press = 1013.5590 +Volume = 10857.4169 SHAKE stats (type/ave/delta) on step 120000 - 2 0.956967 6.70203e-06 - 2 104.52 0.000567855 ----------------- Step 120000 ----- CPU = 1824.3043 (sec) ---------------- -TotEng = -3316.9156 KinEng = 648.3412 Temp = 300.4213 -PotEng = -3965.2568 E_bond = 0.0526 E_angle = 1.2481 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.6369 -E_coul = 25360.7931 E_long = -30010.9875 Press = -768.1160 -Volume = 10695.0559 + 2 0.95698 6.08897e-06 + 2 104.52 0.000422737 +---------------- Step 120000 ----- CPU = 1087.5531 (sec) ---------------- +TotEng = -3303.2025 KinEng = 645.4850 Temp = 299.0978 +PotEng = -3948.6874 E_bond = 0.1795 E_angle = 2.1007 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.1640 +E_coul = 25299.3256 E_long = -30017.4571 Press = 949.5711 +Volume = 10740.3035 SHAKE stats (type/ave/delta) on step 125000 - 2 0.957021 5.97786e-06 - 2 104.52 0.000414139 ----------------- Step 125000 ----- CPU = 1898.6106 (sec) ---------------- -TotEng = -3242.5404 KinEng = 649.1865 Temp = 300.8130 -PotEng = -3891.7269 E_bond = 1.0670 E_angle = 0.8268 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.2510 -E_coul = 25399.0014 E_long = -30013.8731 Press = 396.7536 -Volume = 10887.1652 + 2 0.957038 6.51494e-06 + 2 104.52 0.000582964 +---------------- Step 125000 ----- CPU = 1133.2641 (sec) ---------------- +TotEng = -3331.2153 KinEng = 631.2189 Temp = 292.4874 +PotEng = -3962.4341 E_bond = 0.7841 E_angle = 1.0869 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.8280 +E_coul = 25335.4109 E_long = -30015.5440 Press = -830.7134 +Volume = 11116.8887 SHAKE stats (type/ave/delta) on step 130000 - 2 0.956992 8.56877e-06 - 2 104.52 0.000631269 ----------------- Step 130000 ----- CPU = 1975.4311 (sec) ---------------- -TotEng = -3307.6150 KinEng = 634.9894 Temp = 294.2345 -PotEng = -3942.6043 E_bond = 0.6212 E_angle = 2.5193 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.2169 -E_coul = 25331.7586 E_long = -30017.7204 Press = -408.5897 -Volume = 11202.0924 + 2 0.956939 1.23522e-05 + 2 104.52 0.00125815 +---------------- Step 130000 ----- CPU = 1178.7630 (sec) ---------------- +TotEng = -3315.8868 KinEng = 650.1584 Temp = 301.2634 +PotEng = -3966.0452 E_bond = 0.5166 E_angle = 1.0407 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.3402 +E_coul = 25341.1379 E_long = -30016.0807 Press = -761.2865 +Volume = 11099.1210 SHAKE stats (type/ave/delta) on step 135000 - 2 0.956964 4.57455e-06 - 2 104.52 0.000408075 ----------------- Step 135000 ----- CPU = 2054.8929 (sec) ---------------- -TotEng = -3269.3047 KinEng = 642.7222 Temp = 297.8176 -PotEng = -3912.0268 E_bond = 0.5534 E_angle = 1.6332 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.1993 -E_coul = 25363.8169 E_long = -30016.2296 Press = -70.2104 -Volume = 11336.2364 + 2 0.956989 1.31572e-05 + 2 104.52 0.000977781 +---------------- Step 135000 ----- CPU = 1224.4417 (sec) ---------------- +TotEng = -3307.0121 KinEng = 643.2376 Temp = 298.0565 +PotEng = -3950.2497 E_bond = 1.3683 E_angle = 3.0936 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.8439 +E_coul = 25322.2316 E_long = -30015.7872 Press = 40.5525 +Volume = 10864.6021 SHAKE stats (type/ave/delta) on step 140000 - 2 0.957051 9.02553e-06 - 2 104.52 0.000697189 ----------------- Step 140000 ----- CPU = 2126.8742 (sec) ---------------- -TotEng = -3263.4626 KinEng = 688.6669 Temp = 319.1070 -PotEng = -3952.1295 E_bond = 1.5398 E_angle = 1.6210 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.4535 -E_coul = 25307.0330 E_long = -30016.7768 Press = 141.2366 -Volume = 11085.8594 + 2 0.957028 7.68127e-06 + 2 104.52 0.000607747 +---------------- Step 140000 ----- CPU = 1270.8468 (sec) ---------------- +TotEng = -3281.6244 KinEng = 654.8176 Temp = 303.4223 +PotEng = -3936.4421 E_bond = 0.9719 E_angle = 3.9385 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.9704 +E_coul = 25380.1609 E_long = -30012.4837 Press = -709.6530 +Volume = 10873.8309 SHAKE stats (type/ave/delta) on step 145000 - 2 0.956954 6.88183e-06 - 2 104.52 0.000685902 ----------------- Step 145000 ----- CPU = 2195.1390 (sec) ---------------- -TotEng = -3280.8508 KinEng = 639.3360 Temp = 296.2486 -PotEng = -3920.1868 E_bond = 0.7081 E_angle = 2.2973 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.1758 -E_coul = 25354.4356 E_long = -30014.8036 Press = -191.7837 -Volume = 11108.9704 + 2 0.957025 6.10008e-06 + 2 104.52 0.000444577 +---------------- Step 145000 ----- CPU = 1318.2900 (sec) ---------------- +TotEng = -3305.1316 KinEng = 655.6367 Temp = 303.8018 +PotEng = -3960.7683 E_bond = 3.1006 E_angle = 0.4912 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.1836 +E_coul = 25274.3291 E_long = -30016.8729 Press = 822.5288 +Volume = 10822.5940 SHAKE stats (type/ave/delta) on step 150000 - 2 0.957002 4.67899e-06 - 2 104.52 0.00042118 ----------------- Step 150000 ----- CPU = 2256.1890 (sec) ---------------- -TotEng = -3275.4412 KinEng = 677.8674 Temp = 314.1029 -PotEng = -3953.3086 E_bond = 0.2114 E_angle = 0.4426 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.8622 -E_coul = 25319.2621 E_long = -30015.0869 Press = -362.1008 -Volume = 11284.0338 + 2 0.957003 6.85766e-06 + 2 104.52 0.00049754 +---------------- Step 150000 ----- CPU = 1363.9895 (sec) ---------------- +TotEng = -3294.3601 KinEng = 642.3072 Temp = 297.6254 +PotEng = -3936.6673 E_bond = 0.8345 E_angle = 1.2302 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.7004 +E_coul = 25315.5607 E_long = -30014.9931 Press = 553.3168 +Volume = 10858.3368 SHAKE stats (type/ave/delta) on step 155000 - 2 0.957046 5.22804e-06 - 2 104.52 0.000395196 ----------------- Step 155000 ----- CPU = 2317.7027 (sec) ---------------- -TotEng = -3273.6898 KinEng = 660.6590 Temp = 306.1290 -PotEng = -3934.3488 E_bond = 0.2950 E_angle = 0.6537 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.7431 -E_coul = 25388.6834 E_long = -30015.7242 Press = -689.7240 -Volume = 10877.0833 + 2 0.957036 5.87066e-06 + 2 104.52 0.000405982 +---------------- Step 155000 ----- CPU = 1409.8782 (sec) ---------------- +TotEng = -3301.2440 KinEng = 648.9330 Temp = 300.6955 +PotEng = -3950.1770 E_bond = 1.3264 E_angle = 0.6304 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.2865 +E_coul = 25362.7914 E_long = -30015.2116 Press = -857.9612 +Volume = 11088.9302 SHAKE stats (type/ave/delta) on step 160000 - 2 0.957072 7.77346e-06 - 2 104.52 0.000642491 ----------------- Step 160000 ----- CPU = 2389.3668 (sec) ---------------- -TotEng = -3274.1236 KinEng = 642.6563 Temp = 297.7871 -PotEng = -3916.7799 E_bond = 0.6459 E_angle = 1.9400 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.4845 -E_coul = 25321.6168 E_long = -30014.4673 Press = 873.0771 -Volume = 11060.0769 + 2 0.956989 5.07642e-06 + 2 104.52 0.000358211 +---------------- Step 160000 ----- CPU = 1454.5890 (sec) ---------------- +TotEng = -3293.4468 KinEng = 668.5445 Temp = 309.7829 +PotEng = -3961.9912 E_bond = 2.3234 E_angle = 0.5317 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.4575 +E_coul = 25282.3943 E_long = -30015.6981 Press = 904.5284 +Volume = 10784.8916 SHAKE stats (type/ave/delta) on step 165000 - 2 0.957037 9.39305e-06 - 2 104.52 0.000708637 ----------------- Step 165000 ----- CPU = 2454.5662 (sec) ---------------- -TotEng = -3240.9177 KinEng = 706.9021 Temp = 327.5566 -PotEng = -3947.8198 E_bond = 1.7435 E_angle = 0.8139 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.7981 -E_coul = 25318.4965 E_long = -30014.6718 Press = 109.9957 -Volume = 11144.7235 + 2 0.956991 1.73638e-05 + 2 104.52 0.00102903 +---------------- Step 165000 ----- CPU = 1499.6550 (sec) ---------------- +TotEng = -3360.4248 KinEng = 617.8434 Temp = 286.2896 +PotEng = -3978.2682 E_bond = 1.7357 E_angle = 3.3793 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.3028 +E_coul = 25307.2090 E_long = -30013.8951 Press = -641.6704 +Volume = 10897.5820 SHAKE stats (type/ave/delta) on step 170000 - 2 0.957022 6.87614e-06 - 2 104.52 0.000885315 ----------------- Step 170000 ----- CPU = 2524.5297 (sec) ---------------- -TotEng = -3290.0646 KinEng = 633.6824 Temp = 293.6289 -PotEng = -3923.7470 E_bond = 1.8596 E_angle = 2.4457 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.4042 -E_coul = 25305.2794 E_long = -30012.7360 Press = 696.5535 -Volume = 11151.0804 + 2 0.956959 4.71829e-06 + 2 104.52 0.00041398 +---------------- Step 170000 ----- CPU = 1544.6391 (sec) ---------------- +TotEng = -3244.7800 KinEng = 647.1740 Temp = 299.8805 +PotEng = -3891.9540 E_bond = 2.0720 E_angle = 1.0380 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5599 +E_coul = 25375.0983 E_long = -30014.7222 Press = 174.8219 +Volume = 11092.6775 SHAKE stats (type/ave/delta) on step 175000 - 2 0.957058 6.18585e-06 - 2 104.52 0.000557742 ----------------- Step 175000 ----- CPU = 2595.7939 (sec) ---------------- -TotEng = -3271.5534 KinEng = 660.0099 Temp = 305.8283 -PotEng = -3931.5634 E_bond = 0.4716 E_angle = 0.3489 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.2015 -E_coul = 25378.1910 E_long = -30013.7764 Press = -420.2527 -Volume = 10895.3335 + 2 0.956951 1.0174e-05 + 2 104.52 0.00112007 +---------------- Step 175000 ----- CPU = 1590.8344 (sec) ---------------- +TotEng = -3295.2851 KinEng = 671.8018 Temp = 311.2922 +PotEng = -3967.0869 E_bond = 1.3438 E_angle = 1.3403 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 860.0796 +E_coul = 25184.9837 E_long = -30014.8342 Press = 2961.1016 +Volume = 10459.6029 SHAKE stats (type/ave/delta) on step 180000 - 2 0.956956 6.29592e-06 - 2 104.52 0.000612941 ----------------- Step 180000 ----- CPU = 2663.6316 (sec) ---------------- -TotEng = -3338.3190 KinEng = 632.9366 Temp = 293.2833 -PotEng = -3971.2556 E_bond = 0.6177 E_angle = 1.7927 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.3905 -E_coul = 25324.4615 E_long = -30012.5180 Press = -726.8293 -Volume = 11002.4876 + 2 0.957007 1.78346e-05 + 2 104.52 0.00105557 +---------------- Step 180000 ----- CPU = 1637.6513 (sec) ---------------- +TotEng = -3290.2959 KinEng = 641.7186 Temp = 297.3526 +PotEng = -3932.0145 E_bond = 1.6862 E_angle = 0.4257 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1781 +E_coul = 25325.7679 E_long = -30012.0724 Press = -86.9227 +Volume = 11211.8392 SHAKE stats (type/ave/delta) on step 185000 - 2 0.956978 6.5616e-06 - 2 104.52 0.000427115 ----------------- Step 185000 ----- CPU = 2723.8119 (sec) ---------------- -TotEng = -3370.4577 KinEng = 629.3541 Temp = 291.6233 -PotEng = -3999.8118 E_bond = 1.0765 E_angle = 2.0607 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.3226 -E_coul = 25254.0184 E_long = -30017.2900 Press = -298.7896 -Volume = 11072.3289 + 2 0.957012 5.0665e-06 + 2 104.52 0.000437278 +---------------- Step 185000 ----- CPU = 1683.3048 (sec) ---------------- +TotEng = -3299.3554 KinEng = 654.9746 Temp = 303.4950 +PotEng = -3954.3300 E_bond = 1.2383 E_angle = 1.5683 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.5876 +E_coul = 25279.2440 E_long = -30014.9682 Press = 596.2667 +Volume = 10883.0565 SHAKE stats (type/ave/delta) on step 190000 - 2 0.956995 5.99987e-06 - 2 104.52 0.000507056 ----------------- Step 190000 ----- CPU = 2792.8821 (sec) ---------------- -TotEng = -3364.8044 KinEng = 652.7581 Temp = 302.4680 -PotEng = -4017.5626 E_bond = 1.0436 E_angle = 2.0782 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.8091 -E_coul = 25197.4735 E_long = -30014.9669 Press = 563.1201 -Volume = 10966.3321 + 2 0.957008 5.47574e-06 + 2 104.52 0.000473028 +---------------- Step 190000 ----- CPU = 1728.5069 (sec) ---------------- +TotEng = -3325.0188 KinEng = 647.9757 Temp = 300.2519 +PotEng = -3972.9945 E_bond = 1.9411 E_angle = 2.5958 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1854 +E_coul = 25311.3234 E_long = -30017.0401 Press = -633.3418 +Volume = 11035.6311 SHAKE stats (type/ave/delta) on step 195000 - 2 0.957003 5.28894e-06 - 2 104.52 0.00060661 ----------------- Step 195000 ----- CPU = 2857.6563 (sec) ---------------- -TotEng = -3217.6312 KinEng = 646.7089 Temp = 299.6650 -PotEng = -3864.3401 E_bond = 1.4135 E_angle = 0.9871 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.7579 -E_coul = 25456.6025 E_long = -30017.1012 Press = -253.5599 -Volume = 11115.2309 + 2 0.956986 1.03084e-05 + 2 104.52 0.000612563 +---------------- Step 195000 ----- CPU = 1776.1975 (sec) ---------------- +TotEng = -3291.1713 KinEng = 639.6091 Temp = 296.3751 +PotEng = -3930.7804 E_bond = 1.1636 E_angle = 2.1477 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5959 +E_coul = 25355.7297 E_long = -30014.4174 Press = -513.0286 +Volume = 11282.9563 SHAKE stats (type/ave/delta) on step 200000 - 2 0.957033 1.4179e-05 - 2 104.52 0.000920161 ----------------- Step 200000 ----- CPU = 2917.5133 (sec) ---------------- -TotEng = -3270.5039 KinEng = 691.4684 Temp = 320.4051 -PotEng = -3961.9723 E_bond = 1.2439 E_angle = 2.2673 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.0505 -E_coul = 25281.7123 E_long = -30013.2463 Press = 767.8040 -Volume = 10967.1359 + 2 0.956971 8.17414e-06 + 2 104.52 0.00049289 +---------------- Step 200000 ----- CPU = 1822.1755 (sec) ---------------- +TotEng = -3333.2677 KinEng = 627.0054 Temp = 290.5349 +PotEng = -3960.2730 E_bond = 0.7624 E_angle = 1.3168 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2251 +E_coul = 25292.6043 E_long = -30014.1816 Press = 678.5686 +Volume = 10841.0172 SHAKE stats (type/ave/delta) on step 205000 - 2 0.956967 6.27125e-06 - 2 104.52 0.000543825 ----------------- Step 205000 ----- CPU = 2978.4620 (sec) ---------------- -TotEng = -3302.5601 KinEng = 640.9382 Temp = 296.9910 -PotEng = -3943.4983 E_bond = 0.6053 E_angle = 1.1087 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.0011 -E_coul = 25395.5264 E_long = -30015.7398 Press = -1357.1210 -Volume = 10995.0909 + 2 0.957035 4.24442e-06 + 2 104.52 0.000401991 +---------------- Step 205000 ----- CPU = 1868.6795 (sec) ---------------- +TotEng = -3316.7762 KinEng = 653.2097 Temp = 302.6772 +PotEng = -3969.9859 E_bond = 2.2602 E_angle = 2.3062 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6257 +E_coul = 25310.1275 E_long = -30014.3055 Press = -377.6501 +Volume = 11129.5781 SHAKE stats (type/ave/delta) on step 210000 - 2 0.956967 9.28403e-06 - 2 104.52 0.000882636 ----------------- Step 210000 ----- CPU = 3040.4216 (sec) ---------------- -TotEng = -3253.5648 KinEng = 658.8648 Temp = 305.2976 -PotEng = -3912.4296 E_bond = 1.0048 E_angle = 0.6403 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.4823 -E_coul = 25368.7511 E_long = -30012.3081 Press = 277.3786 -Volume = 10847.8266 + 2 0.956995 7.06412e-06 + 2 104.52 0.000626791 +---------------- Step 210000 ----- CPU = 1914.3501 (sec) ---------------- +TotEng = -3250.5762 KinEng = 644.3912 Temp = 298.5910 +PotEng = -3894.9674 E_bond = 1.1268 E_angle = 1.9973 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.0845 +E_coul = 25433.9891 E_long = -30015.1651 Press = -579.9123 +Volume = 10942.4951 SHAKE stats (type/ave/delta) on step 215000 - 2 0.957018 5.63764e-06 - 2 104.52 0.000487962 ----------------- Step 215000 ----- CPU = 3102.1704 (sec) ---------------- -TotEng = -3289.3155 KinEng = 645.4583 Temp = 299.0855 -PotEng = -3934.7738 E_bond = 2.1342 E_angle = 0.8110 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.8071 -E_coul = 25360.9122 E_long = -30017.4383 Press = -239.2558 -Volume = 11060.6927 + 2 0.956974 1.02558e-05 + 2 104.52 0.000955065 +---------------- Step 215000 ----- CPU = 1959.6864 (sec) ---------------- +TotEng = -3251.6480 KinEng = 648.0439 Temp = 300.2836 +PotEng = -3899.6919 E_bond = 1.4544 E_angle = 0.4459 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.5207 +E_coul = 25401.8998 E_long = -30013.0127 Press = -42.4642 +Volume = 11075.1329 SHAKE stats (type/ave/delta) on step 220000 - 2 0.957041 5.8291e-06 - 2 104.52 0.000463574 ----------------- Step 220000 ----- CPU = 3163.7620 (sec) ---------------- -TotEng = -3275.8222 KinEng = 644.5770 Temp = 298.6771 -PotEng = -3920.3992 E_bond = 0.5141 E_angle = 3.1031 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9122 -E_coul = 25370.4841 E_long = -30016.4128 Press = 335.5977 -Volume = 10760.8669 + 2 0.956985 9.3097e-06 + 2 104.52 0.000626811 +---------------- Step 220000 ----- CPU = 2005.4818 (sec) ---------------- +TotEng = -3276.6555 KinEng = 678.8949 Temp = 314.5790 +PotEng = -3955.5504 E_bond = 2.8313 E_angle = 1.9101 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.7684 +E_coul = 25322.0522 E_long = -30015.1123 Press = 184.6773 +Volume = 10944.5081 SHAKE stats (type/ave/delta) on step 225000 - 2 0.956943 5.32861e-06 - 2 104.52 0.000480196 ----------------- Step 225000 ----- CPU = 3208.8865 (sec) ---------------- -TotEng = -3339.0471 KinEng = 635.3300 Temp = 294.3923 -PotEng = -3974.3771 E_bond = 0.1846 E_angle = 1.7936 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.5164 -E_coul = 25248.9523 E_long = -30014.8240 Press = 558.8024 -Volume = 11210.5319 + 2 0.957004 7.87066e-06 + 2 104.52 0.000578292 +---------------- Step 225000 ----- CPU = 2051.6483 (sec) ---------------- +TotEng = -3234.6686 KinEng = 648.5920 Temp = 300.5375 +PotEng = -3883.2605 E_bond = 0.9187 E_angle = 2.3833 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.5012 +E_coul = 25434.5578 E_long = -30014.6215 Press = -461.0571 +Volume = 11046.4199 SHAKE stats (type/ave/delta) on step 230000 - 2 0.957022 6.6644e-06 - 2 104.52 0.00087269 ----------------- Step 230000 ----- CPU = 3282.4002 (sec) ---------------- -TotEng = -3240.3862 KinEng = 694.9577 Temp = 322.0220 -PotEng = -3935.3439 E_bond = 1.6330 E_angle = 1.2526 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.2876 -E_coul = 25371.4097 E_long = -30015.9267 Press = -791.4230 -Volume = 11266.7003 + 2 0.956994 5.00169e-06 + 2 104.52 0.000485511 +---------------- Step 230000 ----- CPU = 2096.3337 (sec) ---------------- +TotEng = -3373.7802 KinEng = 622.2320 Temp = 288.3231 +PotEng = -3996.0122 E_bond = 1.5056 E_angle = 2.9749 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.0959 +E_coul = 25266.1826 E_long = -30014.7712 Press = -501.5000 +Volume = 11131.5919 SHAKE stats (type/ave/delta) on step 235000 - 2 0.956971 4.31952e-06 - 2 104.52 0.000421146 ----------------- Step 235000 ----- CPU = 3358.5588 (sec) ---------------- -TotEng = -3297.4691 KinEng = 667.9650 Temp = 309.5144 -PotEng = -3965.4341 E_bond = 1.8768 E_angle = 0.5879 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2904 -E_coul = 25308.8764 E_long = -30015.0656 Press = -30.9187 -Volume = 10815.0289 + 2 0.957 5.24554e-06 + 2 104.52 0.00042579 +---------------- Step 235000 ----- CPU = 2142.0998 (sec) ---------------- +TotEng = -3337.5913 KinEng = 625.9916 Temp = 290.0652 +PotEng = -3963.5829 E_bond = 0.3875 E_angle = 1.5871 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.7738 +E_coul = 25328.5989 E_long = -30015.9301 Press = -767.4166 +Volume = 11053.1226 SHAKE stats (type/ave/delta) on step 240000 - 2 0.956983 5.17368e-06 - 2 104.52 0.000430129 ----------------- Step 240000 ----- CPU = 3440.1745 (sec) ---------------- -TotEng = -3262.7583 KinEng = 661.3562 Temp = 306.4521 -PotEng = -3924.1145 E_bond = 1.6850 E_angle = 1.1354 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.4676 -E_coul = 25327.8503 E_long = -30015.2528 Press = 599.9597 -Volume = 11141.3470 + 2 0.957062 8.67733e-06 + 2 104.52 0.000581563 +---------------- Step 240000 ----- CPU = 2186.8258 (sec) ---------------- +TotEng = -3266.6302 KinEng = 676.6519 Temp = 313.5396 +PotEng = -3943.2821 E_bond = 0.5961 E_angle = 2.2643 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.2505 +E_coul = 25329.5753 E_long = -30016.9683 Press = 423.0248 +Volume = 10820.6669 SHAKE stats (type/ave/delta) on step 245000 - 2 0.956943 5.84474e-06 - 2 104.52 0.000378563 ----------------- Step 245000 ----- CPU = 3504.6520 (sec) ---------------- -TotEng = -3277.6665 KinEng = 652.2179 Temp = 302.2177 -PotEng = -3929.8844 E_bond = 0.3798 E_angle = 2.7069 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.8738 -E_coul = 25295.5110 E_long = -30012.3560 Press = 587.2529 -Volume = 11231.3967 + 2 0.957005 5.70504e-06 + 2 104.52 0.000414264 +---------------- Step 245000 ----- CPU = 2231.6546 (sec) ---------------- +TotEng = -3353.3325 KinEng = 619.5937 Temp = 287.1006 +PotEng = -3972.9263 E_bond = 0.7347 E_angle = 1.2504 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6619 +E_coul = 25318.1791 E_long = -30017.7524 Press = -698.2671 +Volume = 11018.4597 SHAKE stats (type/ave/delta) on step 250000 - 2 0.956975 1.11466e-05 - 2 104.52 0.00117701 ----------------- Step 250000 ----- CPU = 3573.5067 (sec) ---------------- -TotEng = -3338.3479 KinEng = 650.3094 Temp = 301.3333 -PotEng = -3988.6574 E_bond = 2.7202 E_angle = 1.0418 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.4188 -E_coul = 25250.5236 E_long = -30016.3617 Press = 685.6577 -Volume = 10798.3586 -Loop time of 3573.51 on 8 procs for 250000 steps with 1085 atoms + 2 0.95702 6.77971e-06 + 2 104.52 0.000683484 +---------------- Step 250000 ----- CPU = 2277.6584 (sec) ---------------- +TotEng = -3247.1854 KinEng = 639.8384 Temp = 296.4814 +PotEng = -3887.0238 E_bond = 3.2728 E_angle = 3.1778 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.8617 +E_coul = 25399.2953 E_long = -30010.6313 Press = 498.2658 +Volume = 10904.7238 +Loop time of 2277.66 on 6 procs for 250000 steps with 1085 atoms -Pair time (%) = 2202.31 (61.6289) -Bond time (%) = 0.304596 (0.00852373) -Kspce time (%) = 979.424 (27.4079) -Neigh time (%) = 84.2278 (2.35701) -Comm time (%) = 98.7694 (2.76393) -Outpt time (%) = 0.00387332 (0.00010839) -Other time (%) = 208.462 (5.83354) +Pair time (%) = 1688.15 (74.1176) +Bond time (%) = 0.286714 (0.0125881) +Kspce time (%) = 263.054 (11.5493) +Neigh time (%) = 65.1812 (2.86176) +Comm time (%) = 93.7683 (4.11687) +Outpt time (%) = 0.00301067 (0.000132183) +Other time (%) = 167.218 (7.34167) -FFT time (% of Kspce) = 33.6279 (3.43344) -FFT Gflps 3d (1d only) = 4.07682 20.4767 +Nlocal: 180.833 ave 190 max 168 min +Histogram: 1 0 0 0 0 3 0 1 0 1 +Nghost: 5058.83 ave 5086 max 5042 min +Histogram: 1 1 1 1 1 0 0 0 0 1 +Neighs: 69242 ave 74003 max 66251 min +Histogram: 2 2 0 0 0 0 0 0 1 1 -Nlocal: 135.625 ave 141 max 125 min -Histogram: 1 0 0 0 0 2 2 0 0 3 -Nghost: 4364 ave 4414 max 4315 min -Histogram: 1 1 1 1 0 0 1 1 1 1 -Neighs: 52330.4 ave 57841 max 44678 min -Histogram: 1 0 0 1 2 0 1 0 1 2 - -Total # of neighbors = 418643 -Ave neighs/atom = 385.846 +Total # of neighbors = 415452 +Ave neighs/atom = 382.905 Ave special neighs/atom = 2.00922 -Neighbor list builds = 19842 -Dangerous builds = 2381 +Neighbor list builds = 19838 +Dangerous builds = 2399 reset_timestep 0 variable lambda equal ramp(1.0,0.0) -fix fADAPT all adapt 125000 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_lambda after yes +fix fADAPT all adapt/fep 125000 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_lambda after yes variable dlambda equal -0.05 @@ -597,4560 +600,4557 @@ dump_modify dCONF element C H O H run ${nsteps} run 2500000 PPPM initialization ... - G vector (1/distance) = 0.286101 + G vector (1/distance) = 0.285843 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.0143378 - estimated relative force accuracy = 4.31777e-05 + estimated absolute RMS force accuracy = 0.0144796 + estimated relative force accuracy = 4.36047e-05 using double precision FFTs - 3d grid and FFT values/proc = 2744 512 + 3d grid and FFT values/proc = 3696 675 FEP settings ... temperature = 300.000000 tail no lj/cut/tip4p/long/soft lambda 1-2 3-4 SHAKE stats (type/ave/delta) on step 0 - 2 0.956975 1.11466e-05 - 2 104.52 0.00117701 -Memory usage per processor = 7.75788 Mbytes + 2 0.95702 6.77971e-06 + 2 104.52 0.000683484 +Memory usage per processor = 7.22347 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -3337.9537 KinEng = 650.3094 Temp = 301.3333 -PotEng = -3988.2631 E_bond = 2.7202 E_angle = 1.0418 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.4188 -E_coul = 27013.6517 E_long = -31779.0956 Press = 695.2495 -Volume = 10798.3586 +TotEng = -3247.2102 KinEng = 639.8384 Temp = 296.4814 +PotEng = -3887.0486 E_bond = 3.2728 E_angle = 3.1778 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.8617 +E_coul = 27133.0899 E_long = -31744.4508 Press = 495.4427 +Volume = 10904.7238 SHAKE stats (type/ave/delta) on step 5000 - 2 0.956965 6.98498e-06 - 2 104.52 0.000529301 ----------------- Step 5000 ----- CPU = 73.1392 (sec) ---------------- -TotEng = -3336.5213 KinEng = 656.9233 Temp = 304.3980 -PotEng = -3993.4446 E_bond = 0.6171 E_angle = 5.3186 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.5285 -E_coul = 27060.4523 E_long = -31780.3612 Press = -699.3845 -Volume = 10877.1926 + 2 0.957006 5.3293e-06 + 2 104.52 0.00039328 +---------------- Step 5000 ----- CPU = 45.5096 (sec) ---------------- +TotEng = -3328.7892 KinEng = 646.1501 Temp = 299.4060 +PotEng = -3974.9392 E_bond = 1.0886 E_angle = 1.6626 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7802 +E_coul = 27003.3807 E_long = -31748.8513 Press = 573.3621 +Volume = 10840.7839 SHAKE stats (type/ave/delta) on step 10000 - 2 0.956996 4.36463e-06 - 2 104.52 0.000444725 ----------------- Step 10000 ----- CPU = 151.3500 (sec) ---------------- -TotEng = -3349.7608 KinEng = 603.3226 Temp = 279.5611 -PotEng = -3953.0833 E_bond = 0.7655 E_angle = 1.8994 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.6784 -E_coul = 27067.0311 E_long = -31778.4577 Press = 88.8875 -Volume = 11101.3236 + 2 0.956998 5.46421e-06 + 2 104.52 0.000480508 +---------------- Step 10000 ----- CPU = 90.4484 (sec) ---------------- +TotEng = -3272.8755 KinEng = 641.2280 Temp = 297.1253 +PotEng = -3914.1035 E_bond = 2.1268 E_angle = 1.6573 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.6168 +E_coul = 27157.1307 E_long = -31750.6350 Press = -990.4329 +Volume = 11054.5810 SHAKE stats (type/ave/delta) on step 15000 - 2 0.957021 6.64751e-06 - 2 104.52 0.000766451 ----------------- Step 15000 ----- CPU = 212.8640 (sec) ---------------- -TotEng = -3265.8394 KinEng = 674.5687 Temp = 312.5743 -PotEng = -3940.4081 E_bond = 1.8983 E_angle = 1.2353 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.0580 -E_coul = 27038.3781 E_long = -31777.9777 Press = 763.2917 -Volume = 11276.6859 + 2 0.957046 4.61567e-06 + 2 104.52 0.000379913 +---------------- Step 15000 ----- CPU = 136.1162 (sec) ---------------- +TotEng = -3294.2213 KinEng = 662.7668 Temp = 307.1057 +PotEng = -3956.9881 E_bond = 1.1292 E_angle = 0.6601 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.5853 +E_coul = 27020.2692 E_long = -31747.6317 Press = 460.5807 +Volume = 11072.5695 SHAKE stats (type/ave/delta) on step 20000 - 2 0.957016 4.83319e-06 - 2 104.52 0.000414033 ----------------- Step 20000 ----- CPU = 275.6254 (sec) ---------------- -TotEng = -3169.7146 KinEng = 686.9188 Temp = 318.2970 -PotEng = -3856.6334 E_bond = 3.2161 E_angle = 2.3953 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7368 -E_coul = 27201.0420 E_long = -31779.0236 Press = 354.3916 -Volume = 10864.6836 + 2 0.957017 1.17793e-05 + 2 104.52 0.00142293 +---------------- Step 20000 ----- CPU = 182.0035 (sec) ---------------- +TotEng = -3324.7221 KinEng = 627.9593 Temp = 290.9770 +PotEng = -3952.6813 E_bond = 1.9203 E_angle = 1.6782 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.8177 +E_coul = 27089.6518 E_long = -31751.7493 Press = -714.1644 +Volume = 10949.9409 SHAKE stats (type/ave/delta) on step 25000 - 2 0.957025 8.54252e-06 - 2 104.52 0.000715522 ----------------- Step 25000 ----- CPU = 334.2665 (sec) ---------------- -TotEng = -3334.9707 KinEng = 632.2315 Temp = 292.9566 -PotEng = -3967.2022 E_bond = 2.6586 E_angle = 1.0624 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.2585 -E_coul = 27038.7605 E_long = -31778.9423 Press = 460.6617 -Volume = 11039.9105 + 2 0.957015 1.08998e-05 + 2 104.52 0.00084596 +---------------- Step 25000 ----- CPU = 227.8742 (sec) ---------------- +TotEng = -3326.6643 KinEng = 624.1091 Temp = 289.1929 +PotEng = -3950.7734 E_bond = 0.4885 E_angle = 1.0690 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6619 +E_coul = 27040.9234 E_long = -31750.9162 Press = -72.0574 +Volume = 11118.6671 SHAKE stats (type/ave/delta) on step 30000 - 2 0.956976 7.97946e-06 - 2 104.52 0.000595965 ----------------- Step 30000 ----- CPU = 402.6630 (sec) ---------------- -TotEng = -3278.7509 KinEng = 629.6288 Temp = 291.7506 -PotEng = -3908.3798 E_bond = 0.4111 E_angle = 0.7535 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.0647 -E_coul = 27138.7341 E_long = -31776.3432 Press = -304.2212 -Volume = 11184.4790 + 2 0.957021 4.90626e-06 + 2 104.52 0.000473692 +---------------- Step 30000 ----- CPU = 276.5185 (sec) ---------------- +TotEng = -3294.0655 KinEng = 652.8037 Temp = 302.4891 +PotEng = -3946.8691 E_bond = 0.9685 E_angle = 0.5764 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1560 +E_coul = 27085.6421 E_long = -31750.2121 Press = -268.3681 +Volume = 10949.6104 SHAKE stats (type/ave/delta) on step 35000 - 2 0.956984 5.29773e-06 - 2 104.52 0.000434183 ----------------- Step 35000 ----- CPU = 497.0857 (sec) ---------------- -TotEng = -3332.7812 KinEng = 625.0424 Temp = 289.6254 -PotEng = -3957.8237 E_bond = 0.9576 E_angle = 0.6181 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.3813 -E_coul = 27117.5738 E_long = -31776.3544 Press = -1060.6095 -Volume = 11104.0913 + 2 0.956949 7.6714e-06 + 2 104.52 0.000720106 +---------------- Step 35000 ----- CPU = 325.0597 (sec) ---------------- +TotEng = -3269.4196 KinEng = 649.7184 Temp = 301.0595 +PotEng = -3919.1381 E_bond = 0.6630 E_angle = 1.3398 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.0998 +E_coul = 27098.1283 E_long = -31749.3690 Press = -186.1316 +Volume = 11080.6525 SHAKE stats (type/ave/delta) on step 40000 - 2 0.957023 5.52037e-06 - 2 104.52 0.000420901 ----------------- Step 40000 ----- CPU = 585.2758 (sec) ---------------- -TotEng = -3263.8175 KinEng = 678.2899 Temp = 314.2986 -PotEng = -3942.1074 E_bond = 1.5716 E_angle = 2.7509 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.2851 -E_coul = 27127.9547 E_long = -31778.6697 Press = -601.9213 -Volume = 10950.4861 + 2 0.957009 5.17228e-06 + 2 104.52 0.000421519 +---------------- Step 40000 ----- CPU = 372.6156 (sec) ---------------- +TotEng = -3309.5404 KinEng = 622.9128 Temp = 288.6386 +PotEng = -3932.4532 E_bond = 0.4226 E_angle = 1.1392 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.5519 +E_coul = 27096.1759 E_long = -31749.7428 Press = -258.8215 +Volume = 10955.3133 SHAKE stats (type/ave/delta) on step 45000 - 2 0.956965 7.13038e-06 - 2 104.52 0.000447165 ----------------- Step 45000 ----- CPU = 664.3955 (sec) ---------------- -TotEng = -3361.3655 KinEng = 675.4761 Temp = 312.9948 -PotEng = -4036.8416 E_bond = 0.8001 E_angle = 1.0857 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.2767 -E_coul = 26968.2388 E_long = -31780.2429 Press = -195.5652 -Volume = 11048.1255 + 2 0.957014 1.38139e-05 + 2 104.52 0.000841167 +---------------- Step 45000 ----- CPU = 420.6826 (sec) ---------------- +TotEng = -3276.4803 KinEng = 635.5688 Temp = 294.5030 +PotEng = -3912.0491 E_bond = 0.5522 E_angle = 1.4714 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.7084 +E_coul = 27097.9383 E_long = -31751.7195 Press = 375.7500 +Volume = 10983.9489 SHAKE stats (type/ave/delta) on step 50000 - 2 0.957038 1.02096e-05 - 2 104.52 0.0006356 ----------------- Step 50000 ----- CPU = 741.7851 (sec) ---------------- -TotEng = -3284.0238 KinEng = 666.4782 Temp = 308.8255 -PotEng = -3950.5021 E_bond = 1.7277 E_angle = 1.4830 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.4340 -E_coul = 27034.7585 E_long = -31774.9052 Press = 503.6324 -Volume = 11221.8204 + 2 0.957023 1.20422e-05 + 2 104.52 0.000735749 +---------------- Step 50000 ----- CPU = 469.0110 (sec) ---------------- +TotEng = -3285.7677 KinEng = 661.1836 Temp = 306.3721 +PotEng = -3946.9513 E_bond = 0.9480 E_angle = 0.7063 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.4610 +E_coul = 27097.6302 E_long = -31749.6968 Press = -621.4489 +Volume = 10944.8194 SHAKE stats (type/ave/delta) on step 55000 - 2 0.957012 7.16943e-06 - 2 104.52 0.00062796 ----------------- Step 55000 ----- CPU = 828.2088 (sec) ---------------- -TotEng = -3233.4742 KinEng = 668.3941 Temp = 309.7132 -PotEng = -3901.8683 E_bond = 0.7483 E_angle = 0.4622 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.6588 -E_coul = 27160.7509 E_long = -31778.4884 Press = -516.4684 -Volume = 11267.8644 + 2 0.957004 7.24893e-06 + 2 104.52 0.000724981 +---------------- Step 55000 ----- CPU = 517.4496 (sec) ---------------- +TotEng = -3339.8250 KinEng = 622.8481 Temp = 288.6086 +PotEng = -3962.6731 E_bond = 0.7279 E_angle = 1.2827 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.3027 +E_coul = 27033.0247 E_long = -31750.0111 Press = 19.5747 +Volume = 10929.8899 SHAKE stats (type/ave/delta) on step 60000 - 2 0.956997 5.16823e-06 - 2 104.52 0.000376285 ----------------- Step 60000 ----- CPU = 907.8266 (sec) ---------------- -TotEng = -3316.2588 KinEng = 674.5084 Temp = 312.5464 -PotEng = -3990.7672 E_bond = 2.5296 E_angle = 1.0825 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.8088 -E_coul = 26970.0626 E_long = -31780.2506 Press = 1303.8436 -Volume = 10845.3530 + 2 0.956968 4.5319e-06 + 2 104.52 0.000389803 +---------------- Step 60000 ----- CPU = 565.1397 (sec) ---------------- +TotEng = -3236.3699 KinEng = 654.3300 Temp = 303.1963 +PotEng = -3890.6999 E_bond = 0.4361 E_angle = 3.5401 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.7237 +E_coul = 27174.9538 E_long = -31750.3536 Press = -1003.8314 +Volume = 11259.7929 SHAKE stats (type/ave/delta) on step 65000 - 2 0.957027 1.34142e-05 - 2 104.52 0.000731171 ----------------- Step 65000 ----- CPU = 976.5034 (sec) ---------------- -TotEng = -3363.7387 KinEng = 655.9597 Temp = 303.9515 -PotEng = -4019.6984 E_bond = 1.2200 E_angle = 1.5248 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.0426 -E_coul = 26938.6833 E_long = -31781.1692 Press = 1703.6959 -Volume = 10650.1157 + 2 0.957002 9.59054e-06 + 2 104.52 0.000652025 +---------------- Step 65000 ----- CPU = 613.7904 (sec) ---------------- +TotEng = -3358.4575 KinEng = 607.3797 Temp = 281.4410 +PotEng = -3965.8372 E_bond = 0.7000 E_angle = 1.3040 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 661.9887 +E_coul = 27120.4998 E_long = -31750.3296 Press = -1801.2342 +Volume = 10906.6887 SHAKE stats (type/ave/delta) on step 70000 - 2 0.956962 1.42382e-05 - 2 104.52 0.00125395 ----------------- Step 70000 ----- CPU = 1061.7630 (sec) ---------------- -TotEng = -3310.9349 KinEng = 663.7482 Temp = 307.5605 -PotEng = -3974.6831 E_bond = 1.5871 E_angle = 1.8497 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.6129 -E_coul = 27065.7337 E_long = -31776.4666 Press = -548.3948 -Volume = 11241.3001 + 2 0.956993 9.78417e-06 + 2 104.52 0.000905381 +---------------- Step 70000 ----- CPU = 662.2722 (sec) ---------------- +TotEng = -3312.1449 KinEng = 652.5030 Temp = 302.3498 +PotEng = -3964.6479 E_bond = 0.6436 E_angle = 2.0754 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.2935 +E_coul = 27095.9767 E_long = -31751.6371 Press = -874.7120 +Volume = 10907.3578 SHAKE stats (type/ave/delta) on step 75000 - 2 0.957004 5.3886e-06 - 2 104.52 0.000451205 ----------------- Step 75000 ----- CPU = 1140.2078 (sec) ---------------- -TotEng = -3301.0469 KinEng = 662.4069 Temp = 306.9389 -PotEng = -3963.4537 E_bond = 3.7691 E_angle = 2.2025 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.8736 -E_coul = 27046.8703 E_long = -31778.1693 Press = 505.8376 -Volume = 10773.8893 + 2 0.957073 1.50218e-05 + 2 104.52 0.00162806 +---------------- Step 75000 ----- CPU = 711.5298 (sec) ---------------- +TotEng = -3334.2267 KinEng = 638.6677 Temp = 295.9389 +PotEng = -3972.8945 E_bond = 1.0645 E_angle = 1.3235 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.2429 +E_coul = 27033.4360 E_long = -31749.9613 Press = -515.1539 +Volume = 11136.2031 SHAKE stats (type/ave/delta) on step 80000 - 2 0.956976 1.49503e-05 - 2 104.52 0.00132792 ----------------- Step 80000 ----- CPU = 1211.3134 (sec) ---------------- -TotEng = -3375.8621 KinEng = 634.1720 Temp = 293.8558 -PotEng = -4010.0342 E_bond = 1.1636 E_angle = 1.7795 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 843.0085 -E_coul = 26919.6283 E_long = -31775.6141 Press = 1244.6207 -Volume = 11111.5329 + 2 0.957003 7.45755e-06 + 2 104.52 0.000691201 +---------------- Step 80000 ----- CPU = 759.9303 (sec) ---------------- +TotEng = -3335.7725 KinEng = 626.7367 Temp = 290.4104 +PotEng = -3962.5092 E_bond = 2.8685 E_angle = 0.6226 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.1029 +E_coul = 27051.2021 E_long = -31750.3053 Press = -601.8767 +Volume = 11101.0980 SHAKE stats (type/ave/delta) on step 85000 - 2 0.956915 8.38315e-06 - 2 104.52 0.000653673 ----------------- Step 85000 ----- CPU = 1283.4180 (sec) ---------------- -TotEng = -3348.3615 KinEng = 628.4660 Temp = 291.2118 -PotEng = -3976.8275 E_bond = 1.1759 E_angle = 3.6027 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.3453 -E_coul = 27049.9958 E_long = -31777.9473 Press = 31.6261 -Volume = 10901.2369 + 2 0.957029 1.10238e-05 + 2 104.52 0.000749527 +---------------- Step 85000 ----- CPU = 808.6125 (sec) ---------------- +TotEng = -3330.0000 KinEng = 658.0720 Temp = 304.9303 +PotEng = -3988.0720 E_bond = 0.6360 E_angle = 1.8798 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.9703 +E_coul = 26968.1900 E_long = -31750.7482 Press = 1099.8620 +Volume = 10755.7144 SHAKE stats (type/ave/delta) on step 90000 - 2 0.957008 5.72333e-06 - 2 104.52 0.000421375 ----------------- Step 90000 ----- CPU = 1373.2051 (sec) ---------------- -TotEng = -3272.6812 KinEng = 656.0762 Temp = 304.0055 -PotEng = -3928.7574 E_bond = 1.8287 E_angle = 1.5591 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.8403 -E_coul = 27125.7008 E_long = -31780.6863 Press = -383.6320 -Volume = 11059.2297 + 2 0.95697 1.43365e-05 + 2 104.52 0.00170274 +---------------- Step 90000 ----- CPU = 858.3064 (sec) ---------------- +TotEng = -3290.7353 KinEng = 663.7198 Temp = 307.5473 +PotEng = -3954.4552 E_bond = 1.0773 E_angle = 0.9626 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1640 +E_coul = 27019.8799 E_long = -31747.5389 Press = 368.1956 +Volume = 11022.6419 SHAKE stats (type/ave/delta) on step 95000 - 2 0.956993 5.73108e-06 - 2 104.52 0.000518529 ----------------- Step 95000 ----- CPU = 1443.8933 (sec) ---------------- -TotEng = -3326.4601 KinEng = 620.6036 Temp = 287.5686 -PotEng = -3947.0637 E_bond = 1.4900 E_angle = 2.3703 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.4136 -E_coul = 27039.2627 E_long = -31777.6002 Press = 1109.9812 -Volume = 10872.3639 + 2 0.957065 5.92725e-06 + 2 104.52 0.000480869 +---------------- Step 95000 ----- CPU = 905.7862 (sec) ---------------- +TotEng = -3340.7689 KinEng = 665.1563 Temp = 308.2129 +PotEng = -4005.9252 E_bond = 1.7026 E_angle = 2.2508 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.0961 +E_coul = 26936.3642 E_long = -31749.3389 Press = 310.9459 +Volume = 11195.5041 SHAKE stats (type/ave/delta) on step 100000 - 2 0.956998 9.11948e-06 - 2 104.52 0.000683837 ----------------- Step 100000 ----- CPU = 1507.7062 (sec) ---------------- -TotEng = -3358.2167 KinEng = 642.2974 Temp = 297.6208 -PotEng = -4000.5141 E_bond = 1.4444 E_angle = 1.4765 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.0161 -E_coul = 27048.0570 E_long = -31777.5080 Press = -1508.3431 -Volume = 11391.9787 + 2 0.956972 1.18928e-05 + 2 104.52 0.000908584 +---------------- Step 100000 ----- CPU = 952.2954 (sec) ---------------- +TotEng = -3290.4582 KinEng = 648.3201 Temp = 300.4115 +PotEng = -3938.7783 E_bond = 1.9880 E_angle = 2.5035 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.5188 +E_coul = 27054.5048 E_long = -31747.2934 Press = 349.6091 +Volume = 10848.1692 SHAKE stats (type/ave/delta) on step 105000 - 2 0.956999 9.29175e-06 - 2 104.52 0.000867619 ----------------- Step 105000 ----- CPU = 1589.9105 (sec) ---------------- -TotEng = -3309.5663 KinEng = 646.6538 Temp = 299.6394 -PotEng = -3956.2201 E_bond = 0.9672 E_angle = 0.8028 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.7633 -E_coul = 27089.2569 E_long = -31779.0104 Press = -101.7826 -Volume = 11028.4978 + 2 0.957001 4.46887e-06 + 2 104.52 0.000464883 +---------------- Step 105000 ----- CPU = 1000.2281 (sec) ---------------- +TotEng = -3261.0482 KinEng = 645.6134 Temp = 299.1573 +PotEng = -3906.6616 E_bond = 1.4367 E_angle = 2.4828 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.6452 +E_coul = 27115.5333 E_long = -31745.7595 Press = 60.0830 +Volume = 10908.8270 SHAKE stats (type/ave/delta) on step 110000 - 2 0.957006 1.07211e-05 - 2 104.52 0.00142448 ----------------- Step 110000 ----- CPU = 1677.8877 (sec) ---------------- -TotEng = -3340.8469 KinEng = 630.9418 Temp = 292.3590 -PotEng = -3971.7887 E_bond = 0.5789 E_angle = 1.3072 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.1550 -E_coul = 27091.8206 E_long = -31778.6503 Press = -971.5806 -Volume = 11184.9947 + 2 0.957008 5.08991e-06 + 2 104.52 0.000400631 +---------------- Step 110000 ----- CPU = 1048.7722 (sec) ---------------- +TotEng = -3290.5446 KinEng = 655.2759 Temp = 303.6346 +PotEng = -3945.8205 E_bond = 0.7073 E_angle = 3.2320 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.2193 +E_coul = 27079.4973 E_long = -31747.4764 Press = -348.9313 +Volume = 10927.3663 SHAKE stats (type/ave/delta) on step 115000 - 2 0.956991 7.02641e-06 - 2 104.52 0.000474313 ----------------- Step 115000 ----- CPU = 1763.5571 (sec) ---------------- -TotEng = -3280.6533 KinEng = 643.0810 Temp = 297.9839 -PotEng = -3923.7342 E_bond = 0.3492 E_angle = 0.8558 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 669.9915 -E_coul = 27179.9927 E_long = -31774.9234 Press = -1467.5282 -Volume = 11221.2055 + 2 0.957073 1.31114e-05 + 2 104.52 0.000994278 +---------------- Step 115000 ----- CPU = 1096.1060 (sec) ---------------- +TotEng = -3247.8019 KinEng = 645.3595 Temp = 299.0397 +PotEng = -3893.1614 E_bond = 1.0227 E_angle = 1.8394 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.3768 +E_coul = 27135.9720 E_long = -31748.3723 Press = -139.1882 +Volume = 10988.9364 SHAKE stats (type/ave/delta) on step 120000 - 2 0.957027 6.30151e-06 - 2 104.52 0.000424609 ----------------- Step 120000 ----- CPU = 1837.9086 (sec) ---------------- -TotEng = -3313.2472 KinEng = 651.0976 Temp = 301.6986 -PotEng = -3964.3448 E_bond = 1.1595 E_angle = 0.6421 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.4368 -E_coul = 27025.8271 E_long = -31778.4103 Press = 1673.1194 -Volume = 10494.4202 + 2 0.956963 1.22407e-05 + 2 104.52 0.00101767 +---------------- Step 120000 ----- CPU = 1142.7385 (sec) ---------------- +TotEng = -3326.2075 KinEng = 667.8754 Temp = 309.4729 +PotEng = -3994.0829 E_bond = 0.9796 E_angle = 0.4938 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.0574 +E_coul = 26979.1482 E_long = -31750.7620 Press = 867.0909 +Volume = 10691.9496 SHAKE stats (type/ave/delta) on step 125000 - 2 0.957 9.26862e-06 - 2 104.52 0.000634436 ----------------- Step 125000 ----- CPU = 1900.3724 (sec) ---------------- -TotEng = -3321.6671 KinEng = 633.5751 Temp = 293.5792 -PotEng = -3955.2423 E_bond = 1.7341 E_angle = 0.4570 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0885 -E_coul = 27073.4097 E_long = -31775.9316 Press = 338.5107 -Volume = 10718.2939 + 2 0.956969 8.48042e-06 + 2 104.52 0.000652829 +---------------- Step 125000 ----- CPU = 1189.8122 (sec) ---------------- +TotEng = -3369.6461 KinEng = 607.1935 Temp = 281.3547 +PotEng = -3976.8396 E_bond = 1.7253 E_angle = 1.3966 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.5606 +E_coul = 26979.1901 E_long = -31749.7123 Press = 784.3956 +Volume = 11023.8388 SHAKE stats (type/ave/delta) on step 130000 - 2 0.956994 8.46441e-06 - 2 104.52 0.000621598 ----------------- Step 130000 ----- CPU = 1974.7487 (sec) ---------------- -TotEng = -3282.3169 KinEng = 624.2235 Temp = 289.2459 -PotEng = -3906.5404 E_bond = 2.3580 E_angle = 2.3100 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.9716 -E_coul = 27139.7115 E_long = -31777.8915 Press = -153.9913 -Volume = 10989.9594 + 2 0.957029 6.86644e-06 + 2 104.52 0.000546896 +---------------- Step 130000 ----- CPU = 1235.5860 (sec) ---------------- +TotEng = -3346.1426 KinEng = 625.7103 Temp = 289.9349 +PotEng = -3971.8529 E_bond = 2.4196 E_angle = 0.7407 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.9254 +E_coul = 26960.4332 E_long = -31747.3718 Press = 851.4283 +Volume = 11158.2507 SHAKE stats (type/ave/delta) on step 135000 - 2 0.956971 1.13657e-05 - 2 104.52 0.000871779 ----------------- Step 135000 ----- CPU = 2055.2522 (sec) ---------------- -TotEng = -3276.9074 KinEng = 626.6651 Temp = 290.3773 -PotEng = -3903.5725 E_bond = 1.2901 E_angle = 0.6463 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.2912 -E_coul = 27172.4782 E_long = -31777.2783 Press = -738.2159 -Volume = 11108.1678 + 2 0.956942 4.56997e-06 + 2 104.52 0.000484739 +---------------- Step 135000 ----- CPU = 1281.3454 (sec) ---------------- +TotEng = -3234.1378 KinEng = 663.7213 Temp = 307.5480 +PotEng = -3897.8591 E_bond = 2.0042 E_angle = 1.0686 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.7954 +E_coul = 27137.0489 E_long = -31749.7761 Press = -195.4821 +Volume = 10964.9293 SHAKE stats (type/ave/delta) on step 140000 - 2 0.957021 5.10233e-06 - 2 104.52 0.000534843 ----------------- Step 140000 ----- CPU = 2127.8539 (sec) ---------------- -TotEng = -3296.3499 KinEng = 630.9612 Temp = 292.3680 -PotEng = -3927.3111 E_bond = 0.1721 E_angle = 1.5105 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.4608 -E_coul = 27117.8650 E_long = -31779.3196 Press = -197.0275 -Volume = 11068.7279 + 2 0.957003 4.30005e-06 + 2 104.52 0.000441202 +---------------- Step 140000 ----- CPU = 1328.8301 (sec) ---------------- +TotEng = -3277.0723 KinEng = 658.5756 Temp = 305.1636 +PotEng = -3935.6480 E_bond = 1.2870 E_angle = 1.4595 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.9399 +E_coul = 27099.3142 E_long = -31749.6487 Press = -335.4152 +Volume = 10970.6644 SHAKE stats (type/ave/delta) on step 145000 - 2 0.956992 4.34711e-06 - 2 104.52 0.000394536 ----------------- Step 145000 ----- CPU = 2204.2270 (sec) ---------------- -TotEng = -3318.5071 KinEng = 629.6410 Temp = 291.7562 -PotEng = -3948.1481 E_bond = 1.0244 E_angle = 3.8895 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.4693 -E_coul = 27082.3390 E_long = -31775.8704 Press = 155.9728 -Volume = 10851.0244 + 2 0.95702 5.30404e-06 + 2 104.52 0.000343794 +---------------- Step 145000 ----- CPU = 1374.7816 (sec) ---------------- +TotEng = -3222.4427 KinEng = 686.1301 Temp = 317.9315 +PotEng = -3908.5728 E_bond = 1.6011 E_angle = 1.2112 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.5763 +E_coul = 27146.1309 E_long = -31749.0922 Press = -580.1974 +Volume = 11099.5163 SHAKE stats (type/ave/delta) on step 150000 - 2 0.957021 6.0292e-06 - 2 104.52 0.000412099 ----------------- Step 150000 ----- CPU = 2282.6902 (sec) ---------------- -TotEng = -3289.2274 KinEng = 629.8078 Temp = 291.8335 -PotEng = -3919.0351 E_bond = 1.2491 E_angle = 0.9053 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.0389 -E_coul = 27117.7834 E_long = -31780.0118 Press = 451.0219 -Volume = 10807.0112 + 2 0.956995 1.10593e-05 + 2 104.52 0.001621 +---------------- Step 150000 ----- CPU = 1421.1044 (sec) ---------------- +TotEng = -3338.3437 KinEng = 622.0886 Temp = 288.2567 +PotEng = -3960.4323 E_bond = 0.9418 E_angle = 1.1907 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3046 +E_coul = 27052.3009 E_long = -31751.1703 Press = -243.5676 +Volume = 11029.6355 SHAKE stats (type/ave/delta) on step 155000 - 2 0.956993 5.04248e-06 - 2 104.52 0.0004489 ----------------- Step 155000 ----- CPU = 2365.3020 (sec) ---------------- -TotEng = -3310.5772 KinEng = 618.4461 Temp = 286.5689 -PotEng = -3929.0233 E_bond = 1.4700 E_angle = 2.0103 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.2005 -E_coul = 27118.5732 E_long = -31777.2773 Press = 78.9586 -Volume = 10932.1444 + 2 0.956935 6.66765e-06 + 2 104.52 0.000992935 +---------------- Step 155000 ----- CPU = 1469.3086 (sec) ---------------- +TotEng = -3327.5144 KinEng = 628.3036 Temp = 291.1365 +PotEng = -3955.8179 E_bond = 1.1414 E_angle = 1.0733 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.3621 +E_coul = 27032.5428 E_long = -31747.9375 Press = -25.4005 +Volume = 11021.1240 SHAKE stats (type/ave/delta) on step 160000 - 2 0.957004 7.39613e-06 - 2 104.52 0.000622821 ----------------- Step 160000 ----- CPU = 2441.0210 (sec) ---------------- -TotEng = -3274.5917 KinEng = 651.7353 Temp = 301.9940 -PotEng = -3926.3270 E_bond = 1.2092 E_angle = 3.6131 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.4078 -E_coul = 27149.1888 E_long = -31775.7458 Press = -587.5089 -Volume = 10863.9019 + 2 0.956993 7.36367e-06 + 2 104.52 0.000778261 +---------------- Step 160000 ----- CPU = 1518.0855 (sec) ---------------- +TotEng = -3230.2194 KinEng = 660.0671 Temp = 305.8548 +PotEng = -3890.2866 E_bond = 1.0473 E_angle = 1.7241 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.6471 +E_coul = 27115.4422 E_long = -31747.1473 Press = 369.1288 +Volume = 11095.2683 SHAKE stats (type/ave/delta) on step 165000 - 2 0.957015 9.10498e-06 - 2 104.52 0.000564035 ----------------- Step 165000 ----- CPU = 2530.0571 (sec) ---------------- -TotEng = -3328.7984 KinEng = 648.0246 Temp = 300.2746 -PotEng = -3976.8230 E_bond = 1.0606 E_angle = 1.7342 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.4126 -E_coul = 27069.5192 E_long = -31778.5496 Press = -497.8285 -Volume = 10914.0062 + 2 0.957046 4.8178e-06 + 2 104.52 0.000470275 +---------------- Step 165000 ----- CPU = 1567.2691 (sec) ---------------- +TotEng = -3347.1770 KinEng = 606.1281 Temp = 280.8611 +PotEng = -3953.3051 E_bond = 1.2118 E_angle = 0.8073 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.2242 +E_coul = 27083.2335 E_long = -31751.7818 Press = -1137.7944 +Volume = 11262.4202 SHAKE stats (type/ave/delta) on step 170000 - 2 0.957 7.73857e-06 - 2 104.52 0.000746281 ----------------- Step 170000 ----- CPU = 2604.0490 (sec) ---------------- -TotEng = -3308.6797 KinEng = 671.3421 Temp = 311.0792 -PotEng = -3980.0218 E_bond = 1.2329 E_angle = 1.9912 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.7802 -E_coul = 27002.1855 E_long = -31779.2115 Press = 1282.3814 -Volume = 10822.1742 + 2 0.956992 5.46091e-06 + 2 104.52 0.000395393 +---------------- Step 170000 ----- CPU = 1616.4030 (sec) ---------------- +TotEng = -3325.7139 KinEng = 624.8087 Temp = 289.5171 +PotEng = -3950.5226 E_bond = 0.7709 E_angle = 1.0498 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.5154 +E_coul = 27043.4095 E_long = -31748.2682 Press = 109.4759 +Volume = 11041.9061 SHAKE stats (type/ave/delta) on step 175000 - 2 0.957036 8.5072e-06 - 2 104.52 0.000658481 ----------------- Step 175000 ----- CPU = 2674.5935 (sec) ---------------- -TotEng = -3303.8512 KinEng = 640.6664 Temp = 296.8651 -PotEng = -3944.5176 E_bond = 1.7132 E_angle = 0.8167 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.2133 -E_coul = 27056.6978 E_long = -31774.9586 Press = 555.3890 -Volume = 11129.7013 + 2 0.956958 4.96276e-06 + 2 104.52 0.000459165 +---------------- Step 175000 ----- CPU = 1664.3671 (sec) ---------------- +TotEng = -3291.1527 KinEng = 657.5078 Temp = 304.6688 +PotEng = -3948.6605 E_bond = 0.9916 E_angle = 3.6192 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.3226 +E_coul = 26994.3911 E_long = -31746.9851 Press = 932.0161 +Volume = 11100.7241 SHAKE stats (type/ave/delta) on step 180000 - 2 0.956994 5.67508e-06 - 2 104.52 0.000398668 ----------------- Step 180000 ----- CPU = 2751.0244 (sec) ---------------- -TotEng = -3262.4866 KinEng = 632.1709 Temp = 292.9285 -PotEng = -3894.6575 E_bond = 0.0655 E_angle = 3.0162 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 653.7022 -E_coul = 27227.4693 E_long = -31778.9107 Press = -1241.4979 -Volume = 11029.2982 + 2 0.957024 7.4436e-06 + 2 104.52 0.000775609 +---------------- Step 180000 ----- CPU = 1712.8459 (sec) ---------------- +TotEng = -3272.3691 KinEng = 654.0577 Temp = 303.0702 +PotEng = -3926.4268 E_bond = 0.3313 E_angle = 0.7128 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3180 +E_coul = 27056.7865 E_long = -31750.5753 Press = 679.3884 +Volume = 11084.5732 SHAKE stats (type/ave/delta) on step 185000 - 2 0.956973 6.57939e-06 - 2 104.52 0.000408868 ----------------- Step 185000 ----- CPU = 2839.1636 (sec) ---------------- -TotEng = -3288.7192 KinEng = 638.4306 Temp = 295.8291 -PotEng = -3927.1498 E_bond = 2.2300 E_angle = 0.7476 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.8090 -E_coul = 27127.5699 E_long = -31775.5062 Press = -177.2939 -Volume = 10938.9780 + 2 0.956997 5.20189e-06 + 2 104.52 0.000449568 +---------------- Step 185000 ----- CPU = 1761.0884 (sec) ---------------- +TotEng = -3322.2657 KinEng = 627.6668 Temp = 290.8414 +PotEng = -3949.9325 E_bond = 1.9822 E_angle = 0.3252 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7149 +E_coul = 27079.7376 E_long = -31747.6924 Press = -667.0362 +Volume = 11043.3960 SHAKE stats (type/ave/delta) on step 190000 - 2 0.956944 4.74207e-06 - 2 104.52 0.00040891 ----------------- Step 190000 ----- CPU = 2912.8056 (sec) ---------------- -TotEng = -3334.3372 KinEng = 628.4565 Temp = 291.2074 -PotEng = -3962.7936 E_bond = 0.5621 E_angle = 1.1255 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.6836 -E_coul = 27065.1819 E_long = -31779.3467 Press = 521.4309 -Volume = 10689.1740 + 2 0.957022 6.24639e-06 + 2 104.52 0.000420586 +---------------- Step 190000 ----- CPU = 1809.3339 (sec) ---------------- +TotEng = -3275.7210 KinEng = 666.9271 Temp = 309.0334 +PotEng = -3942.6481 E_bond = 0.2902 E_angle = 0.4664 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.4867 +E_coul = 27071.7353 E_long = -31750.6267 Press = -370.8971 +Volume = 11117.6373 SHAKE stats (type/ave/delta) on step 195000 - 2 0.957026 4.3433e-06 - 2 104.52 0.000470543 ----------------- Step 195000 ----- CPU = 2973.2979 (sec) ---------------- -TotEng = -3307.4365 KinEng = 625.0810 Temp = 289.6433 -PotEng = -3932.5176 E_bond = 2.0283 E_angle = 1.3287 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.0601 -E_coul = 27145.2022 E_long = -31779.1368 Press = -275.8122 -Volume = 10817.0336 + 2 0.957018 5.36032e-06 + 2 104.52 0.000518591 +---------------- Step 195000 ----- CPU = 1857.3217 (sec) ---------------- +TotEng = -3353.7421 KinEng = 626.3395 Temp = 290.2264 +PotEng = -3980.0815 E_bond = 0.4161 E_angle = 0.4946 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.3556 +E_coul = 27023.5625 E_long = -31747.9102 Press = -169.4176 +Volume = 10886.3999 SHAKE stats (type/ave/delta) on step 200000 - 2 0.957036 1.15123e-05 - 2 104.52 0.00102103 ----------------- Step 200000 ----- CPU = 3044.3857 (sec) ---------------- -TotEng = -3321.1517 KinEng = 648.6323 Temp = 300.5562 -PotEng = -3969.7840 E_bond = 1.7381 E_angle = 0.9823 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 676.9580 -E_coul = 27128.8519 E_long = -31778.3142 Press = -1591.5285 -Volume = 11089.7410 + 2 0.957014 6.28349e-06 + 2 104.52 0.000535107 +---------------- Step 200000 ----- CPU = 1904.9512 (sec) ---------------- +TotEng = -3345.2895 KinEng = 612.1480 Temp = 283.6505 +PotEng = -3957.4374 E_bond = 0.3691 E_angle = 1.0967 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.6137 +E_coul = 27049.3334 E_long = -31749.8503 Press = -70.4500 +Volume = 10987.3856 SHAKE stats (type/ave/delta) on step 205000 - 2 0.957026 5.24956e-06 - 2 104.52 0.000488277 ----------------- Step 205000 ----- CPU = 3121.0393 (sec) ---------------- -TotEng = -3310.1411 KinEng = 629.0218 Temp = 291.4693 -PotEng = -3939.1629 E_bond = 1.4015 E_angle = 3.2011 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 662.0817 -E_coul = 27172.3879 E_long = -31778.2351 Press = -1393.6375 -Volume = 10799.1217 + 2 0.957007 4.79586e-06 + 2 104.52 0.000485412 +---------------- Step 205000 ----- CPU = 1952.0817 (sec) ---------------- +TotEng = -3292.5795 KinEng = 647.8945 Temp = 300.2143 +PotEng = -3940.4740 E_bond = 1.7038 E_angle = 2.4070 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.5687 +E_coul = 27060.5998 E_long = -31750.7533 Press = -600.3070 +Volume = 11320.2093 SHAKE stats (type/ave/delta) on step 210000 - 2 0.957023 5.74103e-06 - 2 104.52 0.000374062 ----------------- Step 210000 ----- CPU = 3214.8370 (sec) ---------------- -TotEng = -3337.3915 KinEng = 639.0020 Temp = 296.0938 -PotEng = -3976.3935 E_bond = 0.1498 E_angle = 1.1464 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.7369 -E_coul = 27093.6148 E_long = -31777.0414 Press = -855.0149 -Volume = 11087.1092 + 2 0.95693 5.60052e-06 + 2 104.52 0.00041251 +---------------- Step 210000 ----- CPU = 1998.5632 (sec) ---------------- +TotEng = -3320.0188 KinEng = 628.7497 Temp = 291.3432 +PotEng = -3948.7685 E_bond = 0.5943 E_angle = 2.0010 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.5023 +E_coul = 27083.1230 E_long = -31751.9890 Press = -485.7910 +Volume = 10967.5934 SHAKE stats (type/ave/delta) on step 215000 - 2 0.956989 4.35962e-06 - 2 104.52 0.000419074 ----------------- Step 215000 ----- CPU = 3301.8111 (sec) ---------------- -TotEng = -3271.8181 KinEng = 621.8746 Temp = 288.1575 -PotEng = -3893.6927 E_bond = 1.8219 E_angle = 1.0459 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.5475 -E_coul = 27120.8396 E_long = -31772.9477 Press = 633.7697 -Volume = 10997.1271 + 2 0.956989 1.26509e-05 + 2 104.52 0.000898602 +---------------- Step 215000 ----- CPU = 2044.6924 (sec) ---------------- +TotEng = -3266.4219 KinEng = 660.9972 Temp = 306.2857 +PotEng = -3927.4191 E_bond = 0.4672 E_angle = 1.0278 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.7423 +E_coul = 27086.1920 E_long = -31745.8484 Press = -264.2995 +Volume = 11238.7921 SHAKE stats (type/ave/delta) on step 220000 - 2 0.956985 6.55496e-06 - 2 104.52 0.000602394 ----------------- Step 220000 ----- CPU = 3377.6270 (sec) ---------------- -TotEng = -3340.0247 KinEng = 664.0196 Temp = 307.6862 -PotEng = -4004.0444 E_bond = 0.9961 E_angle = 0.4836 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.3874 -E_coul = 27062.2362 E_long = -31780.1477 Press = -546.4299 -Volume = 10819.3694 + 2 0.956891 7.35901e-06 + 2 104.52 0.000614334 +---------------- Step 220000 ----- CPU = 2092.0889 (sec) ---------------- +TotEng = -3265.6552 KinEng = 657.8149 Temp = 304.8112 +PotEng = -3923.4702 E_bond = 0.9198 E_angle = 0.7419 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.4101 +E_coul = 27108.5515 E_long = -31749.0935 Press = 62.6629 +Volume = 10969.5615 SHAKE stats (type/ave/delta) on step 225000 - 2 0.956982 4.76091e-06 - 2 104.52 0.000462941 ----------------- Step 225000 ----- CPU = 3461.9271 (sec) ---------------- -TotEng = -3280.6890 KinEng = 668.6159 Temp = 309.8160 -PotEng = -3949.3049 E_bond = 3.2057 E_angle = 1.1326 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.3254 -E_coul = 27066.1707 E_long = -31778.1394 Press = -49.0832 -Volume = 11144.5856 + 2 0.957012 9.19435e-06 + 2 104.52 0.000581163 +---------------- Step 225000 ----- CPU = 2140.3165 (sec) ---------------- +TotEng = -3310.6139 KinEng = 656.0693 Temp = 304.0023 +PotEng = -3966.6832 E_bond = 1.6220 E_angle = 0.8703 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.7102 +E_coul = 26979.6206 E_long = -31748.5063 Press = 576.4573 +Volume = 11127.3204 SHAKE stats (type/ave/delta) on step 230000 - 2 0.957031 5.83674e-06 - 2 104.52 0.000585099 ----------------- Step 230000 ----- CPU = 3534.7663 (sec) ---------------- -TotEng = -3238.3073 KinEng = 668.6727 Temp = 309.8423 -PotEng = -3906.9800 E_bond = 1.6233 E_angle = 1.4106 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.0904 -E_coul = 27172.7174 E_long = -31779.8217 Press = -366.3162 -Volume = 10801.5570 + 2 0.95704 7.77158e-06 + 2 104.52 0.000630951 +---------------- Step 230000 ----- CPU = 2188.4118 (sec) ---------------- +TotEng = -3383.7164 KinEng = 655.0778 Temp = 303.5429 +PotEng = -4038.7942 E_bond = 0.8227 E_angle = 0.9987 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 863.2931 +E_coul = 26846.1844 E_long = -31750.0931 Press = 1740.9036 +Volume = 10903.8076 SHAKE stats (type/ave/delta) on step 235000 - 2 0.957026 6.57737e-06 - 2 104.52 0.000496499 ----------------- Step 235000 ----- CPU = 3610.6379 (sec) ---------------- -TotEng = -3311.9773 KinEng = 655.0531 Temp = 303.5314 -PotEng = -3967.0305 E_bond = 2.0927 E_angle = 2.1295 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.7643 -E_coul = 27091.6559 E_long = -31777.6729 Press = -589.7935 -Volume = 10865.9825 + 2 0.957018 6.24246e-06 + 2 104.52 0.000403646 +---------------- Step 235000 ----- CPU = 2236.0129 (sec) ---------------- +TotEng = -3266.4215 KinEng = 685.0196 Temp = 317.4169 +PotEng = -3951.4411 E_bond = 0.9463 E_angle = 4.2776 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.9400 +E_coul = 26993.8657 E_long = -31747.4706 Press = 1273.1553 +Volume = 10968.4652 SHAKE stats (type/ave/delta) on step 240000 - 2 0.956956 4.89641e-06 - 2 104.52 0.000433122 ----------------- Step 240000 ----- CPU = 3692.8067 (sec) ---------------- -TotEng = -3293.9074 KinEng = 641.6488 Temp = 297.3203 -PotEng = -3935.5562 E_bond = 3.2366 E_angle = 0.9976 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.9231 -E_coul = 27098.6321 E_long = -31778.3456 Press = 553.6415 -Volume = 10645.2196 + 2 0.957024 4.56796e-06 + 2 104.52 0.000493475 +---------------- Step 240000 ----- CPU = 2284.3185 (sec) ---------------- +TotEng = -3279.6315 KinEng = 662.3536 Temp = 306.9142 +PotEng = -3941.9851 E_bond = 0.5754 E_angle = 2.1602 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.6550 +E_coul = 27099.5533 E_long = -31749.9290 Press = -636.6149 +Volume = 11028.5031 SHAKE stats (type/ave/delta) on step 245000 - 2 0.957033 5.8253e-06 - 2 104.52 0.000517397 ----------------- Step 245000 ----- CPU = 3773.9397 (sec) ---------------- -TotEng = -3307.9852 KinEng = 650.1304 Temp = 301.2504 -PotEng = -3958.1156 E_bond = 0.5834 E_angle = 1.0234 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3711 -E_coul = 27065.8731 E_long = -31780.9667 Press = 341.0393 -Volume = 10986.4850 + 2 0.95698 8.8357e-06 + 2 104.52 0.000620858 +---------------- Step 245000 ----- CPU = 2332.5433 (sec) ---------------- +TotEng = -3352.4158 KinEng = 633.2722 Temp = 293.4388 +PotEng = -3985.6880 E_bond = 1.0328 E_angle = 1.0634 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2770 +E_coul = 27005.9696 E_long = -31752.0307 Press = -27.3091 +Volume = 11078.1248 SHAKE stats (type/ave/delta) on step 250000 - 2 0.956999 8.49099e-06 - 2 104.52 0.000552124 ----------------- Step 250000 ----- CPU = 3858.5891 (sec) ---------------- -TotEng = -3304.5449 KinEng = 618.3970 Temp = 286.5461 -PotEng = -3922.9418 E_bond = 0.4544 E_angle = 5.8502 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.5402 -E_coul = 27123.9901 E_long = -31779.7768 Press = -171.0192 -Volume = 10954.9875 + 2 0.956981 7.45741e-06 + 2 104.52 0.000469078 +---------------- Step 250000 ----- CPU = 2380.7226 (sec) ---------------- +TotEng = -3292.1192 KinEng = 653.8512 Temp = 302.9745 +PotEng = -3945.9704 E_bond = 0.0910 E_angle = 1.9782 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.7833 +E_coul = 27044.3551 E_long = -31748.1782 Press = 517.3284 +Volume = 10927.5805 SHAKE stats (type/ave/delta) on step 255000 - 2 0.957002 6.75602e-06 - 2 104.52 0.000585213 ----------------- Step 255000 ----- CPU = 3914.9269 (sec) ---------------- -TotEng = -3296.2666 KinEng = 659.9322 Temp = 305.7922 -PotEng = -3956.1988 E_bond = 2.4342 E_angle = 1.6420 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.7474 -E_coul = 27029.8631 E_long = -31776.8854 Press = 1437.8163 -Volume = 10795.7235 + 2 0.956934 9.361e-06 + 2 104.52 0.00071429 +---------------- Step 255000 ----- CPU = 2426.8396 (sec) ---------------- +TotEng = -3334.9975 KinEng = 659.1450 Temp = 305.4275 +PotEng = -3994.1425 E_bond = 1.0075 E_angle = 1.0610 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1365 +E_coul = 27020.1084 E_long = -31751.4559 Press = -724.5508 +Volume = 11073.3493 SHAKE stats (type/ave/delta) on step 260000 - 2 0.956965 8.41523e-06 - 2 104.52 0.000904623 ----------------- Step 260000 ----- CPU = 3990.3201 (sec) ---------------- -TotEng = -3258.1276 KinEng = 661.1777 Temp = 306.3693 -PotEng = -3919.3053 E_bond = 3.2122 E_angle = 2.1096 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.4454 -E_coul = 27156.9574 E_long = -31778.0299 Press = -547.8153 -Volume = 11037.5898 + 2 0.956943 1.86214e-05 + 2 104.52 0.00190242 +---------------- Step 260000 ----- CPU = 2472.0105 (sec) ---------------- +TotEng = -3263.2816 KinEng = 641.6661 Temp = 297.3283 +PotEng = -3904.9477 E_bond = 2.7691 E_angle = 1.9615 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6586 +E_coul = 27123.6505 E_long = -31745.9873 Press = -424.6986 +Volume = 11036.8358 SHAKE stats (type/ave/delta) on step 265000 - 2 0.956952 7.52148e-06 - 2 104.52 0.000748684 ----------------- Step 265000 ----- CPU = 4071.3846 (sec) ---------------- -TotEng = -3299.9465 KinEng = 628.3289 Temp = 291.1482 -PotEng = -3928.2754 E_bond = 1.2522 E_angle = 2.8946 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.4468 -E_coul = 27121.6967 E_long = -31777.5657 Press = -571.6517 -Volume = 11141.1153 + 2 0.957024 6.72792e-06 + 2 104.52 0.000577036 +---------------- Step 265000 ----- CPU = 2517.5365 (sec) ---------------- +TotEng = -3252.3239 KinEng = 669.2865 Temp = 310.1267 +PotEng = -3921.6104 E_bond = 0.9275 E_angle = 1.0022 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7141 +E_coul = 27119.7593 E_long = -31750.0135 Press = -781.2370 +Volume = 11085.2690 SHAKE stats (type/ave/delta) on step 270000 - 2 0.957048 1.00755e-05 - 2 104.52 0.000526959 ----------------- Step 270000 ----- CPU = 4149.5857 (sec) ---------------- -TotEng = -3262.6359 KinEng = 636.8195 Temp = 295.0825 -PotEng = -3899.4554 E_bond = 1.0862 E_angle = 1.1997 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.2331 -E_coul = 27158.1070 E_long = -31779.0814 Press = -562.5216 -Volume = 11327.5511 + 2 0.957009 4.77745e-06 + 2 104.52 0.000462287 +---------------- Step 270000 ----- CPU = 2564.1481 (sec) ---------------- +TotEng = -3283.9143 KinEng = 620.5400 Temp = 287.5391 +PotEng = -3904.4543 E_bond = 2.0535 E_angle = 2.9443 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0589 +E_coul = 27120.4990 E_long = -31751.0100 Press = -255.6552 +Volume = 11027.6826 SHAKE stats (type/ave/delta) on step 275000 - 2 0.95696 1.16805e-05 - 2 104.52 0.000739475 ----------------- Step 275000 ----- CPU = 4226.0687 (sec) ---------------- -TotEng = -3291.3873 KinEng = 662.3902 Temp = 306.9312 -PotEng = -3953.7775 E_bond = 0.9961 E_angle = 1.2066 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.3859 -E_coul = 27078.5893 E_long = -31779.9555 Press = 352.3732 -Volume = 10792.2816 + 2 0.956961 4.62823e-06 + 2 104.52 0.000472888 +---------------- Step 275000 ----- CPU = 2610.0869 (sec) ---------------- +TotEng = -3330.9557 KinEng = 644.5017 Temp = 298.6422 +PotEng = -3975.4574 E_bond = 2.9454 E_angle = 3.7035 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.9219 +E_coul = 27005.4981 E_long = -31751.5263 Press = -143.6383 +Volume = 11039.7976 SHAKE stats (type/ave/delta) on step 280000 - 2 0.956961 5.6486e-06 - 2 104.52 0.000540972 ----------------- Step 280000 ----- CPU = 4297.4306 (sec) ---------------- -TotEng = -3275.5885 KinEng = 623.1436 Temp = 288.7456 -PotEng = -3898.7321 E_bond = 1.1250 E_angle = 1.6432 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4417 -E_coul = 27132.9711 E_long = -31775.9131 Press = 306.8240 -Volume = 11214.9646 + 2 0.957042 8.62034e-06 + 2 104.52 0.000751147 +---------------- Step 280000 ----- CPU = 2658.9442 (sec) ---------------- +TotEng = -3342.0853 KinEng = 643.1368 Temp = 298.0098 +PotEng = -3985.2221 E_bond = 2.1526 E_angle = 1.0425 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.2769 +E_coul = 26958.3312 E_long = -31750.0253 Press = 718.8800 +Volume = 11192.2348 SHAKE stats (type/ave/delta) on step 285000 - 2 0.95699 6.05575e-06 - 2 104.52 0.000492045 ----------------- Step 285000 ----- CPU = 4382.2287 (sec) ---------------- -TotEng = -3274.7715 KinEng = 659.0788 Temp = 305.3968 -PotEng = -3933.8503 E_bond = 0.9503 E_angle = 3.7535 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.6677 -E_coul = 27083.6608 E_long = -31777.8826 Press = 547.4028 -Volume = 10989.8568 + 2 0.956979 8.35483e-06 + 2 104.52 0.000501818 +---------------- Step 285000 ----- CPU = 2707.4203 (sec) ---------------- +TotEng = -3368.5605 KinEng = 610.5378 Temp = 282.9044 +PotEng = -3979.0984 E_bond = 1.1167 E_angle = 0.8412 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.9234 +E_coul = 26972.8575 E_long = -31749.8373 Press = 760.5359 +Volume = 10887.8174 SHAKE stats (type/ave/delta) on step 290000 - 2 0.957009 5.28424e-06 - 2 104.52 0.000522765 ----------------- Step 290000 ----- CPU = 4462.5198 (sec) ---------------- -TotEng = -3345.8999 KinEng = 619.1279 Temp = 286.8848 -PotEng = -3965.0279 E_bond = 2.1091 E_angle = 1.5646 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 819.6582 -E_coul = 26990.5124 E_long = -31778.8721 Press = 1128.9499 -Volume = 11063.2054 + 2 0.956978 5.9524e-06 + 2 104.52 0.000495056 +---------------- Step 290000 ----- CPU = 2755.8257 (sec) ---------------- +TotEng = -3305.0463 KinEng = 638.7748 Temp = 295.9885 +PotEng = -3943.8211 E_bond = 1.0270 E_angle = 0.9491 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4449 +E_coul = 27036.7917 E_long = -31748.0338 Press = 122.1167 +Volume = 11093.0372 SHAKE stats (type/ave/delta) on step 295000 - 2 0.95702 5.93563e-06 - 2 104.52 0.000427088 ----------------- Step 295000 ----- CPU = 4538.0450 (sec) ---------------- -TotEng = -3316.5656 KinEng = 675.4518 Temp = 312.9835 -PotEng = -3992.0174 E_bond = 1.1882 E_angle = 0.6654 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.8110 -E_coul = 27046.1235 E_long = -31777.8054 Press = -257.8939 -Volume = 10868.5763 + 2 0.95703 7.44122e-06 + 2 104.52 0.000436681 +---------------- Step 295000 ----- CPU = 2804.6385 (sec) ---------------- +TotEng = -3179.4777 KinEng = 705.4471 Temp = 326.8825 +PotEng = -3884.9249 E_bond = 2.6894 E_angle = 1.4273 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.2326 +E_coul = 27161.6732 E_long = -31748.9474 Press = -552.6314 +Volume = 11227.0467 SHAKE stats (type/ave/delta) on step 300000 - 2 0.956944 6.72328e-06 - 2 104.52 0.00058033 ----------------- Step 300000 ----- CPU = 4629.7422 (sec) ---------------- -TotEng = -3234.4627 KinEng = 659.9372 Temp = 305.7946 -PotEng = -3894.3999 E_bond = 0.5651 E_angle = 1.0218 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.9871 -E_coul = 27159.4622 E_long = -31776.4361 Press = 529.7735 -Volume = 10908.6223 + 2 0.956928 1.09209e-05 + 2 104.52 0.000801304 +---------------- Step 300000 ----- CPU = 2852.5451 (sec) ---------------- +TotEng = -3321.9317 KinEng = 671.0667 Temp = 310.9516 +PotEng = -3992.9984 E_bond = 0.4412 E_angle = 2.1751 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8605 +E_coul = 27004.5044 E_long = -31750.9796 Press = 163.3873 +Volume = 10735.6887 SHAKE stats (type/ave/delta) on step 305000 - 2 0.956954 5.44665e-06 - 2 104.52 0.00043537 ----------------- Step 305000 ----- CPU = 4716.2127 (sec) ---------------- -TotEng = -3280.6655 KinEng = 640.7478 Temp = 296.9028 -PotEng = -3921.4133 E_bond = 0.5375 E_angle = 0.8236 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.5556 -E_coul = 27089.7083 E_long = -31775.0383 Press = 541.4540 -Volume = 11043.8619 + 2 0.95697 9.19645e-06 + 2 104.52 0.000729526 +---------------- Step 305000 ----- CPU = 2901.1418 (sec) ---------------- +TotEng = -3274.3677 KinEng = 661.0894 Temp = 306.3285 +PotEng = -3935.4571 E_bond = 0.9514 E_angle = 2.2141 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.9085 +E_coul = 27127.6399 E_long = -31749.1710 Press = -995.4156 +Volume = 10923.0223 SHAKE stats (type/ave/delta) on step 310000 - 2 0.957082 1.34461e-05 - 2 104.52 0.000998449 ----------------- Step 310000 ----- CPU = 4788.4260 (sec) ---------------- -TotEng = -3284.3869 KinEng = 666.1087 Temp = 308.6542 -PotEng = -3950.4956 E_bond = 0.8207 E_angle = 0.6162 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.4676 -E_coul = 27038.2773 E_long = -31775.6773 Press = 1541.3210 -Volume = 10693.8169 + 2 0.957 8.11489e-06 + 2 104.52 0.000882888 +---------------- Step 310000 ----- CPU = 2948.7836 (sec) ---------------- +TotEng = -3261.6237 KinEng = 648.5459 Temp = 300.5162 +PotEng = -3910.1696 E_bond = 0.4482 E_angle = 3.0468 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.4580 +E_coul = 27098.1739 E_long = -31748.2965 Press = 584.2417 +Volume = 10895.4264 SHAKE stats (type/ave/delta) on step 315000 - 2 0.956987 1.15352e-05 - 2 104.52 0.000967514 ----------------- Step 315000 ----- CPU = 4845.1048 (sec) ---------------- -TotEng = -3234.8408 KinEng = 663.9252 Temp = 307.6425 -PotEng = -3898.7659 E_bond = 0.9507 E_angle = 1.9122 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.7521 -E_coul = 27177.4910 E_long = -31778.8720 Press = -357.1820 -Volume = 10888.9076 + 2 0.957031 8.61433e-06 + 2 104.52 0.000613011 +---------------- Step 315000 ----- CPU = 2996.7182 (sec) ---------------- +TotEng = -3274.2924 KinEng = 636.8310 Temp = 295.0879 +PotEng = -3911.1235 E_bond = 1.6545 E_angle = 1.6024 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.4381 +E_coul = 27035.8176 E_long = -31747.6359 Press = 1332.0208 +Volume = 11029.3418 SHAKE stats (type/ave/delta) on step 320000 - 2 0.956986 9.46509e-06 - 2 104.52 0.000916921 ----------------- Step 320000 ----- CPU = 4921.5481 (sec) ---------------- -TotEng = -3333.7848 KinEng = 653.0261 Temp = 302.5922 -PotEng = -3986.8109 E_bond = 0.8406 E_angle = 2.8732 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.6989 -E_coul = 27002.7377 E_long = -31778.9613 Press = 567.1521 -Volume = 10933.2968 + 2 0.956965 6.61774e-06 + 2 104.52 0.000389234 +---------------- Step 320000 ----- CPU = 3044.6858 (sec) ---------------- +TotEng = -3283.0436 KinEng = 655.7666 Temp = 303.8620 +PotEng = -3938.8102 E_bond = 0.7906 E_angle = 1.0132 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.9311 +E_coul = 27028.4820 E_long = -31750.0271 Press = 775.9268 +Volume = 10932.8224 SHAKE stats (type/ave/delta) on step 325000 - 2 0.957006 8.32475e-06 - 2 104.52 0.000671457 ----------------- Step 325000 ----- CPU = 4990.6391 (sec) ---------------- -TotEng = -3225.5204 KinEng = 637.5561 Temp = 295.4239 -PotEng = -3863.0765 E_bond = 0.8133 E_angle = 4.2233 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.1959 -E_coul = 27203.0077 E_long = -31777.3166 Press = -277.9378 -Volume = 11077.9679 + 2 0.957008 7.97058e-06 + 2 104.52 0.000634735 +---------------- Step 325000 ----- CPU = 3093.8064 (sec) ---------------- +TotEng = -3336.9447 KinEng = 616.5134 Temp = 285.6733 +PotEng = -3953.4580 E_bond = 1.3760 E_angle = 2.9968 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.5853 +E_coul = 27029.3635 E_long = -31747.7797 Press = 248.8050 +Volume = 11072.0321 SHAKE stats (type/ave/delta) on step 330000 - 2 0.956942 7.77322e-06 - 2 104.52 0.000851897 ----------------- Step 330000 ----- CPU = 5076.0264 (sec) ---------------- -TotEng = -3305.9149 KinEng = 628.2390 Temp = 291.1066 -PotEng = -3934.1540 E_bond = 1.1756 E_angle = 1.7566 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.3363 -E_coul = 27130.5552 E_long = -31774.9777 Press = -434.1245 -Volume = 11000.0648 + 2 0.957034 8.52382e-06 + 2 104.52 0.000656581 +---------------- Step 330000 ----- CPU = 3140.6271 (sec) ---------------- +TotEng = -3330.6853 KinEng = 636.0576 Temp = 294.7295 +PotEng = -3966.7429 E_bond = 0.5342 E_angle = 3.3002 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7484 +E_coul = 27045.0678 E_long = -31750.3934 Press = -300.7077 +Volume = 10948.2151 SHAKE stats (type/ave/delta) on step 335000 - 2 0.957096 1.24949e-05 - 2 104.52 0.000905612 ----------------- Step 335000 ----- CPU = 5154.5419 (sec) ---------------- -TotEng = -3324.4310 KinEng = 633.6189 Temp = 293.5995 -PotEng = -3958.0500 E_bond = 2.6224 E_angle = 2.7144 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1376 -E_coul = 27057.4907 E_long = -31777.0151 Press = -99.4009 -Volume = 10993.4670 + 2 0.957064 4.98434e-06 + 2 104.52 0.000387362 +---------------- Step 335000 ----- CPU = 3187.5662 (sec) ---------------- +TotEng = -3261.6421 KinEng = 656.6228 Temp = 304.2588 +PotEng = -3918.2649 E_bond = 1.4537 E_angle = 1.8371 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.9197 +E_coul = 27130.1701 E_long = -31747.6456 Press = -521.0231 +Volume = 11073.2272 SHAKE stats (type/ave/delta) on step 340000 - 2 0.956935 6.58406e-06 - 2 104.52 0.000620197 ----------------- Step 340000 ----- CPU = 5221.5308 (sec) ---------------- -TotEng = -3270.2319 KinEng = 672.6366 Temp = 311.6791 -PotEng = -3942.8685 E_bond = 3.2775 E_angle = 0.3223 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.7678 -E_coul = 27076.6689 E_long = -31776.9049 Press = 485.4100 -Volume = 10736.5310 + 2 0.956994 5.41777e-06 + 2 104.52 0.000497943 +---------------- Step 340000 ----- CPU = 3234.7046 (sec) ---------------- +TotEng = -3298.4111 KinEng = 617.3770 Temp = 286.0735 +PotEng = -3915.7882 E_bond = 0.2042 E_angle = 2.3615 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.8125 +E_coul = 27073.7001 E_long = -31749.8665 Press = 378.7470 +Volume = 11016.7251 SHAKE stats (type/ave/delta) on step 345000 - 2 0.957021 8.80746e-06 - 2 104.52 0.00104002 ----------------- Step 345000 ----- CPU = 5292.3117 (sec) ---------------- -TotEng = -3304.7277 KinEng = 632.8570 Temp = 293.2464 -PotEng = -3937.5847 E_bond = 0.8845 E_angle = 2.2131 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.4694 -E_coul = 27108.3418 E_long = -31776.4934 Press = -498.4768 -Volume = 11087.6670 + 2 0.957008 9.11994e-06 + 2 104.52 0.000624699 +---------------- Step 345000 ----- CPU = 3282.1319 (sec) ---------------- +TotEng = -3333.8249 KinEng = 621.1502 Temp = 287.8218 +PotEng = -3954.9751 E_bond = 0.5810 E_angle = 1.1151 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.8840 +E_coul = 27000.5272 E_long = -31749.0823 Press = 1228.1792 +Volume = 10711.7871 SHAKE stats (type/ave/delta) on step 350000 - 2 0.956975 1.49341e-05 - 2 104.52 0.00155132 ----------------- Step 350000 ----- CPU = 5351.5084 (sec) ---------------- -TotEng = -3252.9598 KinEng = 651.2898 Temp = 301.7876 -PotEng = -3904.2496 E_bond = 0.2830 E_angle = 2.2411 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.6415 -E_coul = 27150.1203 E_long = -31778.5355 Press = -301.3296 -Volume = 11031.9060 + 2 0.957005 7.34847e-06 + 2 104.52 0.000751973 +---------------- Step 350000 ----- CPU = 3329.3212 (sec) ---------------- +TotEng = -3292.6960 KinEng = 642.0544 Temp = 297.5082 +PotEng = -3934.7504 E_bond = 0.6312 E_angle = 0.8597 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.5802 +E_coul = 27108.1131 E_long = -31750.9345 Press = -582.0475 +Volume = 11054.8495 SHAKE stats (type/ave/delta) on step 355000 - 2 0.957043 6.97551e-06 - 2 104.52 0.000551739 ----------------- Step 355000 ----- CPU = 5433.6256 (sec) ---------------- -TotEng = -3323.8817 KinEng = 656.7101 Temp = 304.2992 -PotEng = -3980.5917 E_bond = 0.6401 E_angle = 1.3639 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.0001 -E_coul = 27012.0514 E_long = -31771.6472 Press = 347.9441 -Volume = 11103.0861 + 2 0.957 6.92278e-06 + 2 104.52 0.000616718 +---------------- Step 355000 ----- CPU = 3377.1709 (sec) ---------------- +TotEng = -3270.0417 KinEng = 637.5996 Temp = 295.4440 +PotEng = -3907.6413 E_bond = 1.0201 E_angle = 1.9555 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.0794 +E_coul = 27117.0813 E_long = -31750.7776 Press = 142.2478 +Volume = 10912.8212 SHAKE stats (type/ave/delta) on step 360000 - 2 0.956999 5.73653e-06 - 2 104.52 0.000472637 ----------------- Step 360000 ----- CPU = 5517.7378 (sec) ---------------- -TotEng = -3298.7539 KinEng = 623.0917 Temp = 288.7215 -PotEng = -3921.8456 E_bond = 1.8480 E_angle = 1.1701 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.1138 -E_coul = 27138.0532 E_long = -31775.0308 Press = -472.5739 -Volume = 11056.9060 + 2 0.957039 6.96565e-06 + 2 104.52 0.000591875 +---------------- Step 360000 ----- CPU = 3425.2886 (sec) ---------------- +TotEng = -3399.5568 KinEng = 618.1774 Temp = 286.4443 +PotEng = -4017.7342 E_bond = 1.5462 E_angle = 1.4477 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.9659 +E_coul = 26928.4846 E_long = -31751.1786 Press = 772.5393 +Volume = 10909.4803 SHAKE stats (type/ave/delta) on step 365000 - 2 0.956965 6.8884e-06 - 2 104.52 0.000406525 ----------------- Step 365000 ----- CPU = 5586.0018 (sec) ---------------- -TotEng = -3299.5458 KinEng = 676.4581 Temp = 313.4498 -PotEng = -3976.0039 E_bond = 0.7169 E_angle = 1.7561 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.5019 -E_coul = 27126.8336 E_long = -31775.8125 Press = -1604.2683 -Volume = 11010.7589 + 2 0.957009 4.56603e-06 + 2 104.52 0.000433312 +---------------- Step 365000 ----- CPU = 3473.5644 (sec) ---------------- +TotEng = -3287.5736 KinEng = 674.6592 Temp = 312.6163 +PotEng = -3962.2328 E_bond = 0.9587 E_angle = 2.6947 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.0727 +E_coul = 27073.4764 E_long = -31752.4353 Press = -508.2948 +Volume = 11132.4568 SHAKE stats (type/ave/delta) on step 370000 - 2 0.957039 9.77418e-06 - 2 104.52 0.000927748 ----------------- Step 370000 ----- CPU = 5662.1940 (sec) ---------------- -TotEng = -3290.6238 KinEng = 650.9492 Temp = 301.6298 -PotEng = -3941.5730 E_bond = 2.2448 E_angle = 0.5916 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.7837 -E_coul = 27100.0235 E_long = -31776.2165 Press = -257.6965 -Volume = 11148.4585 + 2 0.956932 6.08915e-06 + 2 104.52 0.000433611 +---------------- Step 370000 ----- CPU = 3521.9928 (sec) ---------------- +TotEng = -3327.8885 KinEng = 642.7068 Temp = 297.8105 +PotEng = -3970.5953 E_bond = 0.4921 E_angle = 1.2832 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.2375 +E_coul = 27056.6075 E_long = -31752.2156 Press = -100.4839 +Volume = 10883.9428 SHAKE stats (type/ave/delta) on step 375000 - 2 0.957032 1.18656e-05 - 2 104.52 0.00147394 ----------------- Step 375000 ----- CPU = 5730.2851 (sec) ---------------- -TotEng = -3287.3976 KinEng = 642.4792 Temp = 297.7050 -PotEng = -3929.8768 E_bond = 0.6808 E_angle = 0.7799 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7859 -E_coul = 27100.7824 E_long = -31779.9058 Press = 1008.9703 -Volume = 10605.6906 + 2 0.957039 7.89585e-06 + 2 104.52 0.000652752 +---------------- Step 375000 ----- CPU = 3569.9388 (sec) ---------------- +TotEng = -3263.1497 KinEng = 650.4043 Temp = 301.3773 +PotEng = -3913.5540 E_bond = 2.9221 E_angle = 2.1629 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.5396 +E_coul = 27112.7688 E_long = -31748.9474 Press = -190.5868 +Volume = 10966.1699 SHAKE stats (type/ave/delta) on step 380000 - 2 0.957014 6.4878e-06 - 2 104.52 0.000412084 ----------------- Step 380000 ----- CPU = 5802.4231 (sec) ---------------- -TotEng = -3267.2309 KinEng = 639.3373 Temp = 296.2492 -PotEng = -3906.5682 E_bond = 0.8655 E_angle = 1.1247 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 659.2436 -E_coul = 27207.1060 E_long = -31774.9080 Press = -1297.7557 -Volume = 11135.0281 + 2 0.95696 6.12165e-06 + 2 104.52 0.000394455 +---------------- Step 380000 ----- CPU = 3614.7898 (sec) ---------------- +TotEng = -3324.8790 KinEng = 616.4880 Temp = 285.6615 +PotEng = -3941.3671 E_bond = 2.6669 E_angle = 0.9145 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.8742 +E_coul = 27031.2859 E_long = -31750.1086 Press = 776.5821 +Volume = 10838.4121 SHAKE stats (type/ave/delta) on step 385000 - 2 0.957004 7.8918e-06 - 2 104.52 0.000448306 ----------------- Step 385000 ----- CPU = 5875.1480 (sec) ---------------- -TotEng = -3342.4279 KinEng = 639.3234 Temp = 296.2427 -PotEng = -3981.7513 E_bond = 0.9079 E_angle = 0.5454 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.0072 -E_coul = 27042.8863 E_long = -31777.0982 Press = 158.5110 -Volume = 10880.3724 + 2 0.957001 7.0625e-06 + 2 104.52 0.000861248 +---------------- Step 385000 ----- CPU = 3661.4492 (sec) ---------------- +TotEng = -3278.1163 KinEng = 661.6048 Temp = 306.5672 +PotEng = -3939.7210 E_bond = 1.2135 E_angle = 1.5764 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1629 +E_coul = 27052.7951 E_long = -31747.4690 Press = -169.6840 +Volume = 11386.3478 SHAKE stats (type/ave/delta) on step 390000 - 2 0.957002 5.60313e-06 - 2 104.52 0.00045441 ----------------- Step 390000 ----- CPU = 5939.9027 (sec) ---------------- -TotEng = -3297.2538 KinEng = 658.1826 Temp = 304.9815 -PotEng = -3955.4363 E_bond = 1.7862 E_angle = 0.6204 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.0891 -E_coul = 27053.4117 E_long = -31780.3437 Press = 478.0824 -Volume = 10897.7722 + 2 0.957002 1.0713e-05 + 2 104.52 0.000683249 +---------------- Step 390000 ----- CPU = 3708.8853 (sec) ---------------- +TotEng = -3267.7720 KinEng = 626.2092 Temp = 290.1660 +PotEng = -3893.9812 E_bond = 1.8657 E_angle = 2.7700 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.3409 +E_coul = 27091.4602 E_long = -31750.4181 Press = 880.6337 +Volume = 10851.7573 SHAKE stats (type/ave/delta) on step 395000 - 2 0.956964 5.38602e-06 - 2 104.52 0.000389974 ----------------- Step 395000 ----- CPU = 6006.9745 (sec) ---------------- -TotEng = -3299.4213 KinEng = 636.5573 Temp = 294.9610 -PotEng = -3935.9786 E_bond = 1.0849 E_angle = 2.0630 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.0349 -E_coul = 27057.9583 E_long = -31777.1197 Press = 953.3048 -Volume = 11083.2772 + 2 0.956974 8.09384e-06 + 2 104.52 0.00056612 +---------------- Step 395000 ----- CPU = 3753.9600 (sec) ---------------- +TotEng = -3263.9410 KinEng = 656.1233 Temp = 304.0273 +PotEng = -3920.0643 E_bond = 1.1398 E_angle = 2.4527 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.7487 +E_coul = 27068.6027 E_long = -31749.0082 Press = 607.4166 +Volume = 11006.0441 SHAKE stats (type/ave/delta) on step 400000 - 2 0.956968 1.3756e-05 - 2 104.52 0.00105644 ----------------- Step 400000 ----- CPU = 6086.7759 (sec) ---------------- -TotEng = -3328.1222 KinEng = 642.5729 Temp = 297.7485 -PotEng = -3970.6951 E_bond = 1.1306 E_angle = 2.4257 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3961 -E_coul = 27054.0420 E_long = -31778.6895 Press = -141.1436 -Volume = 11029.0790 + 2 0.956955 1.24119e-05 + 2 104.52 0.00105207 +---------------- Step 400000 ----- CPU = 3798.4266 (sec) ---------------- +TotEng = -3318.4945 KinEng = 646.2975 Temp = 299.4743 +PotEng = -3964.7920 E_bond = 0.3614 E_angle = 1.2428 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.7450 +E_coul = 27056.7740 E_long = -31750.9152 Press = -408.1886 +Volume = 10914.7556 SHAKE stats (type/ave/delta) on step 405000 - 2 0.957036 4.41944e-06 - 2 104.52 0.000411915 ----------------- Step 405000 ----- CPU = 6176.4948 (sec) ---------------- -TotEng = -3309.5069 KinEng = 655.4583 Temp = 303.7192 -PotEng = -3964.9652 E_bond = 1.9126 E_angle = 1.6508 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.2424 -E_coul = 27028.0955 E_long = -31776.8665 Press = 654.7238 -Volume = 10870.9835 + 2 0.957002 8.08105e-06 + 2 104.52 0.000768119 +---------------- Step 405000 ----- CPU = 3845.9456 (sec) ---------------- +TotEng = -3293.6700 KinEng = 665.4986 Temp = 308.3715 +PotEng = -3959.1686 E_bond = 1.0975 E_angle = 1.1811 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4164 +E_coul = 27043.5475 E_long = -31748.4110 Press = -528.5450 +Volume = 11224.4591 SHAKE stats (type/ave/delta) on step 410000 - 2 0.95702 5.05465e-06 - 2 104.52 0.000384355 ----------------- Step 410000 ----- CPU = 6262.1325 (sec) ---------------- -TotEng = -3330.4710 KinEng = 609.6754 Temp = 282.5048 -PotEng = -3940.1464 E_bond = 1.4519 E_angle = 0.9523 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7299 -E_coul = 27119.0999 E_long = -31778.3804 Press = -307.4749 -Volume = 10750.5161 + 2 0.957008 2.37257e-05 + 2 104.52 0.00199547 +---------------- Step 410000 ----- CPU = 3894.1988 (sec) ---------------- +TotEng = -3310.9998 KinEng = 679.6436 Temp = 314.9259 +PotEng = -3990.6434 E_bond = 0.6358 E_angle = 0.2885 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.8299 +E_coul = 27019.1440 E_long = -31750.5415 Press = -387.4516 +Volume = 11199.8948 SHAKE stats (type/ave/delta) on step 415000 - 2 0.95696 7.8491e-06 - 2 104.52 0.000592476 ----------------- Step 415000 ----- CPU = 6332.9806 (sec) ---------------- -TotEng = -3259.5621 KinEng = 640.9262 Temp = 296.9854 -PotEng = -3900.4883 E_bond = 1.4981 E_angle = 2.9739 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.4854 -E_coul = 27140.5188 E_long = -31773.9645 Press = -139.9210 -Volume = 10977.8754 + 2 0.957036 5.54224e-06 + 2 104.52 0.000653227 +---------------- Step 415000 ----- CPU = 3941.8006 (sec) ---------------- +TotEng = -3239.4325 KinEng = 664.4673 Temp = 307.8936 +PotEng = -3903.8998 E_bond = 0.7249 E_angle = 1.9993 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.5357 +E_coul = 27099.6052 E_long = -31747.7649 Press = 471.8889 +Volume = 10921.0991 SHAKE stats (type/ave/delta) on step 420000 - 2 0.957006 8.93189e-06 - 2 104.52 0.00102219 ----------------- Step 420000 ----- CPU = 6405.3834 (sec) ---------------- -TotEng = -3354.7080 KinEng = 629.2145 Temp = 291.5586 -PotEng = -3983.9225 E_bond = 2.9988 E_angle = 1.3220 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.0248 -E_coul = 27095.7894 E_long = -31776.0575 Press = -821.8874 -Volume = 10827.2374 + 2 0.957047 8.2591e-06 + 2 104.52 0.000611352 +---------------- Step 420000 ----- CPU = 3990.2871 (sec) ---------------- +TotEng = -3306.7445 KinEng = 640.1817 Temp = 296.6405 +PotEng = -3946.9262 E_bond = 0.2179 E_angle = 0.9053 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.0904 +E_coul = 27023.5488 E_long = -31747.6886 Press = 543.6484 +Volume = 11052.8836 SHAKE stats (type/ave/delta) on step 425000 - 2 0.956964 1.07748e-05 - 2 104.52 0.000771481 ----------------- Step 425000 ----- CPU = 6479.2565 (sec) ---------------- -TotEng = -3305.1659 KinEng = 639.8734 Temp = 296.4976 -PotEng = -3945.0394 E_bond = 0.8888 E_angle = 0.6315 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.2337 -E_coul = 27050.6042 E_long = -31779.3974 Press = 475.6336 -Volume = 11265.9311 + 2 0.956983 5.91051e-06 + 2 104.52 0.000438515 +---------------- Step 425000 ----- CPU = 4038.5855 (sec) ---------------- +TotEng = -3226.3218 KinEng = 655.7716 Temp = 303.8643 +PotEng = -3882.0934 E_bond = 0.6854 E_angle = 2.1388 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.4523 +E_coul = 27194.1972 E_long = -31746.5673 Press = -875.1454 +Volume = 11021.6694 SHAKE stats (type/ave/delta) on step 430000 - 2 0.957008 6.99081e-06 - 2 104.52 0.00049968 ----------------- Step 430000 ----- CPU = 6561.3263 (sec) ---------------- -TotEng = -3307.5318 KinEng = 670.5150 Temp = 310.6960 -PotEng = -3978.0468 E_bond = 0.3888 E_angle = 1.4966 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.2639 -E_coul = 27046.9136 E_long = -31779.1097 Press = -309.4728 -Volume = 11131.1802 + 2 0.957017 6.27754e-06 + 2 104.52 0.000846217 +---------------- Step 430000 ----- CPU = 4087.4529 (sec) ---------------- +TotEng = -3317.0833 KinEng = 662.5613 Temp = 307.0105 +PotEng = -3979.6446 E_bond = 1.0053 E_angle = 3.4421 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.2793 +E_coul = 27011.2955 E_long = -31751.6668 Press = -31.5796 +Volume = 11045.6413 SHAKE stats (type/ave/delta) on step 435000 - 2 0.957028 4.67068e-06 - 2 104.52 0.000489348 ----------------- Step 435000 ----- CPU = 6643.1135 (sec) ---------------- -TotEng = -3296.4406 KinEng = 650.8458 Temp = 301.5819 -PotEng = -3947.2864 E_bond = 0.7807 E_angle = 0.8427 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.3138 -E_coul = 27146.4731 E_long = -31777.6967 Press = -1304.9263 -Volume = 10957.6204 + 2 0.956958 6.67084e-06 + 2 104.52 0.000420311 +---------------- Step 435000 ----- CPU = 4139.2312 (sec) ---------------- +TotEng = -3194.9213 KinEng = 669.1359 Temp = 310.0569 +PotEng = -3864.0571 E_bond = 1.4634 E_angle = 1.0099 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.0665 +E_coul = 27183.4780 E_long = -31750.0750 Press = 136.4888 +Volume = 11064.3028 SHAKE stats (type/ave/delta) on step 440000 - 2 0.957039 5.45828e-06 - 2 104.52 0.000409151 ----------------- Step 440000 ----- CPU = 6732.6422 (sec) ---------------- -TotEng = -3269.5811 KinEng = 677.6870 Temp = 314.0193 -PotEng = -3947.2681 E_bond = 1.2682 E_angle = 1.6130 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.1019 -E_coul = 27045.5418 E_long = -31775.7931 Press = 1214.3677 -Volume = 10783.7296 + 2 0.956941 6.82295e-06 + 2 104.52 0.0006663 +---------------- Step 440000 ----- CPU = 4187.7512 (sec) ---------------- +TotEng = -3297.8755 KinEng = 648.7666 Temp = 300.6184 +PotEng = -3946.6421 E_bond = 0.3222 E_angle = 2.5476 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.0648 +E_coul = 27070.7696 E_long = -31750.3463 Press = 173.7186 +Volume = 10899.0980 SHAKE stats (type/ave/delta) on step 445000 - 2 0.956916 9.64165e-06 - 2 104.52 0.000734914 ----------------- Step 445000 ----- CPU = 6820.0918 (sec) ---------------- -TotEng = -3359.3322 KinEng = 655.8237 Temp = 303.8885 -PotEng = -4015.1559 E_bond = 1.0058 E_angle = 2.0350 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.3614 -E_coul = 26963.0463 E_long = -31776.6043 Press = 997.1587 -Volume = 10803.1905 + 2 0.957072 1.34671e-05 + 2 104.52 0.00114004 +---------------- Step 445000 ----- CPU = 4235.7718 (sec) ---------------- +TotEng = -3319.3102 KinEng = 635.0564 Temp = 294.2656 +PotEng = -3954.3666 E_bond = 3.7101 E_angle = 3.1160 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9784 +E_coul = 27042.6198 E_long = -31750.7910 Press = -185.7558 +Volume = 10903.3423 SHAKE stats (type/ave/delta) on step 450000 - 2 0.95702 7.86705e-06 - 2 104.52 0.000663044 ----------------- Step 450000 ----- CPU = 6903.5840 (sec) ---------------- -TotEng = -3316.1270 KinEng = 657.5821 Temp = 304.7033 -PotEng = -3973.7091 E_bond = 0.5523 E_angle = 1.7144 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4971 -E_coul = 27059.3470 E_long = -31776.8198 Press = -167.6652 -Volume = 11033.8865 + 2 0.957022 5.283e-06 + 2 104.52 0.000468379 +---------------- Step 450000 ----- CPU = 4283.8143 (sec) ---------------- +TotEng = -3236.9376 KinEng = 684.7570 Temp = 317.2953 +PotEng = -3921.6946 E_bond = 1.7776 E_angle = 1.5874 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.0312 +E_coul = 27122.3718 E_long = -31747.4626 Press = -371.6691 +Volume = 10911.9193 SHAKE stats (type/ave/delta) on step 455000 - 2 0.957024 4.36343e-06 - 2 104.52 0.0003773 ----------------- Step 455000 ----- CPU = 6981.8724 (sec) ---------------- -TotEng = -3201.5447 KinEng = 634.9179 Temp = 294.2014 -PotEng = -3836.4626 E_bond = 1.4663 E_angle = 1.2946 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.3145 -E_coul = 27251.6120 E_long = -31780.1500 Press = 12.2464 -Volume = 11034.4722 + 2 0.957055 5.28283e-06 + 2 104.52 0.0004663 +---------------- Step 455000 ----- CPU = 4331.9531 (sec) ---------------- +TotEng = -3247.3522 KinEng = 658.5552 Temp = 305.1542 +PotEng = -3905.9073 E_bond = 0.9251 E_angle = 1.1303 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.3776 +E_coul = 27048.6841 E_long = -31748.0245 Press = 1266.7667 +Volume = 10981.7733 SHAKE stats (type/ave/delta) on step 460000 - 2 0.956977 5.68004e-06 - 2 104.52 0.000448323 ----------------- Step 460000 ----- CPU = 7055.5109 (sec) ---------------- -TotEng = -3258.4977 KinEng = 645.4592 Temp = 299.0859 -PotEng = -3903.9569 E_bond = 1.1014 E_angle = 1.9819 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.2808 -E_coul = 27111.6198 E_long = -31774.9408 Press = 628.6199 -Volume = 11031.6703 + 2 0.957063 4.46837e-06 + 2 104.52 0.000399148 +---------------- Step 460000 ----- CPU = 4379.0172 (sec) ---------------- +TotEng = -3286.0664 KinEng = 653.2839 Temp = 302.7116 +PotEng = -3939.3502 E_bond = 0.7958 E_angle = 1.3654 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.0866 +E_coul = 27111.5358 E_long = -31749.1338 Press = -857.3865 +Volume = 11100.5829 SHAKE stats (type/ave/delta) on step 465000 - 2 0.957033 5.24212e-06 - 2 104.52 0.000415234 ----------------- Step 465000 ----- CPU = 7134.1884 (sec) ---------------- -TotEng = -3318.0865 KinEng = 640.5843 Temp = 296.8270 -PotEng = -3958.6709 E_bond = 0.8966 E_angle = 1.4945 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.1973 -E_coul = 27083.4593 E_long = -31777.7185 Press = -549.9720 -Volume = 11069.8739 + 2 0.956986 4.37291e-06 + 2 104.52 0.000473375 +---------------- Step 465000 ----- CPU = 4427.6541 (sec) ---------------- +TotEng = -3281.0027 KinEng = 629.1479 Temp = 291.5277 +PotEng = -3910.1506 E_bond = 0.9247 E_angle = 2.5504 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.6284 +E_coul = 27090.6612 E_long = -31748.9152 Press = 527.8831 +Volume = 10864.5328 SHAKE stats (type/ave/delta) on step 470000 - 2 0.957 8.09648e-06 - 2 104.52 0.00067897 ----------------- Step 470000 ----- CPU = 7201.2721 (sec) ---------------- -TotEng = -3324.3865 KinEng = 626.1704 Temp = 290.1481 -PotEng = -3950.5569 E_bond = 1.1808 E_angle = 0.5845 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.2258 -E_coul = 27068.7357 E_long = -31778.2838 Press = 135.6608 -Volume = 11156.1978 + 2 0.957016 4.82846e-06 + 2 104.52 0.000379469 +---------------- Step 470000 ----- CPU = 4475.5428 (sec) ---------------- +TotEng = -3256.5514 KinEng = 665.3249 Temp = 308.2911 +PotEng = -3921.8764 E_bond = 0.6730 E_angle = 1.0311 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.9754 +E_coul = 27039.6767 E_long = -31750.2326 Press = 1968.1166 +Volume = 10664.8089 SHAKE stats (type/ave/delta) on step 475000 - 2 0.956995 8.39775e-06 - 2 104.52 0.000802938 ----------------- Step 475000 ----- CPU = 7284.9493 (sec) ---------------- -TotEng = -3325.8743 KinEng = 635.9762 Temp = 294.6918 -PotEng = -3961.8506 E_bond = 2.4429 E_angle = 0.9318 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.9490 -E_coul = 27039.2470 E_long = -31775.4213 Press = 963.1135 -Volume = 10811.2579 + 2 0.956954 6.39101e-06 + 2 104.52 0.00048447 +---------------- Step 475000 ----- CPU = 4523.2091 (sec) ---------------- +TotEng = -3315.3128 KinEng = 656.7892 Temp = 304.3359 +PotEng = -3972.1020 E_bond = 0.6097 E_angle = 2.6674 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.7382 +E_coul = 27017.5828 E_long = -31749.7001 Press = 57.8485 +Volume = 11059.1161 SHAKE stats (type/ave/delta) on step 480000 - 2 0.957044 4.89953e-06 - 2 104.52 0.000427912 ----------------- Step 480000 ----- CPU = 7361.8357 (sec) ---------------- -TotEng = -3252.7162 KinEng = 608.6825 Temp = 282.0447 -PotEng = -3861.3987 E_bond = 0.4347 E_angle = 1.4594 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 640.1548 -E_coul = 27275.3495 E_long = -31778.7971 Press = -1293.1779 -Volume = 11055.9406 + 2 0.957012 6.67e-06 + 2 104.52 0.000743037 +---------------- Step 480000 ----- CPU = 4571.3509 (sec) ---------------- +TotEng = -3312.2122 KinEng = 627.5186 Temp = 290.7728 +PotEng = -3939.7308 E_bond = 0.7224 E_angle = 1.3956 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.1565 +E_coul = 27072.9062 E_long = -31748.9115 Press = 208.7939 +Volume = 10814.2904 SHAKE stats (type/ave/delta) on step 485000 - 2 0.957016 4.99949e-06 - 2 104.52 0.000380877 ----------------- Step 485000 ----- CPU = 7430.4222 (sec) ---------------- -TotEng = -3278.9629 KinEng = 626.1134 Temp = 290.1217 -PotEng = -3905.0764 E_bond = 1.2847 E_angle = 2.3435 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.7267 -E_coul = 27117.5626 E_long = -31777.9938 Press = 1060.0843 -Volume = 10813.7287 + 2 0.956974 5.04947e-06 + 2 104.52 0.00042508 +---------------- Step 485000 ----- CPU = 4619.3338 (sec) ---------------- +TotEng = -3291.1653 KinEng = 634.7769 Temp = 294.1360 +PotEng = -3925.9422 E_bond = 1.2151 E_angle = 0.7048 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7067 +E_coul = 27067.2415 E_long = -31749.8104 Press = 340.8501 +Volume = 11213.1833 SHAKE stats (type/ave/delta) on step 490000 - 2 0.956947 8.94659e-06 - 2 104.52 0.00093625 ----------------- Step 490000 ----- CPU = 7502.4858 (sec) ---------------- -TotEng = -3304.2179 KinEng = 680.2266 Temp = 315.1960 -PotEng = -3984.4445 E_bond = 1.3872 E_angle = 1.3080 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.8073 -E_coul = 27037.9740 E_long = -31776.9210 Press = -255.9185 -Volume = 11146.5453 + 2 0.956956 5.44394e-06 + 2 104.52 0.000414523 +---------------- Step 490000 ----- CPU = 4667.8337 (sec) ---------------- +TotEng = -3261.5866 KinEng = 661.1601 Temp = 306.3612 +PotEng = -3922.7467 E_bond = 1.7023 E_angle = 1.1184 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.7942 +E_coul = 27116.7521 E_long = -31752.1136 Press = -592.6873 +Volume = 11195.5288 SHAKE stats (type/ave/delta) on step 495000 - 2 0.957093 1.26486e-05 - 2 104.52 0.000933146 ----------------- Step 495000 ----- CPU = 7589.4255 (sec) ---------------- -TotEng = -3235.7721 KinEng = 671.0517 Temp = 310.9447 -PotEng = -3906.8239 E_bond = 0.5294 E_angle = 2.8256 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.2655 -E_coul = 27180.9387 E_long = -31776.3830 Press = -1103.3463 -Volume = 11322.6055 + 2 0.957025 4.55794e-06 + 2 104.52 0.000416897 +---------------- Step 495000 ----- CPU = 4716.6006 (sec) ---------------- +TotEng = -3338.7241 KinEng = 623.0745 Temp = 288.7135 +PotEng = -3961.7986 E_bond = 1.1768 E_angle = 0.7073 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.7901 +E_coul = 27045.3321 E_long = -31748.8049 Press = -529.7957 +Volume = 11250.8097 SHAKE stats (type/ave/delta) on step 500000 - 2 0.957062 1.24177e-05 - 2 104.52 0.00107244 ----------------- Step 500000 ----- CPU = 7677.2203 (sec) ---------------- -TotEng = -3268.9364 KinEng = 657.2054 Temp = 304.5287 -PotEng = -3926.1418 E_bond = 0.7889 E_angle = 0.4327 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.8943 -E_coul = 27138.3269 E_long = -31778.5847 Press = -39.6130 -Volume = 10716.8594 + 2 0.956994 6.5933e-06 + 2 104.52 0.000545463 +---------------- Step 500000 ----- CPU = 4764.1981 (sec) ---------------- +TotEng = -3328.1159 KinEng = 646.7981 Temp = 299.7063 +PotEng = -3974.9139 E_bond = 0.4740 E_angle = 1.4458 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.9178 +E_coul = 27031.1751 E_long = -31749.9267 Press = 171.7181 +Volume = 10863.6002 SHAKE stats (type/ave/delta) on step 505000 - 2 0.956977 1.09362e-05 - 2 104.52 0.000957579 ----------------- Step 505000 ----- CPU = 7761.4709 (sec) ---------------- -TotEng = -3264.4722 KinEng = 659.2367 Temp = 305.4699 -PotEng = -3923.7089 E_bond = 1.9196 E_angle = 1.7811 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.6545 -E_coul = 27147.6129 E_long = -31778.6771 Press = -422.1476 -Volume = 11002.9383 + 2 0.956948 5.08354e-06 + 2 104.52 0.000541127 +---------------- Step 505000 ----- CPU = 4810.0397 (sec) ---------------- +TotEng = -3242.4815 KinEng = 653.0142 Temp = 302.5867 +PotEng = -3895.4957 E_bond = 0.3064 E_angle = 1.0084 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.3506 +E_coul = 27131.2086 E_long = -31749.3697 Press = -24.4129 +Volume = 10967.4622 SHAKE stats (type/ave/delta) on step 510000 - 2 0.956963 6.62101e-06 - 2 104.52 0.000532137 ----------------- Step 510000 ----- CPU = 7830.8114 (sec) ---------------- -TotEng = -3259.5633 KinEng = 641.7578 Temp = 297.3708 -PotEng = -3901.3211 E_bond = 0.9901 E_angle = 1.2055 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3213 -E_coul = 27144.1664 E_long = -31777.0045 Press = 231.8806 -Volume = 11054.7202 + 2 0.957029 4.07198e-06 + 2 104.52 0.000382323 +---------------- Step 510000 ----- CPU = 4856.3721 (sec) ---------------- +TotEng = -3261.6895 KinEng = 656.5204 Temp = 304.2113 +PotEng = -3918.2099 E_bond = 1.0238 E_angle = 1.2664 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.1698 +E_coul = 27138.1173 E_long = -31745.7871 Press = -764.9516 +Volume = 11014.0383 SHAKE stats (type/ave/delta) on step 515000 - 2 0.957011 8.73392e-06 - 2 104.52 0.000960412 ----------------- Step 515000 ----- CPU = 7910.8232 (sec) ---------------- -TotEng = -3307.4944 KinEng = 608.9289 Temp = 282.1589 -PotEng = -3916.4233 E_bond = 0.9491 E_angle = 2.7393 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.2757 -E_coul = 27134.9119 E_long = -31780.2993 Press = 178.1034 -Volume = 10840.7552 + 2 0.957007 4.48952e-06 + 2 104.52 0.00042282 +---------------- Step 515000 ----- CPU = 4903.3458 (sec) ---------------- +TotEng = -3255.5583 KinEng = 652.5972 Temp = 302.3934 +PotEng = -3908.1554 E_bond = 1.6599 E_angle = 2.1497 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.0280 +E_coul = 27135.3323 E_long = -31747.3252 Press = -21.7797 +Volume = 10918.5667 SHAKE stats (type/ave/delta) on step 520000 - 2 0.956997 7.09885e-06 - 2 104.52 0.000592095 ----------------- Step 520000 ----- CPU = 7986.5945 (sec) ---------------- -TotEng = -3279.2242 KinEng = 631.6706 Temp = 292.6967 -PotEng = -3910.8948 E_bond = 0.6406 E_angle = 1.4059 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.9659 -E_coul = 27115.3864 E_long = -31777.2936 Press = 612.5165 -Volume = 10988.2696 + 2 0.956996 1.54853e-05 + 2 104.52 0.00125989 +---------------- Step 520000 ----- CPU = 4950.2852 (sec) ---------------- +TotEng = -3271.2066 KinEng = 640.3966 Temp = 296.7400 +PotEng = -3911.6032 E_bond = 0.3958 E_angle = 0.8193 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.8707 +E_coul = 27081.4766 E_long = -31751.1656 Press = 440.9966 +Volume = 11163.8456 SHAKE stats (type/ave/delta) on step 525000 - 2 0.956976 7.41644e-06 - 2 104.52 0.000703384 ----------------- Step 525000 ----- CPU = 8057.2448 (sec) ---------------- -TotEng = -3357.4958 KinEng = 626.1393 Temp = 290.1337 -PotEng = -3983.6351 E_bond = 1.1350 E_angle = 3.0764 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.2467 -E_coul = 27004.8124 E_long = -31780.9056 Press = 105.0156 -Volume = 11235.9533 + 2 0.956963 5.4177e-06 + 2 104.52 0.000526088 +---------------- Step 525000 ----- CPU = 4996.2085 (sec) ---------------- +TotEng = -3294.8084 KinEng = 668.3285 Temp = 309.6828 +PotEng = -3963.1370 E_bond = 1.1447 E_angle = 0.7466 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7038 +E_coul = 27049.4765 E_long = -31749.2085 Press = -59.4849 +Volume = 11150.4172 SHAKE stats (type/ave/delta) on step 530000 - 2 0.95694 7.93101e-06 - 2 104.52 0.000517203 ----------------- Step 530000 ----- CPU = 8135.9822 (sec) ---------------- -TotEng = -3273.8690 KinEng = 666.9711 Temp = 309.0538 -PotEng = -3940.8401 E_bond = 0.5769 E_angle = 1.4097 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.4453 -E_coul = 27060.8250 E_long = -31776.0969 Press = 247.5029 -Volume = 11121.0438 + 2 0.956962 4.82127e-06 + 2 104.52 0.000435985 +---------------- Step 530000 ----- CPU = 5045.2616 (sec) ---------------- +TotEng = -3295.3287 KinEng = 661.5254 Temp = 306.5305 +PotEng = -3956.8541 E_bond = 0.9848 E_angle = 1.2440 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9764 +E_coul = 27040.3802 E_long = -31750.4395 Press = 296.2236 +Volume = 10961.8362 SHAKE stats (type/ave/delta) on step 535000 - 2 0.956976 5.27344e-06 - 2 104.52 0.000451527 ----------------- Step 535000 ----- CPU = 8227.3459 (sec) ---------------- -TotEng = -3276.9474 KinEng = 629.2793 Temp = 291.5886 -PotEng = -3906.2268 E_bond = 1.0155 E_angle = 1.0152 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.0716 -E_coul = 27116.6610 E_long = -31778.9901 Press = 346.0356 -Volume = 11163.8872 + 2 0.957033 4.45467e-06 + 2 104.52 0.000375637 +---------------- Step 535000 ----- CPU = 5093.6894 (sec) ---------------- +TotEng = -3332.5466 KinEng = 642.1948 Temp = 297.5733 +PotEng = -3974.7414 E_bond = 1.3968 E_angle = 0.5531 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4308 +E_coul = 27013.5898 E_long = -31749.7119 Press = 323.7833 +Volume = 10985.1852 SHAKE stats (type/ave/delta) on step 540000 - 2 0.956979 9.0361e-06 - 2 104.52 0.000631159 ----------------- Step 540000 ----- CPU = 8298.8011 (sec) ---------------- -TotEng = -3381.6107 KinEng = 605.7621 Temp = 280.6915 -PotEng = -3987.3728 E_bond = 0.4182 E_angle = 0.9332 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.2299 -E_coul = 27010.4665 E_long = -31777.4205 Press = -50.1739 -Volume = 11216.2659 + 2 0.956941 7.87711e-06 + 2 104.52 0.00039362 +---------------- Step 540000 ----- CPU = 5141.3828 (sec) ---------------- +TotEng = -3307.3608 KinEng = 632.3022 Temp = 292.9893 +PotEng = -3939.6630 E_bond = 1.5984 E_angle = 1.5483 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.5978 +E_coul = 27042.1351 E_long = -31750.5426 Press = 598.2250 +Volume = 10872.0880 SHAKE stats (type/ave/delta) on step 545000 - 2 0.957062 5.9149e-06 - 2 104.52 0.000615961 ----------------- Step 545000 ----- CPU = 8360.8852 (sec) ---------------- -TotEng = -3302.3329 KinEng = 609.1460 Temp = 282.2595 -PotEng = -3911.4789 E_bond = 0.4869 E_angle = 1.5813 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1583 -E_coul = 27128.5974 E_long = -31777.3028 Press = 164.3685 -Volume = 10974.6853 + 2 0.957042 9.05998e-06 + 2 104.52 0.000628185 +---------------- Step 545000 ----- CPU = 5189.7905 (sec) ---------------- +TotEng = -3252.3869 KinEng = 626.8912 Temp = 290.4820 +PotEng = -3879.2780 E_bond = 1.3996 E_angle = 3.1458 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.0878 +E_coul = 27168.0830 E_long = -31748.9941 Press = -391.6282 +Volume = 11014.1164 SHAKE stats (type/ave/delta) on step 550000 - 2 0.956961 5.85165e-06 - 2 104.52 0.000364974 ----------------- Step 550000 ----- CPU = 8435.5528 (sec) ---------------- -TotEng = -3352.0631 KinEng = 663.5348 Temp = 307.4616 -PotEng = -4015.5979 E_bond = 0.1891 E_angle = 2.9474 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.6251 -E_coul = 26946.1205 E_long = -31776.4800 Press = 539.7075 -Volume = 11168.4498 + 2 0.95696 5.87467e-06 + 2 104.52 0.0006609 +---------------- Step 550000 ----- CPU = 5237.4808 (sec) ---------------- +TotEng = -3320.7075 KinEng = 671.5448 Temp = 311.1732 +PotEng = -3992.2523 E_bond = 0.9895 E_angle = 0.5892 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.8821 +E_coul = 26961.3884 E_long = -31749.1014 Press = 567.0981 +Volume = 10976.1713 SHAKE stats (type/ave/delta) on step 555000 - 2 0.957052 4.57102e-06 - 2 104.52 0.000440028 ----------------- Step 555000 ----- CPU = 8522.6810 (sec) ---------------- -TotEng = -3217.3544 KinEng = 660.0149 Temp = 305.8306 -PotEng = -3877.3693 E_bond = 0.3121 E_angle = 0.9697 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.1819 -E_coul = 27213.1930 E_long = -31777.0260 Press = -545.9575 -Volume = 11037.3899 + 2 0.957026 1.26159e-05 + 2 104.52 0.00061707 +---------------- Step 555000 ----- CPU = 5284.3886 (sec) ---------------- +TotEng = -3336.5208 KinEng = 628.2445 Temp = 291.1091 +PotEng = -3964.7654 E_bond = 2.4558 E_angle = 1.2427 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.9149 +E_coul = 27056.9701 E_long = -31750.3489 Press = -795.7777 +Volume = 11239.0943 SHAKE stats (type/ave/delta) on step 560000 - 2 0.957007 1.0451e-05 - 2 104.52 0.00102076 ----------------- Step 560000 ----- CPU = 8611.6201 (sec) ---------------- -TotEng = -3273.9656 KinEng = 654.1319 Temp = 303.1045 -PotEng = -3928.0975 E_bond = 0.2761 E_angle = 2.2943 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.5201 -E_coul = 27119.7867 E_long = -31778.9747 Press = 103.0980 -Volume = 10971.0235 + 2 0.957009 5.73377e-06 + 2 104.52 0.000360196 +---------------- Step 560000 ----- CPU = 5331.3257 (sec) ---------------- +TotEng = -3326.4820 KinEng = 628.0889 Temp = 291.0370 +PotEng = -3954.5709 E_bond = 2.9181 E_angle = 3.6827 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7766 +E_coul = 27022.9963 E_long = -31751.9446 Press = 435.3348 +Volume = 11018.2627 SHAKE stats (type/ave/delta) on step 565000 - 2 0.956991 9.23396e-06 - 2 104.52 0.000635244 ----------------- Step 565000 ----- CPU = 8697.1201 (sec) ---------------- -TotEng = -3299.7719 KinEng = 664.8221 Temp = 308.0581 -PotEng = -3964.5940 E_bond = 0.1481 E_angle = 1.6333 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6555 -E_coul = 27078.8166 E_long = -31776.8475 Press = -398.5163 -Volume = 11110.6762 + 2 0.956986 5.048e-06 + 2 104.52 0.000400799 +---------------- Step 565000 ----- CPU = 5379.4741 (sec) ---------------- +TotEng = -3284.5110 KinEng = 652.2358 Temp = 302.2260 +PotEng = -3936.7468 E_bond = 4.6403 E_angle = 1.1169 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.6594 +E_coul = 27056.9834 E_long = -31748.1468 Press = -196.2097 +Volume = 11043.2273 SHAKE stats (type/ave/delta) on step 570000 - 2 0.956987 1.63828e-05 - 2 104.52 0.00106953 ----------------- Step 570000 ----- CPU = 8767.0061 (sec) ---------------- -TotEng = -3277.2472 KinEng = 649.8261 Temp = 301.1094 -PotEng = -3927.0733 E_bond = 0.4562 E_angle = 1.4327 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.5884 -E_coul = 27097.9039 E_long = -31779.4545 Press = 294.8722 -Volume = 11019.8080 + 2 0.957062 1.93364e-05 + 2 104.52 0.00121697 +---------------- Step 570000 ----- CPU = 5428.2098 (sec) ---------------- +TotEng = -3281.1660 KinEng = 637.6639 Temp = 295.4738 +PotEng = -3918.8299 E_bond = 3.7143 E_angle = 1.9663 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.1546 +E_coul = 27138.2472 E_long = -31750.9122 Press = -921.3344 +Volume = 10933.4810 SHAKE stats (type/ave/delta) on step 575000 - 2 0.95703 5.77389e-06 - 2 104.52 0.000622174 ----------------- Step 575000 ----- CPU = 8858.6989 (sec) ---------------- -TotEng = -3327.4832 KinEng = 642.6152 Temp = 297.7681 -PotEng = -3970.0984 E_bond = 0.4094 E_angle = 0.5276 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.2347 -E_coul = 27050.5361 E_long = -31776.8062 Press = -227.4015 -Volume = 11230.5644 + 2 0.957046 6.60509e-06 + 2 104.52 0.000516852 +---------------- Step 575000 ----- CPU = 5477.7794 (sec) ---------------- +TotEng = -3352.9223 KinEng = 639.1579 Temp = 296.1661 +PotEng = -3992.0802 E_bond = 0.6222 E_angle = 2.8987 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.6204 +E_coul = 26990.4647 E_long = -31748.6862 Press = 343.7781 +Volume = 10884.5343 SHAKE stats (type/ave/delta) on step 580000 - 2 0.957047 1.4947e-05 - 2 104.52 0.00103451 ----------------- Step 580000 ----- CPU = 8946.7273 (sec) ---------------- -TotEng = -3292.9823 KinEng = 641.4654 Temp = 297.2353 -PotEng = -3934.4477 E_bond = 0.1918 E_angle = 0.7264 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.1037 -E_coul = 27142.5430 E_long = -31777.0126 Press = -734.8808 -Volume = 10898.0431 + 2 0.956986 6.48001e-06 + 2 104.52 0.000578203 +---------------- Step 580000 ----- CPU = 5525.1715 (sec) ---------------- +TotEng = -3339.5399 KinEng = 642.7861 Temp = 297.8472 +PotEng = -3982.3260 E_bond = 0.4054 E_angle = 0.6648 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0365 +E_coul = 27031.6479 E_long = -31753.0806 Press = -417.9428 +Volume = 11140.2745 SHAKE stats (type/ave/delta) on step 585000 - 2 0.957006 9.00994e-06 - 2 104.52 0.000786951 ----------------- Step 585000 ----- CPU = 9005.4508 (sec) ---------------- -TotEng = -3299.2852 KinEng = 622.5877 Temp = 288.4879 -PotEng = -3921.8728 E_bond = 0.5280 E_angle = 0.4678 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.1963 -E_coul = 27097.4508 E_long = -31774.5157 Press = 519.3428 -Volume = 10935.8044 + 2 0.956974 5.93458e-06 + 2 104.52 0.000391176 +---------------- Step 585000 ----- CPU = 5572.4270 (sec) ---------------- +TotEng = -3300.5481 KinEng = 680.0209 Temp = 315.1007 +PotEng = -3980.5690 E_bond = 2.3842 E_angle = 1.6977 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 828.6799 +E_coul = 26935.8431 E_long = -31749.1739 Press = 1907.4774 +Volume = 10853.4544 SHAKE stats (type/ave/delta) on step 590000 - 2 0.957001 5.53344e-06 - 2 104.52 0.000397291 ----------------- Step 590000 ----- CPU = 9065.3140 (sec) ---------------- -TotEng = -3298.0140 KinEng = 667.1446 Temp = 309.1342 -PotEng = -3965.1586 E_bond = 0.4524 E_angle = 0.9697 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.5953 -E_coul = 27084.0292 E_long = -31777.2053 Press = -46.4441 -Volume = 10769.1163 + 2 0.957028 1.1851e-05 + 2 104.52 0.00083052 +---------------- Step 590000 ----- CPU = 5619.7702 (sec) ---------------- +TotEng = -3247.0646 KinEng = 679.6556 Temp = 314.9315 +PotEng = -3926.7202 E_bond = 2.7698 E_angle = 2.4905 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4707 +E_coul = 27072.9686 E_long = -31748.4199 Press = 410.2955 +Volume = 10877.6054 SHAKE stats (type/ave/delta) on step 595000 - 2 0.956999 1.10933e-05 - 2 104.52 0.00105964 ----------------- Step 595000 ----- CPU = 9129.1881 (sec) ---------------- -TotEng = -3243.3524 KinEng = 650.9186 Temp = 301.6156 -PotEng = -3894.2710 E_bond = 0.5048 E_angle = 1.2958 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.5906 -E_coul = 27165.0450 E_long = -31777.7072 Press = -121.5346 -Volume = 11107.7529 + 2 0.956977 7.45097e-06 + 2 104.52 0.00061345 +---------------- Step 595000 ----- CPU = 5668.0319 (sec) ---------------- +TotEng = -3262.8722 KinEng = 638.5219 Temp = 295.8714 +PotEng = -3901.3941 E_bond = 3.4213 E_angle = 0.4181 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.5210 +E_coul = 27164.6424 E_long = -31745.3970 Press = -1228.3054 +Volume = 11176.9500 SHAKE stats (type/ave/delta) on step 600000 - 2 0.95698 8.58552e-06 - 2 104.52 0.000748038 ----------------- Step 600000 ----- CPU = 9213.5129 (sec) ---------------- -TotEng = -3283.4465 KinEng = 668.3909 Temp = 309.7117 -PotEng = -3951.8374 E_bond = 0.1603 E_angle = 1.3910 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.2065 -E_coul = 27098.4273 E_long = -31777.0226 Press = -422.1745 -Volume = 10990.1297 + 2 0.956995 8.06339e-06 + 2 104.52 0.000782067 +---------------- Step 600000 ----- CPU = 5715.5511 (sec) ---------------- +TotEng = -3345.9019 KinEng = 653.5553 Temp = 302.8374 +PotEng = -3999.4573 E_bond = 2.2786 E_angle = 0.4265 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.1443 +E_coul = 27007.7626 E_long = -31750.0692 Press = -390.3940 +Volume = 10889.4741 SHAKE stats (type/ave/delta) on step 605000 - 2 0.956963 6.42312e-06 - 2 104.52 0.000413565 ----------------- Step 605000 ----- CPU = 9275.3869 (sec) ---------------- -TotEng = -3249.5250 KinEng = 664.8027 Temp = 308.0491 -PotEng = -3914.3277 E_bond = 0.7104 E_angle = 1.2114 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.2872 -E_coul = 27126.0017 E_long = -31777.5384 Press = 481.3550 -Volume = 10991.3607 + 2 0.956998 5.54111e-06 + 2 104.52 0.000437896 +---------------- Step 605000 ----- CPU = 5763.0687 (sec) ---------------- +TotEng = -3317.0028 KinEng = 641.0167 Temp = 297.0274 +PotEng = -3958.0195 E_bond = 2.5722 E_angle = 1.0699 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.4619 +E_coul = 27080.5445 E_long = -31748.6679 Press = -876.0252 +Volume = 10914.5810 SHAKE stats (type/ave/delta) on step 610000 - 2 0.957032 9.7537e-06 - 2 104.52 0.000902031 ----------------- Step 610000 ----- CPU = 9333.7321 (sec) ---------------- -TotEng = -3353.1608 KinEng = 653.3310 Temp = 302.7335 -PotEng = -4006.4918 E_bond = 0.7112 E_angle = 0.5059 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.1311 -E_coul = 27063.7876 E_long = -31779.6275 Press = -828.1178 -Volume = 10829.0849 + 2 0.957003 5.34219e-06 + 2 104.52 0.000485888 +---------------- Step 610000 ----- CPU = 5810.0826 (sec) ---------------- +TotEng = -3278.3641 KinEng = 630.3448 Temp = 292.0824 +PotEng = -3908.7089 E_bond = 1.5767 E_angle = 2.5743 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.7695 +E_coul = 27141.6382 E_long = -31751.2677 Press = -859.5942 +Volume = 11117.7739 SHAKE stats (type/ave/delta) on step 615000 - 2 0.95703 9.3586e-06 - 2 104.52 0.000751259 ----------------- Step 615000 ----- CPU = 9400.7020 (sec) ---------------- -TotEng = -3360.5294 KinEng = 650.9772 Temp = 301.6428 -PotEng = -4011.5065 E_bond = 0.7776 E_angle = 2.1529 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.8884 -E_coul = 26975.2658 E_long = -31776.5912 Press = -6.4719 -Volume = 11204.1921 + 2 0.957041 5.66356e-06 + 2 104.52 0.000408259 +---------------- Step 615000 ----- CPU = 5857.6023 (sec) ---------------- +TotEng = -3304.6527 KinEng = 644.8867 Temp = 298.8206 +PotEng = -3949.5394 E_bond = 1.5755 E_angle = 1.1720 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.5784 +E_coul = 27038.8867 E_long = -31747.7520 Press = 253.2629 +Volume = 10986.4968 SHAKE stats (type/ave/delta) on step 620000 - 2 0.957009 7.3442e-06 - 2 104.52 0.000701127 ----------------- Step 620000 ----- CPU = 9485.0374 (sec) ---------------- -TotEng = -3261.2674 KinEng = 628.8139 Temp = 291.3730 -PotEng = -3890.0812 E_bond = 0.1417 E_angle = 2.1483 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.1099 -E_coul = 27162.6278 E_long = -31779.1090 Press = 221.5975 -Volume = 10871.2164 + 2 0.957 4.68698e-06 + 2 104.52 0.000384304 +---------------- Step 620000 ----- CPU = 5905.4257 (sec) ---------------- +TotEng = -3352.8673 KinEng = 610.3242 Temp = 282.8054 +PotEng = -3963.1916 E_bond = 0.1649 E_angle = 0.9503 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.7861 +E_coul = 27084.2565 E_long = -31747.3493 Press = -1113.4733 +Volume = 10923.5014 SHAKE stats (type/ave/delta) on step 625000 - 2 0.956978 4.48045e-06 - 2 104.52 0.000404675 ----------------- Step 625000 ----- CPU = 9543.0157 (sec) ---------------- -TotEng = -3302.0946 KinEng = 641.4837 Temp = 297.2438 -PotEng = -3943.5783 E_bond = 0.5827 E_angle = 0.8618 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.0410 -E_coul = 27095.5014 E_long = -31777.5652 Press = -259.4467 -Volume = 11087.8268 + 2 0.957027 5.01287e-06 + 2 104.52 0.000399619 +---------------- Step 625000 ----- CPU = 5953.1809 (sec) ---------------- +TotEng = -3330.1541 KinEng = 635.3851 Temp = 294.4179 +PotEng = -3965.5392 E_bond = 2.2701 E_angle = 0.6065 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.3822 +E_coul = 27005.3224 E_long = -31752.1204 Press = 780.3724 +Volume = 10873.7159 SHAKE stats (type/ave/delta) on step 630000 - 2 0.957044 4.9803e-06 - 2 104.52 0.000412073 ----------------- Step 630000 ----- CPU = 9614.6408 (sec) ---------------- -TotEng = -3346.7921 KinEng = 649.1447 Temp = 300.7936 -PotEng = -3995.9368 E_bond = 0.9703 E_angle = 1.2352 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.9755 -E_coul = 27020.2099 E_long = -31777.3277 Press = -478.0841 -Volume = 11068.5857 + 2 0.956983 6.97021e-06 + 2 104.52 0.000710267 +---------------- Step 630000 ----- CPU = 5998.1574 (sec) ---------------- +TotEng = -3347.2637 KinEng = 639.5958 Temp = 296.3690 +PotEng = -3986.8595 E_bond = 1.2688 E_angle = 0.6630 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3995 +E_coul = 26996.5028 E_long = -31751.6936 Press = 162.0597 +Volume = 10968.4871 SHAKE stats (type/ave/delta) on step 635000 - 2 0.956972 7.08966e-06 - 2 104.52 0.000543618 ----------------- Step 635000 ----- CPU = 9698.9338 (sec) ---------------- -TotEng = -3292.0083 KinEng = 646.5653 Temp = 299.5984 -PotEng = -3938.5737 E_bond = 0.8068 E_angle = 1.0061 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.0863 -E_coul = 27060.8090 E_long = -31779.2820 Press = 1141.3307 -Volume = 10859.1370 + 2 0.95698 1.33872e-05 + 2 104.52 0.0013537 +---------------- Step 635000 ----- CPU = 6043.6105 (sec) ---------------- +TotEng = -3222.0927 KinEng = 663.9270 Temp = 307.6433 +PotEng = -3886.0197 E_bond = 1.2777 E_angle = 1.1356 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.4761 +E_coul = 27168.2331 E_long = -31748.1423 Press = -580.6405 +Volume = 11126.2701 SHAKE stats (type/ave/delta) on step 640000 - 2 0.957021 1.09116e-05 - 2 104.52 0.000952678 ----------------- Step 640000 ----- CPU = 9777.9068 (sec) ---------------- -TotEng = -3387.5542 KinEng = 608.8724 Temp = 282.1327 -PotEng = -3996.4266 E_bond = 0.9328 E_angle = 1.1543 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1138 -E_coul = 27031.0823 E_long = -31781.7099 Press = -575.6113 -Volume = 11186.4550 + 2 0.956987 5.84775e-06 + 2 104.52 0.000530336 +---------------- Step 640000 ----- CPU = 6090.8123 (sec) ---------------- +TotEng = -3236.1341 KinEng = 648.0381 Temp = 300.2809 +PotEng = -3884.1722 E_bond = 1.7362 E_angle = 2.5261 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.5057 +E_coul = 27130.0238 E_long = -31747.9641 Press = 834.7782 +Volume = 10695.6278 SHAKE stats (type/ave/delta) on step 645000 - 2 0.957022 6.02617e-06 - 2 104.52 0.000496219 ----------------- Step 645000 ----- CPU = 9856.9776 (sec) ---------------- -TotEng = -3286.8567 KinEng = 656.0406 Temp = 303.9890 -PotEng = -3942.8973 E_bond = 1.3279 E_angle = 0.7466 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.9090 -E_coul = 27045.2521 E_long = -31780.1328 Press = 1042.5642 -Volume = 10907.2316 + 2 0.956981 6.58232e-06 + 2 104.52 0.000542612 +---------------- Step 645000 ----- CPU = 6137.5785 (sec) ---------------- +TotEng = -3307.8007 KinEng = 623.5239 Temp = 288.9218 +PotEng = -3931.3246 E_bond = 2.7156 E_angle = 0.9134 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.8026 +E_coul = 27066.5961 E_long = -31751.3523 Press = 915.4337 +Volume = 10670.5024 SHAKE stats (type/ave/delta) on step 650000 - 2 0.956986 9.90196e-06 - 2 104.52 0.00092483 ----------------- Step 650000 ----- CPU = 9935.6234 (sec) ---------------- -TotEng = -3316.0016 KinEng = 624.1979 Temp = 289.2341 -PotEng = -3940.1995 E_bond = 0.9028 E_angle = 2.4141 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.7025 -E_coul = 27119.2308 E_long = -31775.4497 Press = -420.8162 -Volume = 10930.6845 + 2 0.957037 4.7005e-06 + 2 104.52 0.000425198 +---------------- Step 650000 ----- CPU = 6183.3612 (sec) ---------------- +TotEng = -3289.5743 KinEng = 645.3014 Temp = 299.0128 +PotEng = -3934.8757 E_bond = 1.2188 E_angle = 2.8567 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.6887 +E_coul = 27029.0325 E_long = -31747.6723 Press = 958.4614 +Volume = 11004.4120 SHAKE stats (type/ave/delta) on step 655000 - 2 0.957077 9.56036e-06 - 2 104.52 0.00057954 ----------------- Step 655000 ----- CPU = 10012.2237 (sec) ---------------- -TotEng = -3366.7026 KinEng = 614.6163 Temp = 284.7942 -PotEng = -3981.3189 E_bond = 1.9354 E_angle = 2.9409 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.1572 -E_coul = 27031.9048 E_long = -31779.2571 Press = 132.3731 -Volume = 10790.0315 + 2 0.956986 5.15668e-06 + 2 104.52 0.000497041 +---------------- Step 655000 ----- CPU = 6230.5719 (sec) ---------------- +TotEng = -3282.2626 KinEng = 673.4784 Temp = 312.0691 +PotEng = -3955.7410 E_bond = 1.0363 E_angle = 2.7007 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.1652 +E_coul = 27068.4942 E_long = -31748.1374 Press = -54.7549 +Volume = 10789.6286 SHAKE stats (type/ave/delta) on step 660000 - 2 0.956991 7.33176e-06 - 2 104.52 0.000468576 ----------------- Step 660000 ----- CPU = 10094.4760 (sec) ---------------- -TotEng = -3302.2542 KinEng = 657.3601 Temp = 304.6004 -PotEng = -3959.6143 E_bond = 0.7807 E_angle = 1.0137 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.7593 -E_coul = 27026.4522 E_long = -31778.6202 Press = 1024.8739 -Volume = 10955.5541 + 2 0.956988 5.78544e-06 + 2 104.52 0.000479039 +---------------- Step 660000 ----- CPU = 6278.0555 (sec) ---------------- +TotEng = -3427.6709 KinEng = 602.2799 Temp = 279.0779 +PotEng = -4029.9508 E_bond = 1.3047 E_angle = 2.1590 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.7368 +E_coul = 26906.6974 E_long = -31748.8487 Press = 620.9948 +Volume = 11093.1681 SHAKE stats (type/ave/delta) on step 665000 - 2 0.957014 1.43313e-05 - 2 104.52 0.00128814 ----------------- Step 665000 ----- CPU = 10173.6457 (sec) ---------------- -TotEng = -3354.6796 KinEng = 609.6751 Temp = 282.5047 -PotEng = -3964.3547 E_bond = 0.9501 E_angle = 1.8224 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9516 -E_coul = 27074.2494 E_long = -31777.3282 Press = -282.0725 -Volume = 10934.0756 + 2 0.956973 4.51664e-06 + 2 104.52 0.000386322 +---------------- Step 665000 ----- CPU = 6326.0483 (sec) ---------------- +TotEng = -3289.1251 KinEng = 680.8979 Temp = 315.5071 +PotEng = -3970.0230 E_bond = 1.2288 E_angle = 3.1601 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0938 +E_coul = 27029.3424 E_long = -31748.8481 Press = -75.8633 +Volume = 11067.1819 SHAKE stats (type/ave/delta) on step 670000 - 2 0.956975 7.08755e-06 - 2 104.52 0.000578494 ----------------- Step 670000 ----- CPU = 10245.1547 (sec) ---------------- -TotEng = -3313.5844 KinEng = 620.1981 Temp = 287.3807 -PotEng = -3933.7824 E_bond = 1.5853 E_angle = 1.9832 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.8170 -E_coul = 27098.6921 E_long = -31779.8600 Press = 227.7079 -Volume = 10887.6426 + 2 0.956992 7.54339e-06 + 2 104.52 0.000538456 +---------------- Step 670000 ----- CPU = 6373.8172 (sec) ---------------- +TotEng = -3241.7833 KinEng = 656.1519 Temp = 304.0406 +PotEng = -3897.9352 E_bond = 0.8040 E_angle = 0.9295 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6537 +E_coul = 27089.6549 E_long = -31747.9773 Press = 939.6075 +Volume = 10879.5649 SHAKE stats (type/ave/delta) on step 675000 - 2 0.957035 6.19675e-06 - 2 104.52 0.000917693 ----------------- Step 675000 ----- CPU = 10332.8949 (sec) ---------------- -TotEng = -3301.2776 KinEng = 650.5929 Temp = 301.4647 -PotEng = -3951.8704 E_bond = 0.3130 E_angle = 1.1353 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.0658 -E_coul = 27079.3969 E_long = -31778.7814 Press = 431.8418 -Volume = 10830.0693 + 2 0.956997 9.49021e-06 + 2 104.52 0.000982895 +---------------- Step 675000 ----- CPU = 6421.7471 (sec) ---------------- +TotEng = -3295.7865 KinEng = 682.1452 Temp = 316.0850 +PotEng = -3977.9317 E_bond = 0.4080 E_angle = 2.6659 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0474 +E_coul = 27011.4398 E_long = -31750.4928 Press = 450.2165 +Volume = 10777.8357 SHAKE stats (type/ave/delta) on step 680000 - 2 0.957069 6.78085e-06 - 2 104.52 0.000414225 ----------------- Step 680000 ----- CPU = 10400.3959 (sec) ---------------- -TotEng = -3352.3995 KinEng = 644.8634 Temp = 298.8098 -PotEng = -3997.2629 E_bond = 1.6783 E_angle = 3.4906 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.9530 -E_coul = 27000.7701 E_long = -31777.1549 Press = -240.5485 -Volume = 11266.7840 + 2 0.957085 5.33662e-06 + 2 104.52 0.000559241 +---------------- Step 680000 ----- CPU = 6468.6968 (sec) ---------------- +TotEng = -3299.5146 KinEng = 656.6951 Temp = 304.2923 +PotEng = -3956.2097 E_bond = 0.9154 E_angle = 1.2532 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.7754 +E_coul = 27063.3667 E_long = -31748.5205 Press = -412.5823 +Volume = 10936.7895 SHAKE stats (type/ave/delta) on step 685000 - 2 0.956995 4.86134e-06 - 2 104.52 0.000407543 ----------------- Step 685000 ----- CPU = 10467.7206 (sec) ---------------- -TotEng = -3346.2831 KinEng = 645.2696 Temp = 298.9980 -PotEng = -3991.5527 E_bond = 1.2897 E_angle = 2.3908 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.0254 -E_coul = 27080.1500 E_long = -31779.4086 Press = -1077.6680 -Volume = 10800.4315 + 2 0.957027 5.84157e-06 + 2 104.52 0.000498907 +---------------- Step 685000 ----- CPU = 6515.5555 (sec) ---------------- +TotEng = -3245.6792 KinEng = 677.1086 Temp = 313.7513 +PotEng = -3922.7879 E_bond = 1.8857 E_angle = 1.5997 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.4780 +E_coul = 27150.4481 E_long = -31751.1993 Press = -948.9467 +Volume = 10910.0443 SHAKE stats (type/ave/delta) on step 690000 - 2 0.957041 1.23259e-05 - 2 104.52 0.0011563 ----------------- Step 690000 ----- CPU = 10532.7028 (sec) ---------------- -TotEng = -3346.1033 KinEng = 620.6562 Temp = 287.5929 -PotEng = -3966.7594 E_bond = 0.3483 E_angle = 1.2544 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4416 -E_coul = 27068.8724 E_long = -31780.6760 Press = 198.2012 -Volume = 10728.7489 + 2 0.957057 7.59877e-06 + 2 104.52 0.000648997 +---------------- Step 690000 ----- CPU = 6563.8160 (sec) ---------------- +TotEng = -3266.4999 KinEng = 680.2928 Temp = 315.2267 +PotEng = -3946.7926 E_bond = 1.2381 E_angle = 1.7512 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.4302 +E_coul = 27028.2841 E_long = -31749.4963 Press = 1136.1953 +Volume = 10891.9249 SHAKE stats (type/ave/delta) on step 695000 - 2 0.956994 1.31339e-05 - 2 104.52 0.000769761 ----------------- Step 695000 ----- CPU = 10598.0952 (sec) ---------------- -TotEng = -3311.9761 KinEng = 652.2509 Temp = 302.2330 -PotEng = -3964.2270 E_bond = 0.5864 E_angle = 1.3729 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.6602 -E_coul = 27012.1907 E_long = -31778.0372 Press = 1285.9818 -Volume = 10796.0717 + 2 0.95699 4.38583e-06 + 2 104.52 0.000384228 +---------------- Step 695000 ----- CPU = 6612.6543 (sec) ---------------- +TotEng = -3362.6284 KinEng = 602.3918 Temp = 279.1298 +PotEng = -3965.0202 E_bond = 2.1458 E_angle = 0.4800 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.9260 +E_coul = 27078.4553 E_long = -31747.0273 Press = -730.5239 +Volume = 10831.6002 SHAKE stats (type/ave/delta) on step 700000 - 2 0.956999 5.96961e-06 - 2 104.52 0.000481186 ----------------- Step 700000 ----- CPU = 10664.8542 (sec) ---------------- -TotEng = -3276.7485 KinEng = 666.6969 Temp = 308.9268 -PotEng = -3943.4454 E_bond = 1.4007 E_angle = 4.1203 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.1011 -E_coul = 27102.9077 E_long = -31774.9753 Press = -459.8433 -Volume = 11155.8544 + 2 0.956995 9.47249e-06 + 2 104.52 0.000828394 +---------------- Step 700000 ----- CPU = 6661.2813 (sec) ---------------- +TotEng = -3239.5356 KinEng = 626.8581 Temp = 290.4667 +PotEng = -3866.3937 E_bond = 1.1211 E_angle = 0.6127 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.5220 +E_coul = 27186.6377 E_long = -31751.2871 Press = -468.1616 +Volume = 11153.5790 SHAKE stats (type/ave/delta) on step 705000 - 2 0.957024 5.39811e-06 - 2 104.52 0.000509157 ----------------- Step 705000 ----- CPU = 10742.6441 (sec) ---------------- -TotEng = -3314.5821 KinEng = 647.8850 Temp = 300.2099 -PotEng = -3962.4670 E_bond = 0.4848 E_angle = 1.6379 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9951 -E_coul = 27075.1886 E_long = -31778.7734 Press = -130.4096 -Volume = 11180.9360 + 2 0.957013 1.80953e-05 + 2 104.52 0.00130776 +---------------- Step 705000 ----- CPU = 6708.6908 (sec) ---------------- +TotEng = -3336.0279 KinEng = 620.8482 Temp = 287.6819 +PotEng = -3956.8762 E_bond = 0.6686 E_angle = 0.5777 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5928 +E_coul = 27037.7003 E_long = -31749.4156 Press = 84.8595 +Volume = 10958.7113 SHAKE stats (type/ave/delta) on step 710000 - 2 0.956953 6.99658e-06 - 2 104.52 0.00071691 ----------------- Step 710000 ----- CPU = 10812.4347 (sec) ---------------- -TotEng = -3282.9240 KinEng = 654.8521 Temp = 303.4383 -PotEng = -3937.7761 E_bond = 0.9275 E_angle = 2.3088 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8751 -E_coul = 27113.7114 E_long = -31776.5989 Press = -312.5397 -Volume = 11219.9820 + 2 0.956967 6.01507e-06 + 2 104.52 0.000533466 +---------------- Step 710000 ----- CPU = 6755.7059 (sec) ---------------- +TotEng = -3203.9342 KinEng = 699.5515 Temp = 324.1506 +PotEng = -3903.4857 E_bond = 1.1967 E_angle = 2.1301 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 660.5184 +E_coul = 27182.9993 E_long = -31750.3302 Press = -783.2804 +Volume = 10993.9650 SHAKE stats (type/ave/delta) on step 715000 - 2 0.956977 1.13833e-05 - 2 104.52 0.000843884 ----------------- Step 715000 ----- CPU = 10888.3459 (sec) ---------------- -TotEng = -3300.8633 KinEng = 646.5943 Temp = 299.6119 -PotEng = -3947.4577 E_bond = 0.9060 E_angle = 0.5970 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.6684 -E_coul = 27135.3392 E_long = -31776.9682 Press = -799.8216 -Volume = 10941.4097 + 2 0.956955 9.78753e-06 + 2 104.52 0.000560437 +---------------- Step 715000 ----- CPU = 6803.5467 (sec) ---------------- +TotEng = -3309.1298 KinEng = 629.3026 Temp = 291.5994 +PotEng = -3938.4324 E_bond = 1.0236 E_angle = 1.7291 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1114 +E_coul = 27052.2456 E_long = -31751.5421 Press = 823.8978 +Volume = 10802.3231 SHAKE stats (type/ave/delta) on step 720000 - 2 0.957029 5.50702e-06 - 2 104.52 0.000589643 ----------------- Step 720000 ----- CPU = 10969.1711 (sec) ---------------- -TotEng = -3276.7866 KinEng = 622.3628 Temp = 288.3837 -PotEng = -3899.1494 E_bond = 0.8673 E_angle = 1.3989 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7289 -E_coul = 27144.6287 E_long = -31780.7731 Press = 545.7895 -Volume = 10802.7050 + 2 0.956972 6.23556e-06 + 2 104.52 0.000407231 +---------------- Step 720000 ----- CPU = 6851.9663 (sec) ---------------- +TotEng = -3304.1832 KinEng = 638.6930 Temp = 295.9507 +PotEng = -3942.8762 E_bond = 0.2543 E_angle = 1.7194 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.6239 +E_coul = 27041.6600 E_long = -31747.1338 Press = 343.9019 +Volume = 11015.9313 SHAKE stats (type/ave/delta) on step 725000 - 2 0.956957 1.36413e-05 - 2 104.52 0.00107384 ----------------- Step 725000 ----- CPU = 11047.4903 (sec) ---------------- -TotEng = -3345.4539 KinEng = 617.4059 Temp = 286.0869 -PotEng = -3962.8598 E_bond = 0.3239 E_angle = 0.6837 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.0549 -E_coul = 27053.7498 E_long = -31778.6721 Press = 329.4723 -Volume = 10829.0575 + 2 0.957004 7.96251e-06 + 2 104.52 0.000595524 +---------------- Step 725000 ----- CPU = 6899.1903 (sec) ---------------- +TotEng = -3249.2295 KinEng = 661.3650 Temp = 306.4562 +PotEng = -3910.5945 E_bond = 0.6570 E_angle = 0.5494 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.4656 +E_coul = 27118.4817 E_long = -31752.7483 Press = -276.9209 +Volume = 11197.0617 SHAKE stats (type/ave/delta) on step 730000 - 2 0.956996 6.4883e-06 - 2 104.52 0.000534519 ----------------- Step 730000 ----- CPU = 11115.5826 (sec) ---------------- -TotEng = -3328.9032 KinEng = 615.1915 Temp = 285.0608 -PotEng = -3944.0947 E_bond = 0.5651 E_angle = 2.6462 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.5551 -E_coul = 27100.5319 E_long = -31781.3930 Press = 298.2847 -Volume = 10879.5150 + 2 0.956982 4.54289e-06 + 2 104.52 0.00046674 +---------------- Step 730000 ----- CPU = 6946.5425 (sec) ---------------- +TotEng = -3335.2436 KinEng = 636.4961 Temp = 294.9327 +PotEng = -3971.7397 E_bond = 0.2572 E_angle = 0.6155 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5881 +E_coul = 27004.2697 E_long = -31749.4701 Press = 1141.3588 +Volume = 10724.2250 SHAKE stats (type/ave/delta) on step 735000 - 2 0.957008 4.87226e-06 - 2 104.52 0.000394498 ----------------- Step 735000 ----- CPU = 11198.4258 (sec) ---------------- -TotEng = -3344.7480 KinEng = 669.6967 Temp = 310.3168 -PotEng = -4014.4447 E_bond = 0.6890 E_angle = 1.8356 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 817.0188 -E_coul = 26944.1316 E_long = -31778.1197 Press = 1099.3018 -Volume = 10791.0782 + 2 0.956971 8.33711e-06 + 2 104.52 0.000749582 +---------------- Step 735000 ----- CPU = 6993.2661 (sec) ---------------- +TotEng = -3348.5696 KinEng = 619.5811 Temp = 287.0948 +PotEng = -3968.1507 E_bond = 0.1054 E_angle = 0.4010 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.4465 +E_coul = 27014.5769 E_long = -31749.6805 Press = 135.0270 +Volume = 11133.2019 SHAKE stats (type/ave/delta) on step 740000 - 2 0.95696 1.1915e-05 - 2 104.52 0.000937994 ----------------- Step 740000 ----- CPU = 11274.7029 (sec) ---------------- -TotEng = -3326.3665 KinEng = 645.0964 Temp = 298.9178 -PotEng = -3971.4629 E_bond = 0.3573 E_angle = 1.0019 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.0820 -E_coul = 27013.5011 E_long = -31780.4052 Press = 899.9352 -Volume = 11027.1940 + 2 0.956949 1.21608e-05 + 2 104.52 0.00111466 +---------------- Step 740000 ----- CPU = 7041.2368 (sec) ---------------- +TotEng = -3301.7043 KinEng = 641.3456 Temp = 297.1798 +PotEng = -3943.0499 E_bond = 0.5974 E_angle = 0.8212 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3114 +E_coul = 27095.0211 E_long = -31748.8010 Press = -677.0484 +Volume = 11213.7801 SHAKE stats (type/ave/delta) on step 745000 - 2 0.957014 9.77558e-06 - 2 104.52 0.000649609 ----------------- Step 745000 ----- CPU = 11358.9522 (sec) ---------------- -TotEng = -3244.6480 KinEng = 656.2699 Temp = 304.0953 -PotEng = -3900.9180 E_bond = 0.2134 E_angle = 4.3495 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.8937 -E_coul = 27183.1860 E_long = -31776.5606 Press = -1127.2610 -Volume = 11254.4146 + 2 0.957021 7.47766e-06 + 2 104.52 0.00063664 +---------------- Step 745000 ----- CPU = 7089.8756 (sec) ---------------- +TotEng = -3264.5194 KinEng = 658.8428 Temp = 305.2875 +PotEng = -3923.3623 E_bond = 1.4170 E_angle = 3.0994 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9158 +E_coul = 27074.1056 E_long = -31747.9000 Press = 447.8739 +Volume = 10803.7247 SHAKE stats (type/ave/delta) on step 750000 - 2 0.957014 6.83458e-06 - 2 104.52 0.000450454 ----------------- Step 750000 ----- CPU = 11425.7259 (sec) ---------------- -TotEng = -3275.0825 KinEng = 644.0695 Temp = 298.4420 -PotEng = -3919.1520 E_bond = 2.9395 E_angle = 4.4922 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.2546 -E_coul = 27157.6997 E_long = -31773.5380 Press = -768.2566 -Volume = 10871.3222 + 2 0.956986 1.06217e-05 + 2 104.52 0.000860677 +---------------- Step 750000 ----- CPU = 7137.8218 (sec) ---------------- +TotEng = -3314.5405 KinEng = 631.6158 Temp = 292.6713 +PotEng = -3946.1564 E_bond = 1.0702 E_angle = 2.7879 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.3254 +E_coul = 27099.2430 E_long = -31750.5828 Press = -844.7934 +Volume = 11172.5913 SHAKE stats (type/ave/delta) on step 755000 - 2 0.956971 9.31092e-06 - 2 104.52 0.000802603 ----------------- Step 755000 ----- CPU = 11491.6086 (sec) ---------------- -TotEng = -3287.1220 KinEng = 671.8820 Temp = 311.3294 -PotEng = -3959.0041 E_bond = 1.1825 E_angle = 3.8821 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.3582 -E_coul = 27079.9386 E_long = -31774.3655 Press = -48.9487 -Volume = 10925.0148 + 2 0.956968 1.22411e-05 + 2 104.52 0.00123958 +---------------- Step 755000 ----- CPU = 7182.9775 (sec) ---------------- +TotEng = -3215.8844 KinEng = 654.9866 Temp = 303.5006 +PotEng = -3870.8709 E_bond = 1.6124 E_angle = 2.3381 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.0602 +E_coul = 27170.6729 E_long = -31748.5544 Press = -35.2676 +Volume = 10957.7833 SHAKE stats (type/ave/delta) on step 760000 - 2 0.957013 7.59364e-06 - 2 104.52 0.000647406 ----------------- Step 760000 ----- CPU = 11575.6154 (sec) ---------------- -TotEng = -3327.2780 KinEng = 643.0078 Temp = 297.9500 -PotEng = -3970.2858 E_bond = 2.1543 E_angle = 2.5984 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.9375 -E_coul = 27040.6772 E_long = -31776.6532 Press = 274.1884 -Volume = 10883.0442 + 2 0.957024 7.59313e-06 + 2 104.52 0.000505942 +---------------- Step 760000 ----- CPU = 7228.4954 (sec) ---------------- +TotEng = -3304.0986 KinEng = 618.1804 Temp = 286.4457 +PotEng = -3922.2790 E_bond = 1.6288 E_angle = 1.6763 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.5013 +E_coul = 27084.6341 E_long = -31747.7194 Press = -59.5795 +Volume = 10958.6297 SHAKE stats (type/ave/delta) on step 765000 - 2 0.957027 6.43931e-06 - 2 104.52 0.000507806 ----------------- Step 765000 ----- CPU = 11659.3292 (sec) ---------------- -TotEng = -3318.3888 KinEng = 645.8528 Temp = 299.2683 -PotEng = -3964.2416 E_bond = 2.5518 E_angle = 2.6442 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.8710 -E_coul = 27052.1515 E_long = -31776.4602 Press = 323.0060 -Volume = 10890.4353 + 2 0.95704 1.25127e-05 + 2 104.52 0.00107005 +---------------- Step 765000 ----- CPU = 7273.9114 (sec) ---------------- +TotEng = -3317.0756 KinEng = 619.5455 Temp = 287.0783 +PotEng = -3936.6211 E_bond = 1.2449 E_angle = 1.5052 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.5805 +E_coul = 27115.5999 E_long = -31746.5516 Press = -1051.7079 +Volume = 11110.1048 SHAKE stats (type/ave/delta) on step 770000 - 2 0.956993 6.56841e-06 - 2 104.52 0.000666734 ----------------- Step 770000 ----- CPU = 11729.0790 (sec) ---------------- -TotEng = -3283.3802 KinEng = 619.5782 Temp = 287.0934 -PotEng = -3902.9584 E_bond = 2.2106 E_angle = 1.9107 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8007 -E_coul = 27125.0527 E_long = -31778.9330 Press = 684.0979 -Volume = 10814.9995 + 2 0.957009 4.9976e-06 + 2 104.52 0.000386271 +---------------- Step 770000 ----- CPU = 7319.5891 (sec) ---------------- +TotEng = -3319.6891 KinEng = 654.1314 Temp = 303.1043 +PotEng = -3973.8205 E_bond = 0.5051 E_angle = 1.9650 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.5178 +E_coul = 27042.2133 E_long = -31748.0218 Press = -259.0872 +Volume = 10926.2435 SHAKE stats (type/ave/delta) on step 775000 - 2 0.956996 9.77018e-06 - 2 104.52 0.000642111 ----------------- Step 775000 ----- CPU = 11810.9176 (sec) ---------------- -TotEng = -3274.0087 KinEng = 649.4814 Temp = 300.9496 -PotEng = -3923.4901 E_bond = 0.7792 E_angle = 0.4509 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5793 -E_coul = 27114.1867 E_long = -31779.4862 Press = 570.2187 -Volume = 10709.6615 + 2 0.956967 6.96725e-06 + 2 104.52 0.000806431 +---------------- Step 775000 ----- CPU = 7364.6157 (sec) ---------------- +TotEng = -3293.1712 KinEng = 665.6188 Temp = 308.4272 +PotEng = -3958.7899 E_bond = 1.4878 E_angle = 0.8521 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.9031 +E_coul = 27031.3626 E_long = -31749.3956 Press = 332.8294 +Volume = 11070.0613 SHAKE stats (type/ave/delta) on step 780000 - 2 0.957012 4.50898e-06 - 2 104.52 0.000440536 ----------------- Step 780000 ----- CPU = 11876.0495 (sec) ---------------- -TotEng = -3348.2655 KinEng = 608.3375 Temp = 281.8848 -PotEng = -3956.6030 E_bond = 2.4979 E_angle = 1.2530 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.9233 -E_coul = 27127.9426 E_long = -31779.2197 Press = -1622.5835 -Volume = 11209.7661 + 2 0.956988 1.29874e-05 + 2 104.52 0.00100738 +---------------- Step 780000 ----- CPU = 7412.7979 (sec) ---------------- +TotEng = -3324.9398 KinEng = 616.0863 Temp = 285.4754 +PotEng = -3941.0261 E_bond = 0.9600 E_angle = 1.0787 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.3995 +E_coul = 27035.7805 E_long = -31751.2449 Press = 454.0434 +Volume = 11005.2030 SHAKE stats (type/ave/delta) on step 785000 - 2 0.956997 8.05928e-06 - 2 104.52 0.000778054 ----------------- Step 785000 ----- CPU = 11941.1744 (sec) ---------------- -TotEng = -3357.3625 KinEng = 644.0824 Temp = 298.4479 -PotEng = -4001.4449 E_bond = 4.4984 E_angle = 2.1560 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0299 -E_coul = 27025.3178 E_long = -31778.4470 Press = -644.4824 -Volume = 10974.6567 + 2 0.957042 5.47055e-06 + 2 104.52 0.000486694 +---------------- Step 785000 ----- CPU = 7460.8998 (sec) ---------------- +TotEng = -3322.2757 KinEng = 659.8501 Temp = 305.7542 +PotEng = -3982.1258 E_bond = 0.7504 E_angle = 0.5964 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 836.0845 +E_coul = 26928.2681 E_long = -31747.8252 Press = 2103.4904 +Volume = 10701.4816 SHAKE stats (type/ave/delta) on step 790000 - 2 0.95697 5.91338e-06 - 2 104.52 0.000448177 ----------------- Step 790000 ----- CPU = 12028.4715 (sec) ---------------- -TotEng = -3326.6356 KinEng = 656.9728 Temp = 304.4209 -PotEng = -3983.6084 E_bond = 2.5278 E_angle = 2.1698 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2015 -E_coul = 27022.1523 E_long = -31775.6599 Press = 678.2474 -Volume = 10772.0767 + 2 0.956994 5.79006e-06 + 2 104.52 0.00042675 +---------------- Step 790000 ----- CPU = 7509.6379 (sec) ---------------- +TotEng = -3271.3012 KinEng = 641.0047 Temp = 297.0218 +PotEng = -3912.3059 E_bond = 0.8441 E_angle = 0.3909 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.4676 +E_coul = 27090.2440 E_long = -31749.2525 Press = 162.9346 +Volume = 11128.7761 SHAKE stats (type/ave/delta) on step 795000 - 2 0.956956 8.95648e-06 - 2 104.52 0.000824247 ----------------- Step 795000 ----- CPU = 12116.3206 (sec) ---------------- -TotEng = -3315.4562 KinEng = 657.4401 Temp = 304.6375 -PotEng = -3972.8963 E_bond = 0.5548 E_angle = 0.9735 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.4344 -E_coul = 27014.9904 E_long = -31777.8494 Press = 785.3009 -Volume = 10844.9358 + 2 0.956926 4.57708e-06 + 2 104.52 0.000379294 +---------------- Step 795000 ----- CPU = 7557.3948 (sec) ---------------- +TotEng = -3392.2602 KinEng = 610.4987 Temp = 282.8863 +PotEng = -4002.7589 E_bond = 0.8736 E_angle = 1.0401 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.8760 +E_coul = 26981.1659 E_long = -31750.7146 Press = -225.8554 +Volume = 10995.4699 SHAKE stats (type/ave/delta) on step 800000 - 2 0.956993 8.77578e-06 - 2 104.52 0.000890552 ----------------- Step 800000 ----- CPU = 12190.9126 (sec) ---------------- -TotEng = -3329.9635 KinEng = 637.1835 Temp = 295.2512 -PotEng = -3967.1470 E_bond = 1.7150 E_angle = 1.4880 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.9191 -E_coul = 27060.9512 E_long = -31780.2202 Press = -39.4198 -Volume = 11107.3767 + 2 0.957005 1.1171e-05 + 2 104.52 0.000857159 +---------------- Step 800000 ----- CPU = 7606.1906 (sec) ---------------- +TotEng = -3317.0813 KinEng = 630.2326 Temp = 292.0304 +PotEng = -3947.3139 E_bond = 1.9651 E_angle = 1.6042 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.8139 +E_coul = 27080.9725 E_long = -31748.6695 Press = -545.7723 +Volume = 10947.6581 SHAKE stats (type/ave/delta) on step 805000 - 2 0.95705 9.69588e-06 - 2 104.52 0.000689837 ----------------- Step 805000 ----- CPU = 12280.7661 (sec) ---------------- -TotEng = -3273.5503 KinEng = 642.1678 Temp = 297.5608 -PotEng = -3915.7181 E_bond = 0.2986 E_angle = 4.1420 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.1920 -E_coul = 27144.7840 E_long = -31777.1347 Press = 111.9183 -Volume = 10885.0083 + 2 0.956974 6.42454e-06 + 2 104.52 0.000443676 +---------------- Step 805000 ----- CPU = 7653.7796 (sec) ---------------- +TotEng = -3356.8272 KinEng = 615.2014 Temp = 285.0654 +PotEng = -3972.0287 E_bond = 1.8350 E_angle = 1.8154 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.9761 +E_coul = 27008.0621 E_long = -31748.7172 Press = 231.6188 +Volume = 10892.0773 SHAKE stats (type/ave/delta) on step 810000 - 2 0.956978 8.61161e-06 - 2 104.52 0.000775012 ----------------- Step 810000 ----- CPU = 12352.4724 (sec) ---------------- -TotEng = -3315.8802 KinEng = 634.4860 Temp = 294.0012 -PotEng = -3950.3662 E_bond = 2.7854 E_angle = 1.1728 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.7287 -E_coul = 27055.6267 E_long = -31779.6797 Press = 468.0684 -Volume = 10960.1106 + 2 0.956982 4.99828e-06 + 2 104.52 0.000475982 +---------------- Step 810000 ----- CPU = 7701.9195 (sec) ---------------- +TotEng = -3275.1514 KinEng = 628.6004 Temp = 291.2740 +PotEng = -3903.7518 E_bond = 1.7863 E_angle = 3.2397 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9635 +E_coul = 27101.0239 E_long = -31748.7653 Press = 253.9156 +Volume = 11066.3777 SHAKE stats (type/ave/delta) on step 815000 - 2 0.957029 6.01988e-06 - 2 104.52 0.000434445 ----------------- Step 815000 ----- CPU = 12427.6696 (sec) ---------------- -TotEng = -3249.4442 KinEng = 662.0495 Temp = 306.7733 -PotEng = -3911.4937 E_bond = 1.8485 E_angle = 2.1787 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.8896 -E_coul = 27080.3025 E_long = -31775.7131 Press = 916.6311 -Volume = 11075.8099 + 2 0.956978 9.94591e-06 + 2 104.52 0.000736322 +---------------- Step 815000 ----- CPU = 7749.9145 (sec) ---------------- +TotEng = -3225.6269 KinEng = 678.4068 Temp = 314.3528 +PotEng = -3904.0337 E_bond = 0.8450 E_angle = 3.2921 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.2149 +E_coul = 27158.3964 E_long = -31749.7821 Press = -1206.7049 +Volume = 11272.2381 SHAKE stats (type/ave/delta) on step 820000 - 2 0.956928 1.41802e-05 - 2 104.52 0.00146321 ----------------- Step 820000 ----- CPU = 12491.5211 (sec) ---------------- -TotEng = -3283.2355 KinEng = 660.1671 Temp = 305.9011 -PotEng = -3943.4026 E_bond = 1.2802 E_angle = 1.2660 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.9764 -E_coul = 27063.2311 E_long = -31776.1563 Press = 573.1803 -Volume = 11149.0808 + 2 0.956994 8.85427e-06 + 2 104.52 0.000600927 +---------------- Step 820000 ----- CPU = 7797.8115 (sec) ---------------- +TotEng = -3325.7576 KinEng = 649.7833 Temp = 301.0896 +PotEng = -3975.5409 E_bond = 2.8013 E_angle = 1.6048 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.7298 +E_coul = 26958.8263 E_long = -31749.5033 Press = 1358.4764 +Volume = 10817.7623 SHAKE stats (type/ave/delta) on step 825000 - 2 0.957017 4.69156e-06 - 2 104.52 0.000451694 ----------------- Step 825000 ----- CPU = 12565.3212 (sec) ---------------- -TotEng = -3220.3365 KinEng = 671.5010 Temp = 311.1529 -PotEng = -3891.8375 E_bond = 1.7019 E_angle = 3.2988 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.5221 -E_coul = 27186.5894 E_long = -31775.9496 Press = -834.6979 -Volume = 11165.0087 + 2 0.956996 1.06735e-05 + 2 104.52 0.00105854 +---------------- Step 825000 ----- CPU = 7846.1700 (sec) ---------------- +TotEng = -3330.0029 KinEng = 644.2169 Temp = 298.5103 +PotEng = -3974.2199 E_bond = 2.5489 E_angle = 1.3481 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1782 +E_coul = 27027.6880 E_long = -31748.9830 Press = -195.3031 +Volume = 11060.1174 SHAKE stats (type/ave/delta) on step 830000 - 2 0.95699 6.49607e-06 - 2 104.52 0.000501176 ----------------- Step 830000 ----- CPU = 12630.2863 (sec) ---------------- -TotEng = -3315.2544 KinEng = 656.9038 Temp = 304.3890 -PotEng = -3972.1582 E_bond = 2.8373 E_angle = 2.4874 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5953 -E_coul = 27061.5277 E_long = -31779.6058 Press = 280.2146 -Volume = 10752.4082 + 2 0.95709 1.01842e-05 + 2 104.52 0.00133591 +---------------- Step 830000 ----- CPU = 7894.8432 (sec) ---------------- +TotEng = -3275.9698 KinEng = 667.0024 Temp = 309.0683 +PotEng = -3942.9721 E_bond = 2.7150 E_angle = 3.0213 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8114 +E_coul = 27040.5847 E_long = -31752.1045 Press = 793.8005 +Volume = 10870.3224 SHAKE stats (type/ave/delta) on step 835000 - 2 0.95699 4.65602e-06 - 2 104.52 0.000335583 ----------------- Step 835000 ----- CPU = 12695.9822 (sec) ---------------- -TotEng = -3352.8519 KinEng = 629.6654 Temp = 291.7675 -PotEng = -3982.5173 E_bond = 1.3922 E_angle = 2.2887 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.0649 -E_coul = 27090.3749 E_long = -31779.6380 Press = -1026.4313 -Volume = 11079.9333 + 2 0.957002 5.89592e-06 + 2 104.52 0.00043172 +---------------- Step 835000 ----- CPU = 7943.2207 (sec) ---------------- +TotEng = -3292.3968 KinEng = 632.6475 Temp = 293.1493 +PotEng = -3925.0442 E_bond = 1.0038 E_angle = 2.0715 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2131 +E_coul = 27080.6206 E_long = -31747.9532 Press = 438.7549 +Volume = 10802.4147 SHAKE stats (type/ave/delta) on step 840000 - 2 0.956984 7.27376e-06 - 2 104.52 0.000500495 ----------------- Step 840000 ----- CPU = 12775.2360 (sec) ---------------- -TotEng = -3246.3660 KinEng = 674.7029 Temp = 312.6365 -PotEng = -3921.0688 E_bond = 1.5920 E_angle = 1.0963 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6052 -E_coul = 27141.0092 E_long = -31777.3716 Press = -486.2335 -Volume = 11071.9947 + 2 0.95707 7.07116e-06 + 2 104.52 0.00051756 +---------------- Step 840000 ----- CPU = 7991.2113 (sec) ---------------- +TotEng = -3338.6207 KinEng = 649.0296 Temp = 300.7403 +PotEng = -3987.6503 E_bond = 0.8709 E_angle = 1.9753 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1378 +E_coul = 27000.4647 E_long = -31750.0990 Press = 469.8851 +Volume = 10869.1357 SHAKE stats (type/ave/delta) on step 845000 - 2 0.956998 7.27932e-06 - 2 104.52 0.000528287 ----------------- Step 845000 ----- CPU = 12852.9482 (sec) ---------------- -TotEng = -3326.8015 KinEng = 605.6684 Temp = 280.6481 -PotEng = -3932.4699 E_bond = 2.7549 E_angle = 0.6992 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 676.7160 -E_coul = 27165.6401 E_long = -31778.2801 Press = -994.5167 -Volume = 11086.9740 + 2 0.956966 6.54658e-06 + 2 104.52 0.000857792 +---------------- Step 845000 ----- CPU = 8039.7410 (sec) ---------------- +TotEng = -3292.6314 KinEng = 664.4836 Temp = 307.9012 +PotEng = -3957.1150 E_bond = 2.4086 E_angle = 1.3772 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.5611 +E_coul = 27036.6919 E_long = -31748.1539 Press = -20.2013 +Volume = 11016.8594 SHAKE stats (type/ave/delta) on step 850000 - 2 0.957048 7.8671e-06 - 2 104.52 0.000772564 ----------------- Step 850000 ----- CPU = 12915.9652 (sec) ---------------- -TotEng = -3236.2572 KinEng = 669.0224 Temp = 310.0044 -PotEng = -3905.2797 E_bond = 1.2067 E_angle = 1.7938 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 645.0283 -E_coul = 27223.7141 E_long = -31777.0226 Press = -1331.2537 -Volume = 10864.2260 + 2 0.956968 1.25966e-05 + 2 104.52 0.00112175 +---------------- Step 850000 ----- CPU = 8088.6078 (sec) ---------------- +TotEng = -3357.4936 KinEng = 631.4438 Temp = 292.5916 +PotEng = -3988.9375 E_bond = 0.1170 E_angle = 0.3475 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.8836 +E_coul = 26974.5028 E_long = -31751.7884 Press = 535.6827 +Volume = 10882.5985 SHAKE stats (type/ave/delta) on step 855000 - 2 0.957032 6.89017e-06 - 2 104.52 0.000512029 ----------------- Step 855000 ----- CPU = 12986.1335 (sec) ---------------- -TotEng = -3340.7941 KinEng = 628.4737 Temp = 291.2153 -PotEng = -3969.2678 E_bond = 0.6800 E_angle = 2.0271 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.6106 -E_coul = 27040.0476 E_long = -31781.6332 Press = 58.8913 -Volume = 11236.1007 + 2 0.95703 7.33474e-06 + 2 104.52 0.000724181 +---------------- Step 855000 ----- CPU = 8136.4569 (sec) ---------------- +TotEng = -3265.0943 KinEng = 640.7768 Temp = 296.9162 +PotEng = -3905.8711 E_bond = 0.8002 E_angle = 1.2900 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.2094 +E_coul = 27171.5601 E_long = -31750.7308 Press = -842.2962 +Volume = 10882.7476 SHAKE stats (type/ave/delta) on step 860000 - 2 0.956995 4.68715e-06 - 2 104.52 0.000427743 ----------------- Step 860000 ----- CPU = 13065.7116 (sec) ---------------- -TotEng = -3358.3186 KinEng = 624.1288 Temp = 289.2021 -PotEng = -3982.4475 E_bond = 1.7388 E_angle = 0.4944 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.2571 -E_coul = 27059.7342 E_long = -31779.6720 Press = -622.7685 -Volume = 11054.3217 + 2 0.956961 5.36148e-06 + 2 104.52 0.000583472 +---------------- Step 860000 ----- CPU = 8184.4503 (sec) ---------------- +TotEng = -3264.7582 KinEng = 666.6241 Temp = 308.8931 +PotEng = -3931.3823 E_bond = 1.5883 E_angle = 2.9065 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.2039 +E_coul = 27051.9017 E_long = -31749.9827 Press = 859.6823 +Volume = 10820.9442 SHAKE stats (type/ave/delta) on step 865000 - 2 0.956944 7.37254e-06 - 2 104.52 0.00063208 ----------------- Step 865000 ----- CPU = 13133.5838 (sec) ---------------- -TotEng = -3311.1186 KinEng = 667.9649 Temp = 309.5143 -PotEng = -3979.0835 E_bond = 1.5920 E_angle = 1.3707 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.6622 -E_coul = 27025.6603 E_long = -31774.3688 Press = 140.4964 -Volume = 11030.9371 + 2 0.956956 5.01127e-06 + 2 104.52 0.000391411 +---------------- Step 865000 ----- CPU = 8231.8512 (sec) ---------------- +TotEng = -3344.5553 KinEng = 617.9666 Temp = 286.3467 +PotEng = -3962.5218 E_bond = 0.8532 E_angle = 1.4982 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.0608 +E_coul = 27033.2940 E_long = -31748.2280 Press = -25.3232 +Volume = 11145.3123 SHAKE stats (type/ave/delta) on step 870000 - 2 0.956975 1.27826e-05 - 2 104.52 0.000685829 ----------------- Step 870000 ----- CPU = 13213.1611 (sec) ---------------- -TotEng = -3247.5819 KinEng = 665.9022 Temp = 308.5586 -PotEng = -3913.4841 E_bond = 0.9804 E_angle = 1.1729 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3766 -E_coul = 27146.4837 E_long = -31779.4977 Press = -111.0690 -Volume = 10871.4291 + 2 0.95703 4.62546e-06 + 2 104.52 0.00045099 +---------------- Step 870000 ----- CPU = 8279.5947 (sec) ---------------- +TotEng = -3338.5874 KinEng = 629.0675 Temp = 291.4905 +PotEng = -3967.6548 E_bond = 1.4311 E_angle = 2.3215 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.5399 +E_coul = 27102.7609 E_long = -31748.7082 Press = -948.9243 +Volume = 10711.8301 SHAKE stats (type/ave/delta) on step 875000 - 2 0.956982 8.42058e-06 - 2 104.52 0.0005043 ----------------- Step 875000 ----- CPU = 13287.1163 (sec) ---------------- -TotEng = -3272.9766 KinEng = 622.6508 Temp = 288.5172 -PotEng = -3895.6274 E_bond = 1.4485 E_angle = 0.7156 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.9986 -E_coul = 27176.5141 E_long = -31775.3041 Press = 225.7965 -Volume = 10820.8404 + 2 0.956995 1.04645e-05 + 2 104.52 0.00100717 +---------------- Step 875000 ----- CPU = 8328.0617 (sec) ---------------- +TotEng = -3299.4349 KinEng = 626.1161 Temp = 290.1229 +PotEng = -3925.5511 E_bond = 1.0107 E_angle = 0.5406 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.7802 +E_coul = 27126.1372 E_long = -31751.0197 Press = -868.4797 +Volume = 10973.8065 SHAKE stats (type/ave/delta) on step 880000 - 2 0.956993 5.5117e-06 - 2 104.52 0.000481821 ----------------- Step 880000 ----- CPU = 13349.6867 (sec) ---------------- -TotEng = -3259.3719 KinEng = 639.3910 Temp = 296.2741 -PotEng = -3898.7629 E_bond = 0.8487 E_angle = 1.0514 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.0748 -E_coul = 27169.3510 E_long = -31777.0888 Press = 32.2266 -Volume = 10937.7801 + 2 0.95699 7.36131e-06 + 2 104.52 0.000806109 +---------------- Step 880000 ----- CPU = 8374.0065 (sec) ---------------- +TotEng = -3325.1700 KinEng = 613.5633 Temp = 284.3063 +PotEng = -3938.7333 E_bond = 0.7864 E_angle = 0.3899 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.2234 +E_coul = 27126.1696 E_long = -31749.3026 Press = -1453.2213 +Volume = 11180.3407 SHAKE stats (type/ave/delta) on step 885000 - 2 0.957037 5.24902e-06 - 2 104.52 0.00041119 ----------------- Step 885000 ----- CPU = 13434.9309 (sec) ---------------- -TotEng = -3309.9811 KinEng = 661.3490 Temp = 306.4487 -PotEng = -3971.3302 E_bond = 0.4860 E_angle = 0.3079 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.8026 -E_coul = 27096.8302 E_long = -31776.7568 Press = -856.2759 -Volume = 11101.7385 + 2 0.956967 5.54073e-06 + 2 104.52 0.000446312 +---------------- Step 885000 ----- CPU = 8420.1575 (sec) ---------------- +TotEng = -3292.8194 KinEng = 637.1613 Temp = 295.2409 +PotEng = -3929.9807 E_bond = 1.6056 E_angle = 0.6018 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.7654 +E_coul = 27133.1803 E_long = -31749.1339 Press = -670.7644 +Volume = 10719.3962 SHAKE stats (type/ave/delta) on step 890000 - 2 0.957008 6.81496e-06 - 2 104.52 0.000505079 ----------------- Step 890000 ----- CPU = 13496.9716 (sec) ---------------- -TotEng = -3291.4603 KinEng = 653.4769 Temp = 302.8010 -PotEng = -3944.9371 E_bond = 1.6249 E_angle = 2.0483 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.8233 -E_coul = 27159.4854 E_long = -31779.9190 Press = -1524.8378 -Volume = 11089.4970 + 2 0.957031 1.08877e-05 + 2 104.52 0.000802821 +---------------- Step 890000 ----- CPU = 8465.3203 (sec) ---------------- +TotEng = -3294.5653 KinEng = 654.8309 Temp = 303.4285 +PotEng = -3949.3962 E_bond = 0.1046 E_angle = 1.0099 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.6374 +E_coul = 27022.4730 E_long = -31750.6211 Press = 897.2952 +Volume = 10857.4022 SHAKE stats (type/ave/delta) on step 895000 - 2 0.956957 4.74951e-06 - 2 104.52 0.00038556 ----------------- Step 895000 ----- CPU = 13562.1686 (sec) ---------------- -TotEng = -3319.1459 KinEng = 651.4874 Temp = 301.8792 -PotEng = -3970.6333 E_bond = 1.8523 E_angle = 1.5662 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0089 -E_coul = 27077.4956 E_long = -31778.5564 Press = -357.8840 -Volume = 10906.2934 + 2 0.956972 5.83689e-06 + 2 104.52 0.000455875 +---------------- Step 895000 ----- CPU = 8511.1197 (sec) ---------------- +TotEng = -3219.3278 KinEng = 682.7989 Temp = 316.3879 +PotEng = -3902.1266 E_bond = 0.0782 E_angle = 1.3142 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.8396 +E_coul = 27149.6805 E_long = -31749.0392 Press = -231.3524 +Volume = 10936.9730 SHAKE stats (type/ave/delta) on step 900000 - 2 0.957053 4.52411e-06 - 2 104.52 0.000444001 ----------------- Step 900000 ----- CPU = 13633.4938 (sec) ---------------- -TotEng = -3349.9226 KinEng = 624.4620 Temp = 289.3564 -PotEng = -3974.3846 E_bond = 0.4560 E_angle = 2.5473 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4732 -E_coul = 27057.8510 E_long = -31778.7122 Press = 279.5168 -Volume = 10743.1438 + 2 0.957057 6.95178e-06 + 2 104.52 0.000467141 +---------------- Step 900000 ----- CPU = 8556.6857 (sec) ---------------- +TotEng = -3348.7606 KinEng = 650.6847 Temp = 301.5072 +PotEng = -3999.4454 E_bond = 0.8257 E_angle = 0.8161 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3405 +E_coul = 26989.7437 E_long = -31752.1714 Press = 85.1307 +Volume = 10855.6889 SHAKE stats (type/ave/delta) on step 905000 - 2 0.957028 6.69838e-06 - 2 104.52 0.000489453 ----------------- Step 905000 ----- CPU = 13705.0575 (sec) ---------------- -TotEng = -3293.8031 KinEng = 629.2046 Temp = 291.5540 -PotEng = -3923.0078 E_bond = 1.7791 E_angle = 2.5362 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6534 -E_coul = 27126.6383 E_long = -31780.6148 Press = -36.9527 -Volume = 10905.5020 + 2 0.956989 5.89327e-06 + 2 104.52 0.000593295 +---------------- Step 905000 ----- CPU = 8605.5177 (sec) ---------------- +TotEng = -3310.6806 KinEng = 679.2918 Temp = 314.7629 +PotEng = -3989.9723 E_bond = 0.6734 E_angle = 0.6144 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.2121 +E_coul = 27007.0512 E_long = -31750.5234 Press = -150.5613 +Volume = 10939.8222 SHAKE stats (type/ave/delta) on step 910000 - 2 0.957012 5.63025e-06 - 2 104.52 0.000444173 ----------------- Step 910000 ----- CPU = 13781.8734 (sec) ---------------- -TotEng = -3292.0840 KinEng = 637.5762 Temp = 295.4332 -PotEng = -3929.6602 E_bond = 0.8784 E_angle = 1.0087 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.9078 -E_coul = 27078.7046 E_long = -31778.1597 Press = 615.8851 -Volume = 11045.8971 + 2 0.956956 1.40157e-05 + 2 104.52 0.0011803 +---------------- Step 910000 ----- CPU = 8653.9921 (sec) ---------------- +TotEng = -3350.8048 KinEng = 611.2382 Temp = 283.2290 +PotEng = -3962.0430 E_bond = 0.7383 E_angle = 1.7722 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.1028 +E_coul = 27071.0844 E_long = -31749.7407 Press = -790.8559 +Volume = 11178.2647 SHAKE stats (type/ave/delta) on step 915000 - 2 0.95708 6.08671e-06 - 2 104.52 0.000418257 ----------------- Step 915000 ----- CPU = 13865.0307 (sec) ---------------- -TotEng = -3264.4348 KinEng = 663.4250 Temp = 307.4107 -PotEng = -3927.8598 E_bond = 1.4536 E_angle = 2.3074 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.0178 -E_coul = 27120.4816 E_long = -31778.1202 Press = -265.9038 -Volume = 11085.5316 + 2 0.957061 5.16174e-06 + 2 104.52 0.000428455 +---------------- Step 915000 ----- CPU = 8702.4820 (sec) ---------------- +TotEng = -3256.6797 KinEng = 645.0202 Temp = 298.8825 +PotEng = -3901.6999 E_bond = 0.3654 E_angle = 1.4657 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.4851 +E_coul = 27115.1323 E_long = -31747.1484 Press = -384.1868 +Volume = 11273.9067 SHAKE stats (type/ave/delta) on step 920000 - 2 0.95706 4.0759e-06 - 2 104.52 0.000415604 ----------------- Step 920000 ----- CPU = 13938.8815 (sec) ---------------- -TotEng = -3284.5620 KinEng = 652.7262 Temp = 302.4532 -PotEng = -3937.2882 E_bond = 2.1643 E_angle = 1.1655 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.4715 -E_coul = 27082.0509 E_long = -31777.1403 Press = 879.4568 -Volume = 10722.3957 + 2 0.95693 5.63115e-06 + 2 104.52 0.000428761 +---------------- Step 920000 ----- CPU = 8750.5320 (sec) ---------------- +TotEng = -3368.3104 KinEng = 612.0485 Temp = 283.6044 +PotEng = -3980.3590 E_bond = 0.2161 E_angle = 2.8173 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.9033 +E_coul = 26982.4493 E_long = -31749.7450 Press = 424.8949 +Volume = 10935.4055 SHAKE stats (type/ave/delta) on step 925000 - 2 0.957029 8.61134e-06 - 2 104.52 0.000567389 ----------------- Step 925000 ----- CPU = 14021.9021 (sec) ---------------- -TotEng = -3274.7318 KinEng = 650.6622 Temp = 301.4968 -PotEng = -3925.3940 E_bond = 0.6198 E_angle = 1.9354 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6046 -E_coul = 27119.3172 E_long = -31780.8710 Press = 40.2061 -Volume = 11045.1505 + 2 0.957013 4.68287e-06 + 2 104.52 0.000378121 +---------------- Step 925000 ----- CPU = 8798.3269 (sec) ---------------- +TotEng = -3346.5853 KinEng = 633.6014 Temp = 293.5913 +PotEng = -3980.1867 E_bond = 1.7335 E_angle = 1.6357 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.1793 +E_coul = 27003.6942 E_long = -31750.4295 Press = 71.0199 +Volume = 11124.9530 SHAKE stats (type/ave/delta) on step 930000 - 2 0.957033 4.8267e-06 - 2 104.52 0.000393796 ----------------- Step 930000 ----- CPU = 14094.8657 (sec) ---------------- -TotEng = -3349.8534 KinEng = 635.1308 Temp = 294.3000 -PotEng = -3984.9842 E_bond = 1.0293 E_angle = 0.4418 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.5332 -E_coul = 26984.9397 E_long = -31778.9281 Press = 1404.7679 -Volume = 10657.5277 + 2 0.957013 4.95115e-06 + 2 104.52 0.000413775 +---------------- Step 930000 ----- CPU = 8845.7591 (sec) ---------------- +TotEng = -3309.2995 KinEng = 663.8410 Temp = 307.6034 +PotEng = -3973.1405 E_bond = 2.2065 E_angle = 2.2822 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5372 +E_coul = 27054.8759 E_long = -31746.0423 Press = -616.1486 +Volume = 11073.3808 SHAKE stats (type/ave/delta) on step 935000 - 2 0.956972 9.18526e-06 - 2 104.52 0.000665163 ----------------- Step 935000 ----- CPU = 14160.1290 (sec) ---------------- -TotEng = -3316.8313 KinEng = 651.2808 Temp = 301.7834 -PotEng = -3968.1120 E_bond = 0.3834 E_angle = 1.3518 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1635 -E_coul = 27040.1399 E_long = -31781.1507 Press = 662.4314 -Volume = 10813.4618 + 2 0.957013 6.10098e-06 + 2 104.52 0.000499488 +---------------- Step 935000 ----- CPU = 8892.5183 (sec) ---------------- +TotEng = -3294.8398 KinEng = 669.2721 Temp = 310.1201 +PotEng = -3964.1119 E_bond = 0.5344 E_angle = 1.5386 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8980 +E_coul = 27063.2197 E_long = -31751.3025 Press = -489.4085 +Volume = 10916.5667 SHAKE stats (type/ave/delta) on step 940000 - 2 0.956959 7.51435e-06 - 2 104.52 0.000579225 ----------------- Step 940000 ----- CPU = 14242.5044 (sec) ---------------- -TotEng = -3324.2185 KinEng = 643.1345 Temp = 298.0087 -PotEng = -3967.3530 E_bond = 1.6812 E_angle = 1.0003 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2788 -E_coul = 27043.9846 E_long = -31777.2979 Press = 172.0204 -Volume = 10995.1463 + 2 0.957002 6.15593e-06 + 2 104.52 0.000669245 +---------------- Step 940000 ----- CPU = 8940.1551 (sec) ---------------- +TotEng = -3297.6425 KinEng = 635.0500 Temp = 294.2626 +PotEng = -3932.6925 E_bond = 0.7298 E_angle = 1.3492 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3294 +E_coul = 27094.6663 E_long = -31748.7672 Press = -718.7279 +Volume = 11188.4709 SHAKE stats (type/ave/delta) on step 945000 - 2 0.95706 7.039e-06 - 2 104.52 0.000490601 ----------------- Step 945000 ----- CPU = 14315.9367 (sec) ---------------- -TotEng = -3366.7450 KinEng = 607.5755 Temp = 281.5317 -PotEng = -3974.3205 E_bond = 0.5251 E_angle = 2.8691 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.5985 -E_coul = 27071.7832 E_long = -31779.0964 Press = -263.5585 -Volume = 10850.0356 + 2 0.957009 6.25747e-06 + 2 104.52 0.00059634 +---------------- Step 945000 ----- CPU = 8987.7187 (sec) ---------------- +TotEng = -3348.1151 KinEng = 659.9071 Temp = 305.7806 +PotEng = -4008.0222 E_bond = 0.4689 E_angle = 1.4316 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.9577 +E_coul = 26943.0428 E_long = -31753.9232 Press = 974.4571 +Volume = 10774.6546 SHAKE stats (type/ave/delta) on step 950000 - 2 0.956977 9.67771e-06 - 2 104.52 0.000747788 ----------------- Step 950000 ----- CPU = 14393.9545 (sec) ---------------- -TotEng = -3280.8787 KinEng = 677.6381 Temp = 313.9966 -PotEng = -3958.5168 E_bond = 3.4894 E_angle = 2.0131 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.4224 -E_coul = 27035.4157 E_long = -31777.8574 Press = 457.5542 -Volume = 11004.9410 + 2 0.957002 4.19974e-06 + 2 104.52 0.000408529 +---------------- Step 950000 ----- CPU = 9034.9730 (sec) ---------------- +TotEng = -3363.2005 KinEng = 622.2083 Temp = 288.3122 +PotEng = -3985.4088 E_bond = 0.2051 E_angle = 0.8525 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.8124 +E_coul = 27003.7151 E_long = -31746.9939 Press = 132.8915 +Volume = 10798.0596 SHAKE stats (type/ave/delta) on step 955000 - 2 0.957035 4.80767e-06 - 2 104.52 0.00047987 ----------------- Step 955000 ----- CPU = 14480.9994 (sec) ---------------- -TotEng = -3280.5234 KinEng = 675.9925 Temp = 313.2341 -PotEng = -3956.5159 E_bond = 2.8895 E_angle = 0.5471 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.6404 -E_coul = 27119.2116 E_long = -31780.8045 Press = -541.3977 -Volume = 10985.5790 + 2 0.956989 7.68745e-06 + 2 104.52 0.0005761 +---------------- Step 955000 ----- CPU = 9082.7996 (sec) ---------------- +TotEng = -3304.6832 KinEng = 665.2799 Temp = 308.2702 +PotEng = -3969.9631 E_bond = 0.5055 E_angle = 0.6547 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.6552 +E_coul = 27068.2388 E_long = -31750.0173 Press = -588.4915 +Volume = 10866.2659 SHAKE stats (type/ave/delta) on step 960000 - 2 0.957039 5.62975e-06 - 2 104.52 0.000433574 ----------------- Step 960000 ----- CPU = 14562.6169 (sec) ---------------- -TotEng = -3328.5185 KinEng = 623.8706 Temp = 289.0824 -PotEng = -3952.3891 E_bond = 2.4199 E_angle = 6.0610 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 645.5611 -E_coul = 27173.6397 E_long = -31780.0708 Press = -2245.6625 -Volume = 11146.4886 + 2 0.957005 5.34761e-06 + 2 104.52 0.000457009 +---------------- Step 960000 ----- CPU = 9130.6190 (sec) ---------------- +TotEng = -3248.1475 KinEng = 650.8504 Temp = 301.5840 +PotEng = -3898.9979 E_bond = 1.9342 E_angle = 1.1584 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.2072 +E_coul = 27117.9488 E_long = -31749.2465 Press = -56.7747 +Volume = 11168.0668 SHAKE stats (type/ave/delta) on step 965000 - 2 0.956959 1.2518e-05 - 2 104.52 0.000901139 ----------------- Step 965000 ----- CPU = 14641.6512 (sec) ---------------- -TotEng = -3283.6877 KinEng = 645.1513 Temp = 298.9432 -PotEng = -3928.8390 E_bond = 1.6444 E_angle = 3.7185 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 669.3023 -E_coul = 27174.4887 E_long = -31777.9928 Press = -1405.5745 -Volume = 10922.8295 + 2 0.956998 1.24095e-05 + 2 104.52 0.00115795 +---------------- Step 965000 ----- CPU = 9176.9385 (sec) ---------------- +TotEng = -3263.4647 KinEng = 668.3152 Temp = 309.6767 +PotEng = -3931.7799 E_bond = 1.7872 E_angle = 0.4104 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7528 +E_coul = 27092.7876 E_long = -31750.5179 Press = -356.7003 +Volume = 11181.8971 SHAKE stats (type/ave/delta) on step 970000 - 2 0.957022 5.05706e-06 - 2 104.52 0.000392195 ----------------- Step 970000 ----- CPU = 14714.9438 (sec) ---------------- -TotEng = -3284.3473 KinEng = 670.1802 Temp = 310.5409 -PotEng = -3954.5275 E_bond = 0.3110 E_angle = 4.2858 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.2853 -E_coul = 27067.0378 E_long = -31778.4475 Press = 469.2211 -Volume = 10821.4577 + 2 0.957037 8.72843e-06 + 2 104.52 0.000814396 +---------------- Step 970000 ----- CPU = 9225.0733 (sec) ---------------- +TotEng = -3251.8170 KinEng = 658.2536 Temp = 305.0144 +PotEng = -3910.0705 E_bond = 1.7177 E_angle = 2.1309 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.4275 +E_coul = 27127.8031 E_long = -31750.1496 Press = -429.1648 +Volume = 10998.5192 SHAKE stats (type/ave/delta) on step 975000 - 2 0.957001 6.71519e-06 - 2 104.52 0.000888944 ----------------- Step 975000 ----- CPU = 14798.9945 (sec) ---------------- -TotEng = -3305.6374 KinEng = 677.1563 Temp = 313.7733 -PotEng = -3982.7936 E_bond = 1.2233 E_angle = 2.1607 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.9055 -E_coul = 27027.8500 E_long = -31778.9331 Press = -138.6522 -Volume = 11146.5916 + 2 0.956964 5.42645e-06 + 2 104.52 0.000444557 +---------------- Step 975000 ----- CPU = 9272.8933 (sec) ---------------- +TotEng = -3270.3984 KinEng = 645.9935 Temp = 299.3335 +PotEng = -3916.3919 E_bond = 0.6251 E_angle = 4.7389 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.6960 +E_coul = 27106.6003 E_long = -31751.0521 Press = -397.6724 +Volume = 11132.3743 SHAKE stats (type/ave/delta) on step 980000 - 2 0.957064 6.22433e-06 - 2 104.52 0.000509462 ----------------- Step 980000 ----- CPU = 14878.3684 (sec) ---------------- -TotEng = -3347.0063 KinEng = 628.6702 Temp = 291.3064 -PotEng = -3975.6765 E_bond = 1.9855 E_angle = 1.0230 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6213 -E_coul = 27042.8985 E_long = -31779.2047 Press = 141.8200 -Volume = 10801.3853 + 2 0.957043 9.25264e-06 + 2 104.52 0.00092678 +---------------- Step 980000 ----- CPU = 9321.2197 (sec) ---------------- +TotEng = -3299.5807 KinEng = 615.4823 Temp = 285.1955 +PotEng = -3915.0629 E_bond = 1.4065 E_angle = 3.0404 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.7989 +E_coul = 27129.4243 E_long = -31748.7331 Press = -605.9972 +Volume = 10994.1398 SHAKE stats (type/ave/delta) on step 985000 - 2 0.956952 4.62485e-06 - 2 104.52 0.000465118 ----------------- Step 985000 ----- CPU = 14956.8816 (sec) ---------------- -TotEng = -3266.8219 KinEng = 648.6282 Temp = 300.5543 -PotEng = -3915.4501 E_bond = 1.4529 E_angle = 2.7855 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.9062 -E_coul = 27105.5407 E_long = -31774.1354 Press = -19.9324 -Volume = 11168.5933 + 2 0.957054 6.82566e-06 + 2 104.52 0.000496254 +---------------- Step 985000 ----- CPU = 9370.0632 (sec) ---------------- +TotEng = -3272.1350 KinEng = 647.9458 Temp = 300.2381 +PotEng = -3920.0809 E_bond = 1.8908 E_angle = 2.5278 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.1053 +E_coul = 27102.9580 E_long = -31748.5628 Press = 195.7236 +Volume = 10749.9042 SHAKE stats (type/ave/delta) on step 990000 - 2 0.957006 6.32614e-06 - 2 104.52 0.0004592 ----------------- Step 990000 ----- CPU = 15027.3109 (sec) ---------------- -TotEng = -3320.1668 KinEng = 639.1456 Temp = 296.1604 -PotEng = -3959.3124 E_bond = 3.4747 E_angle = 1.0857 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.6702 -E_coul = 27040.9511 E_long = -31775.4941 Press = -230.4882 -Volume = 11257.8358 + 2 0.957005 5.43095e-06 + 2 104.52 0.00045786 +---------------- Step 990000 ----- CPU = 9418.2773 (sec) ---------------- +TotEng = -3286.6202 KinEng = 661.6149 Temp = 306.5719 +PotEng = -3948.2350 E_bond = 0.3384 E_angle = 3.5977 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.5437 +E_coul = 27042.2262 E_long = -31750.9410 Press = 675.8944 +Volume = 10843.9203 SHAKE stats (type/ave/delta) on step 995000 - 2 0.957017 1.11053e-05 - 2 104.52 0.000596316 ----------------- Step 995000 ----- CPU = 15090.1340 (sec) ---------------- -TotEng = -3283.0447 KinEng = 642.8915 Temp = 297.8961 -PotEng = -3925.9362 E_bond = 1.0569 E_angle = 2.8453 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5543 -E_coul = 27136.7092 E_long = -31777.1019 Press = -739.4951 -Volume = 11232.6773 + 2 0.956962 7.91948e-06 + 2 104.52 0.000791734 +---------------- Step 995000 ----- CPU = 9465.3971 (sec) ---------------- +TotEng = -3292.8341 KinEng = 666.7847 Temp = 308.9675 +PotEng = -3959.6188 E_bond = 2.0177 E_angle = 4.0658 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.6333 +E_coul = 27044.5252 E_long = -31749.8609 Press = 97.2471 +Volume = 10912.2390 SHAKE stats (type/ave/delta) on step 1000000 - 2 0.957074 4.29443e-06 - 2 104.52 0.000381398 ----------------- Step 1000000 ----- CPU = 15166.4713 (sec) ---------------- -TotEng = -3316.3100 KinEng = 644.3562 Temp = 298.5748 -PotEng = -3960.6662 E_bond = 1.7714 E_angle = 1.7997 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.9896 -E_coul = 27044.3316 E_long = -31778.5586 Press = 502.7049 -Volume = 10824.5526 + 2 0.956985 9.81406e-06 + 2 104.52 0.000631336 +---------------- Step 1000000 ----- CPU = 9512.3919 (sec) ---------------- +TotEng = -3281.4889 KinEng = 635.1543 Temp = 294.3109 +PotEng = -3916.6432 E_bond = 1.4802 E_angle = 2.7295 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8836 +E_coul = 27068.5673 E_long = -31748.3038 Press = 373.0197 +Volume = 10998.4812 SHAKE stats (type/ave/delta) on step 1005000 - 2 0.957007 5.70228e-06 - 2 104.52 0.000478676 ----------------- Step 1005000 ----- CPU = 15226.5906 (sec) ---------------- -TotEng = -3289.2924 KinEng = 662.6319 Temp = 307.0432 -PotEng = -3951.9243 E_bond = 1.7707 E_angle = 3.4239 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.3393 -E_coul = 27053.3627 E_long = -31779.8208 Press = 511.0223 -Volume = 11124.6109 + 2 0.957017 5.66063e-06 + 2 104.52 0.000458834 +---------------- Step 1005000 ----- CPU = 9557.0390 (sec) ---------------- +TotEng = -3222.6368 KinEng = 674.4030 Temp = 312.4976 +PotEng = -3897.0398 E_bond = 1.2438 E_angle = 2.2356 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5940 +E_coul = 27065.1205 E_long = -31748.2337 Press = 1204.1185 +Volume = 11053.9455 SHAKE stats (type/ave/delta) on step 1010000 - 2 0.956962 5.20411e-06 - 2 104.52 0.000459058 ----------------- Step 1010000 ----- CPU = 15295.6719 (sec) ---------------- -TotEng = -3329.2747 KinEng = 616.7715 Temp = 285.7929 -PotEng = -3946.0462 E_bond = 3.1720 E_angle = 1.3703 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.7859 -E_coul = 27147.3463 E_long = -31778.7206 Press = -539.4452 -Volume = 10799.7245 + 2 0.957014 9.41982e-06 + 2 104.52 0.000916705 +---------------- Step 1010000 ----- CPU = 9600.8990 (sec) ---------------- +TotEng = -3289.5142 KinEng = 638.2337 Temp = 295.7378 +PotEng = -3927.7480 E_bond = 2.5496 E_angle = 2.0463 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.0608 +E_coul = 27051.1909 E_long = -31748.5956 Press = 431.1270 +Volume = 11300.1137 SHAKE stats (type/ave/delta) on step 1015000 - 2 0.956909 9.79675e-06 - 2 104.52 0.00087849 ----------------- Step 1015000 ----- CPU = 15374.3690 (sec) ---------------- -TotEng = -3281.8952 KinEng = 659.4002 Temp = 305.5457 -PotEng = -3941.2954 E_bond = 3.3033 E_angle = 0.7744 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.3281 -E_coul = 27042.4427 E_long = -31775.1439 Press = 1353.5739 -Volume = 10742.6342 + 2 0.957021 5.6568e-06 + 2 104.52 0.000387295 +---------------- Step 1015000 ----- CPU = 9645.3784 (sec) ---------------- +TotEng = -3362.5154 KinEng = 630.1549 Temp = 291.9944 +PotEng = -3992.6703 E_bond = 1.4590 E_angle = 0.9185 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1526 +E_coul = 27002.8908 E_long = -31751.0911 Press = -107.2174 +Volume = 10900.1091 SHAKE stats (type/ave/delta) on step 1020000 - 2 0.957018 1.36593e-05 - 2 104.52 0.00118846 ----------------- Step 1020000 ----- CPU = 15457.1507 (sec) ---------------- -TotEng = -3321.3734 KinEng = 627.1841 Temp = 290.6178 -PotEng = -3948.5575 E_bond = 0.9407 E_angle = 1.6499 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.0565 -E_coul = 27054.2473 E_long = -31778.4519 Press = 514.7177 -Volume = 10989.7832 + 2 0.957013 7.04779e-06 + 2 104.52 0.000691327 +---------------- Step 1020000 ----- CPU = 9690.1780 (sec) ---------------- +TotEng = -3308.4353 KinEng = 604.4302 Temp = 280.0743 +PotEng = -3912.8655 E_bond = 2.2890 E_angle = 1.6887 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.7502 +E_coul = 27042.3653 E_long = -31750.9587 Press = 1071.1848 +Volume = 10930.1877 SHAKE stats (type/ave/delta) on step 1025000 - 2 0.95696 4.72601e-06 - 2 104.52 0.000448212 ----------------- Step 1025000 ----- CPU = 15535.6408 (sec) ---------------- -TotEng = -3292.0074 KinEng = 620.7304 Temp = 287.6273 -PotEng = -3912.7378 E_bond = 2.4655 E_angle = 1.0707 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.7500 -E_coul = 27138.8593 E_long = -31777.8833 Press = -215.0738 -Volume = 10988.7814 + 2 0.957002 9.31566e-06 + 2 104.52 0.000719907 +---------------- Step 1025000 ----- CPU = 9735.7629 (sec) ---------------- +TotEng = -3232.9316 KinEng = 661.2156 Temp = 306.3869 +PotEng = -3894.1471 E_bond = 2.5702 E_angle = 1.6417 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.1136 +E_coul = 27137.0272 E_long = -31748.4999 Press = -390.1340 +Volume = 11119.0659 SHAKE stats (type/ave/delta) on step 1030000 - 2 0.956997 4.65375e-06 - 2 104.52 0.000426228 ----------------- Step 1030000 ----- CPU = 15607.9121 (sec) ---------------- -TotEng = -3291.7723 KinEng = 678.7733 Temp = 314.5226 -PotEng = -3970.5456 E_bond = 1.4968 E_angle = 0.8531 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.3146 -E_coul = 27054.2296 E_long = -31779.4397 Press = -41.9985 -Volume = 10982.6402 + 2 0.95708 4.71259e-06 + 2 104.52 0.000400966 +---------------- Step 1030000 ----- CPU = 9783.9104 (sec) ---------------- +TotEng = -3343.4512 KinEng = 639.8932 Temp = 296.5068 +PotEng = -3983.3444 E_bond = 2.5652 E_angle = 1.9465 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.0274 +E_coul = 26996.0919 E_long = -31750.9754 Press = 1047.7738 +Volume = 10524.8685 SHAKE stats (type/ave/delta) on step 1035000 - 2 0.957014 8.70812e-06 - 2 104.52 0.0011387 ----------------- Step 1035000 ----- CPU = 15679.4316 (sec) ---------------- -TotEng = -3291.3262 KinEng = 651.9261 Temp = 302.0825 -PotEng = -3943.2523 E_bond = 2.0442 E_angle = 1.8060 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.1752 -E_coul = 27125.3272 E_long = -31776.6049 Press = -946.0602 -Volume = 11097.6384 + 2 0.957001 1.46118e-05 + 2 104.52 0.00111134 +---------------- Step 1035000 ----- CPU = 9831.5744 (sec) ---------------- +TotEng = -3340.3467 KinEng = 643.4073 Temp = 298.1351 +PotEng = -3983.7541 E_bond = 3.0918 E_angle = 2.2720 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3302 +E_coul = 27012.8528 E_long = -31752.3008 Press = -317.2906 +Volume = 10870.0170 SHAKE stats (type/ave/delta) on step 1040000 - 2 0.95698 1.06907e-05 - 2 104.52 0.000756943 ----------------- Step 1040000 ----- CPU = 15756.9098 (sec) ---------------- -TotEng = -3272.8680 KinEng = 658.4793 Temp = 305.1190 -PotEng = -3931.3473 E_bond = 0.3444 E_angle = 1.2061 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.8363 -E_coul = 27058.5532 E_long = -31776.2872 Press = 1378.5462 -Volume = 10804.2412 + 2 0.956957 9.10918e-06 + 2 104.52 0.000683773 +---------------- Step 1040000 ----- CPU = 9879.2071 (sec) ---------------- +TotEng = -3304.6856 KinEng = 638.0686 Temp = 295.6613 +PotEng = -3942.7542 E_bond = 0.6376 E_angle = 3.2783 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.6857 +E_coul = 27125.6686 E_long = -31750.0244 Press = -320.2800 +Volume = 10599.8963 SHAKE stats (type/ave/delta) on step 1045000 - 2 0.956999 5.47328e-06 - 2 104.52 0.000606254 ----------------- Step 1045000 ----- CPU = 15845.2050 (sec) ---------------- -TotEng = -3261.9325 KinEng = 681.6002 Temp = 315.8325 -PotEng = -3943.5327 E_bond = 3.2534 E_angle = 1.0511 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0257 -E_coul = 27110.2018 E_long = -31779.0647 Press = -18.3702 -Volume = 10919.3494 + 2 0.956951 6.59958e-06 + 2 104.52 0.000569325 +---------------- Step 1045000 ----- CPU = 9926.7664 (sec) ---------------- +TotEng = -3315.1174 KinEng = 656.8809 Temp = 304.3784 +PotEng = -3971.9984 E_bond = 0.2414 E_angle = 2.2559 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.9475 +E_coul = 27025.1466 E_long = -31749.5898 Press = 126.4172 +Volume = 10905.9566 SHAKE stats (type/ave/delta) on step 1050000 - 2 0.957078 6.42907e-06 - 2 104.52 0.000501835 ----------------- Step 1050000 ----- CPU = 15906.9777 (sec) ---------------- -TotEng = -3307.5409 KinEng = 653.6099 Temp = 302.8627 -PotEng = -3961.1508 E_bond = 3.0483 E_angle = 0.6074 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.7245 -E_coul = 27028.6908 E_long = -31779.2218 Press = 1223.2693 -Volume = 10682.7091 + 2 0.95697 6.59251e-06 + 2 104.52 0.000466173 +---------------- Step 1050000 ----- CPU = 9975.4268 (sec) ---------------- +TotEng = -3317.3979 KinEng = 668.1783 Temp = 309.6132 +PotEng = -3985.5762 E_bond = 3.2033 E_angle = 1.7140 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.2951 +E_coul = 26986.4267 E_long = -31751.2152 Press = 24.1795 +Volume = 11082.4856 SHAKE stats (type/ave/delta) on step 1055000 - 2 0.957043 1.03854e-05 - 2 104.52 0.000810847 ----------------- Step 1055000 ----- CPU = 15989.4935 (sec) ---------------- -TotEng = -3297.1128 KinEng = 657.1912 Temp = 304.5221 -PotEng = -3954.3040 E_bond = 1.8677 E_angle = 0.3801 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.1538 -E_coul = 27060.8578 E_long = -31777.5635 Press = 146.4290 -Volume = 11080.7930 + 2 0.957018 4.50086e-06 + 2 104.52 0.000481657 +---------------- Step 1055000 ----- CPU = 10023.6006 (sec) ---------------- +TotEng = -3360.6781 KinEng = 653.1659 Temp = 302.6570 +PotEng = -4013.8440 E_bond = 2.0684 E_angle = 1.1789 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.5763 +E_coul = 26935.3396 E_long = -31749.0072 Press = 674.4177 +Volume = 11010.4384 SHAKE stats (type/ave/delta) on step 1060000 - 2 0.956971 5.82264e-06 - 2 104.52 0.000495487 ----------------- Step 1060000 ----- CPU = 16069.5205 (sec) ---------------- -TotEng = -3334.6876 KinEng = 632.1539 Temp = 292.9206 -PotEng = -3966.8415 E_bond = 0.8621 E_angle = 1.1376 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.0507 -E_coul = 27085.6933 E_long = -31778.5852 Press = -351.8575 -Volume = 10893.9629 + 2 0.957024 3.90349e-06 + 2 104.52 0.00047651 +---------------- Step 1060000 ----- CPU = 10071.0185 (sec) ---------------- +TotEng = -3239.2763 KinEng = 657.4748 Temp = 304.6535 +PotEng = -3896.7511 E_bond = 1.2695 E_angle = 2.9371 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.9548 +E_coul = 27065.5398 E_long = -31747.4522 Press = 1182.3733 +Volume = 10980.5536 SHAKE stats (type/ave/delta) on step 1065000 - 2 0.957006 5.18855e-06 - 2 104.52 0.000397162 ----------------- Step 1065000 ----- CPU = 16154.7984 (sec) ---------------- -TotEng = -3300.5434 KinEng = 652.5867 Temp = 302.3885 -PotEng = -3953.1300 E_bond = 4.2437 E_angle = 1.8246 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3809 -E_coul = 27088.9906 E_long = -31774.5698 Press = -217.6508 -Volume = 11053.8952 + 2 0.957002 5.06764e-06 + 2 104.52 0.000420503 +---------------- Step 1065000 ----- CPU = 10118.1614 (sec) ---------------- +TotEng = -3313.4188 KinEng = 645.6643 Temp = 299.1809 +PotEng = -3959.0830 E_bond = 1.5229 E_angle = 1.8157 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.3998 +E_coul = 27011.1577 E_long = -31751.9791 Press = 1419.6716 +Volume = 10464.5634 SHAKE stats (type/ave/delta) on step 1070000 - 2 0.957027 6.56328e-06 - 2 104.52 0.000557859 ----------------- Step 1070000 ----- CPU = 16222.6569 (sec) ---------------- -TotEng = -3300.7991 KinEng = 611.8517 Temp = 283.5132 -PotEng = -3912.6509 E_bond = 0.6936 E_angle = 2.1260 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.1698 -E_coul = 27151.9167 E_long = -31777.5570 Press = -488.5476 -Volume = 11019.0900 + 2 0.957043 6.17219e-06 + 2 104.52 0.000417867 +---------------- Step 1070000 ----- CPU = 10165.3874 (sec) ---------------- +TotEng = -3307.9672 KinEng = 638.9589 Temp = 296.0738 +PotEng = -3946.9261 E_bond = 1.7153 E_angle = 1.8768 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.7553 +E_coul = 27071.2247 E_long = -31749.4982 Press = -372.5821 +Volume = 10863.0622 SHAKE stats (type/ave/delta) on step 1075000 - 2 0.957051 5.70676e-06 - 2 104.52 0.00053024 ----------------- Step 1075000 ----- CPU = 16298.8143 (sec) ---------------- -TotEng = -3241.3202 KinEng = 647.8591 Temp = 300.1979 -PotEng = -3889.1794 E_bond = 1.6683 E_angle = 2.2259 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.5126 -E_coul = 27140.4766 E_long = -31777.0627 Press = -351.4034 -Volume = 11525.8304 + 2 0.95699 5.33376e-06 + 2 104.52 0.000448231 +---------------- Step 1075000 ----- CPU = 10212.2542 (sec) ---------------- +TotEng = -3281.7537 KinEng = 666.2012 Temp = 308.6971 +PotEng = -3947.9549 E_bond = 1.0443 E_angle = 4.1752 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.1797 +E_coul = 27034.0628 E_long = -31750.4169 Press = 440.3186 +Volume = 11031.9551 SHAKE stats (type/ave/delta) on step 1080000 - 2 0.957044 4.60979e-06 - 2 104.52 0.000394264 ----------------- Step 1080000 ----- CPU = 16387.1788 (sec) ---------------- -TotEng = -3368.2890 KinEng = 631.6455 Temp = 292.6851 -PotEng = -3999.9345 E_bond = 1.9764 E_angle = 2.5610 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.9295 -E_coul = 27032.4592 E_long = -31777.8606 Press = -747.9201 -Volume = 11166.0238 + 2 0.956985 5.84438e-06 + 2 104.52 0.000569602 +---------------- Step 1080000 ----- CPU = 10259.7120 (sec) ---------------- +TotEng = -3295.5875 KinEng = 614.6802 Temp = 284.8239 +PotEng = -3910.2677 E_bond = 2.9385 E_angle = 1.5655 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.0854 +E_coul = 27101.7858 E_long = -31752.6429 Press = 20.6984 +Volume = 11152.0191 SHAKE stats (type/ave/delta) on step 1085000 - 2 0.957042 6.86065e-06 - 2 104.52 0.000568182 ----------------- Step 1085000 ----- CPU = 16469.6138 (sec) ---------------- -TotEng = -3246.4740 KinEng = 655.6406 Temp = 303.8036 -PotEng = -3902.1146 E_bond = 0.7595 E_angle = 3.2726 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.8498 -E_coul = 27167.0239 E_long = -31780.0204 Press = 222.7469 -Volume = 10654.1648 + 2 0.956958 9.79403e-06 + 2 104.52 0.000828536 +---------------- Step 1085000 ----- CPU = 10306.8689 (sec) ---------------- +TotEng = -3292.0608 KinEng = 643.0736 Temp = 297.9805 +PotEng = -3935.1345 E_bond = 1.6473 E_angle = 3.9112 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.6807 +E_coul = 27079.3598 E_long = -31748.7335 Press = -33.4306 +Volume = 10925.5641 SHAKE stats (type/ave/delta) on step 1090000 - 2 0.956985 6.64441e-06 - 2 104.52 0.00044521 ----------------- Step 1090000 ----- CPU = 16545.5223 (sec) ---------------- -TotEng = -3253.0197 KinEng = 664.9381 Temp = 308.1118 -PotEng = -3917.9578 E_bond = 1.4971 E_angle = 2.6629 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.8192 -E_coul = 27110.6491 E_long = -31778.5862 Press = 618.6671 -Volume = 10849.4660 + 2 0.95696 7.71855e-06 + 2 104.52 0.000858289 +---------------- Step 1090000 ----- CPU = 10355.0009 (sec) ---------------- +TotEng = -3352.5583 KinEng = 607.5752 Temp = 281.5316 +PotEng = -3960.1335 E_bond = 2.8048 E_angle = 2.1764 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.4601 +E_coul = 26975.5407 E_long = -31749.1154 Press = 1097.0911 +Volume = 10910.2537 SHAKE stats (type/ave/delta) on step 1095000 - 2 0.957008 8.13191e-06 - 2 104.52 0.00064247 ----------------- Step 1095000 ----- CPU = 16620.0665 (sec) ---------------- -TotEng = -3271.0586 KinEng = 677.2176 Temp = 313.8018 -PotEng = -3948.2762 E_bond = 1.3553 E_angle = 0.9293 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1703 -E_coul = 27097.4984 E_long = -31779.2295 Press = 223.7155 -Volume = 10898.7226 + 2 0.957059 5.3388e-06 + 2 104.52 0.000579364 +---------------- Step 1095000 ----- CPU = 10402.6136 (sec) ---------------- +TotEng = -3294.7188 KinEng = 624.1594 Temp = 289.2162 +PotEng = -3918.8782 E_bond = 2.5104 E_angle = 4.1502 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.6380 +E_coul = 27111.0177 E_long = -31751.1945 Press = -367.4506 +Volume = 10954.1746 SHAKE stats (type/ave/delta) on step 1100000 - 2 0.957007 1.48572e-05 - 2 104.52 0.00122633 ----------------- Step 1100000 ----- CPU = 16684.3616 (sec) ---------------- -TotEng = -3247.2700 KinEng = 689.0475 Temp = 319.2834 -PotEng = -3936.3175 E_bond = 1.6970 E_angle = 0.3679 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.8992 -E_coul = 27155.8018 E_long = -31777.0834 Press = -1084.7720 -Volume = 11093.1329 + 2 0.957048 1.21392e-05 + 2 104.52 0.000700723 +---------------- Step 1100000 ----- CPU = 10450.6142 (sec) ---------------- +TotEng = -3279.5925 KinEng = 640.1741 Temp = 296.6369 +PotEng = -3919.7666 E_bond = 2.5435 E_angle = 1.6094 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.3727 +E_coul = 27007.1792 E_long = -31751.4714 Press = 1213.9510 +Volume = 11225.8759 SHAKE stats (type/ave/delta) on step 1105000 - 2 0.957039 4.50299e-06 - 2 104.52 0.000411408 ----------------- Step 1105000 ----- CPU = 16749.0886 (sec) ---------------- -TotEng = -3313.4745 KinEng = 639.7869 Temp = 296.4575 -PotEng = -3953.2614 E_bond = 0.9799 E_angle = 0.6568 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.8091 -E_coul = 27038.3773 E_long = -31777.0845 Press = 942.1205 -Volume = 10860.6355 + 2 0.956967 1.12235e-05 + 2 104.52 0.000543358 +---------------- Step 1105000 ----- CPU = 10498.8226 (sec) ---------------- +TotEng = -3314.6157 KinEng = 639.9473 Temp = 296.5318 +PotEng = -3954.5629 E_bond = 2.1248 E_angle = 4.0366 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.6647 +E_coul = 27069.4830 E_long = -31750.8721 Press = -302.9945 +Volume = 10890.4303 SHAKE stats (type/ave/delta) on step 1110000 - 2 0.957052 6.05461e-06 - 2 104.52 0.000440133 ----------------- Step 1110000 ----- CPU = 16817.4175 (sec) ---------------- -TotEng = -3293.1263 KinEng = 627.3454 Temp = 290.6925 -PotEng = -3920.4717 E_bond = 1.5215 E_angle = 0.8978 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1707 -E_coul = 27103.4109 E_long = -31778.4725 Press = 480.9169 -Volume = 10951.6603 + 2 0.956976 6.01352e-06 + 2 104.52 0.00044498 +---------------- Step 1110000 ----- CPU = 10546.5692 (sec) ---------------- +TotEng = -3287.0567 KinEng = 657.0958 Temp = 304.4779 +PotEng = -3944.1525 E_bond = 0.5444 E_angle = 1.3978 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.6102 +E_coul = 27047.5993 E_long = -31748.3043 Press = -117.0841 +Volume = 11184.7463 SHAKE stats (type/ave/delta) on step 1115000 - 2 0.956985 5.47133e-06 - 2 104.52 0.000505097 ----------------- Step 1115000 ----- CPU = 16901.3734 (sec) ---------------- -TotEng = -3295.5626 KinEng = 655.7440 Temp = 303.8516 -PotEng = -3951.3066 E_bond = 1.7453 E_angle = 0.9755 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.5336 -E_coul = 27062.0537 E_long = -31779.6148 Press = 415.2163 -Volume = 10921.4514 + 2 0.956976 9.37838e-06 + 2 104.52 0.000705072 +---------------- Step 1115000 ----- CPU = 10593.9314 (sec) ---------------- +TotEng = -3236.4385 KinEng = 663.9145 Temp = 307.6375 +PotEng = -3900.3530 E_bond = 1.5174 E_angle = 2.4506 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.3440 +E_coul = 27080.9088 E_long = -31750.5738 Press = 688.6441 +Volume = 10932.7850 SHAKE stats (type/ave/delta) on step 1120000 - 2 0.95697 5.00064e-06 - 2 104.52 0.000409635 ----------------- Step 1120000 ----- CPU = 16964.6747 (sec) ---------------- -TotEng = -3306.5390 KinEng = 638.1860 Temp = 295.7157 -PotEng = -3944.7251 E_bond = 0.8426 E_angle = 0.9752 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.8654 -E_coul = 27089.8264 E_long = -31778.2347 Press = 377.1741 -Volume = 10781.2319 + 2 0.95703 5.71359e-06 + 2 104.52 0.000419667 +---------------- Step 1120000 ----- CPU = 10642.3369 (sec) ---------------- +TotEng = -3313.9234 KinEng = 635.4880 Temp = 294.4655 +PotEng = -3949.4114 E_bond = 1.8207 E_angle = 0.9214 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1807 +E_coul = 27038.9418 E_long = -31749.2761 Press = 846.0295 +Volume = 10716.7224 SHAKE stats (type/ave/delta) on step 1125000 - 2 0.95705 1.02482e-05 - 2 104.52 0.000722614 ----------------- Step 1125000 ----- CPU = 17045.9006 (sec) ---------------- -TotEng = -3308.7217 KinEng = 644.2798 Temp = 298.5394 -PotEng = -3953.0016 E_bond = 2.9989 E_angle = 1.3645 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.4102 -E_coul = 27081.0372 E_long = -31776.8125 Press = 163.9391 -Volume = 10981.2404 + 2 0.957024 1.02084e-05 + 2 104.52 0.00100185 +---------------- Step 1125000 ----- CPU = 10690.1429 (sec) ---------------- +TotEng = -3318.5739 KinEng = 640.1556 Temp = 296.6283 +PotEng = -3958.7294 E_bond = 1.2947 E_angle = 1.9642 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.5881 +E_coul = 27098.4604 E_long = -31749.0368 Press = -941.5746 +Volume = 10728.4828 SHAKE stats (type/ave/delta) on step 1130000 - 2 0.957026 7.84141e-06 - 2 104.52 0.000682604 ----------------- Step 1130000 ----- CPU = 17113.5043 (sec) ---------------- -TotEng = -3342.8719 KinEng = 608.0363 Temp = 281.7453 -PotEng = -3950.9081 E_bond = 0.5850 E_angle = 1.5617 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.6280 -E_coul = 27109.7506 E_long = -31778.4335 Press = -541.2659 -Volume = 10923.7025 + 2 0.956984 6.44148e-06 + 2 104.52 0.000509185 +---------------- Step 1130000 ----- CPU = 10735.2098 (sec) ---------------- +TotEng = -3271.2143 KinEng = 675.5230 Temp = 313.0165 +PotEng = -3946.7372 E_bond = 1.7221 E_angle = 1.7611 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7109 +E_coul = 27037.5065 E_long = -31745.4378 Press = -171.9769 +Volume = 11254.6824 SHAKE stats (type/ave/delta) on step 1135000 - 2 0.957026 5.99295e-06 - 2 104.52 0.000438704 ----------------- Step 1135000 ----- CPU = 17189.4396 (sec) ---------------- -TotEng = -3307.1727 KinEng = 640.3846 Temp = 296.7345 -PotEng = -3947.5573 E_bond = 1.0624 E_angle = 1.1672 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.3521 -E_coul = 27122.6548 E_long = -31780.7938 Press = -694.5698 -Volume = 10903.1702 + 2 0.957011 4.88891e-06 + 2 104.52 0.000412991 +---------------- Step 1135000 ----- CPU = 10780.9783 (sec) ---------------- +TotEng = -3257.2398 KinEng = 677.0894 Temp = 313.7424 +PotEng = -3934.3293 E_bond = 0.6643 E_angle = 0.8403 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9808 +E_coul = 27060.0028 E_long = -31747.8175 Press = 791.6936 +Volume = 10874.8224 SHAKE stats (type/ave/delta) on step 1140000 - 2 0.956996 5.89769e-06 - 2 104.52 0.000546005 ----------------- Step 1140000 ----- CPU = 17269.9556 (sec) ---------------- -TotEng = -3291.0273 KinEng = 662.8506 Temp = 307.1445 -PotEng = -3953.8779 E_bond = 2.0494 E_angle = 1.4562 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5813 -E_coul = 27063.0387 E_long = -31774.0034 Press = 411.0400 -Volume = 10953.5741 + 2 0.956928 4.46236e-06 + 2 104.52 0.000423663 +---------------- Step 1140000 ----- CPU = 10828.0462 (sec) ---------------- +TotEng = -3338.6391 KinEng = 636.7471 Temp = 295.0490 +PotEng = -3975.3862 E_bond = 0.9807 E_angle = 0.2360 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9944 +E_coul = 27036.5180 E_long = -31749.1154 Press = -334.7681 +Volume = 10966.0342 SHAKE stats (type/ave/delta) on step 1145000 - 2 0.956965 7.23679e-06 - 2 104.52 0.000480246 ----------------- Step 1145000 ----- CPU = 17343.4263 (sec) ---------------- -TotEng = -3327.3424 KinEng = 609.8177 Temp = 282.5707 -PotEng = -3937.1600 E_bond = 1.1258 E_angle = 3.0794 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.5216 -E_coul = 27125.3249 E_long = -31776.2117 Press = -714.2215 -Volume = 11005.3237 + 2 0.957016 5.59148e-06 + 2 104.52 0.000449932 +---------------- Step 1145000 ----- CPU = 10873.8045 (sec) ---------------- +TotEng = -3303.6348 KinEng = 631.1783 Temp = 292.4686 +PotEng = -3934.8131 E_bond = 1.5793 E_angle = 1.8429 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.4651 +E_coul = 27086.1116 E_long = -31748.8119 Press = -511.7001 +Volume = 11067.2808 SHAKE stats (type/ave/delta) on step 1150000 - 2 0.957014 4.45954e-06 - 2 104.52 0.000452194 ----------------- Step 1150000 ----- CPU = 17426.0032 (sec) ---------------- -TotEng = -3303.6204 KinEng = 630.8484 Temp = 292.3157 -PotEng = -3934.4687 E_bond = 2.1734 E_angle = 1.2036 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.1867 -E_coul = 27097.0628 E_long = -31777.0952 Press = 454.7147 -Volume = 10765.3769 + 2 0.957045 4.99138e-06 + 2 104.52 0.000431356 +---------------- Step 1150000 ----- CPU = 10919.5112 (sec) ---------------- +TotEng = -3261.8119 KinEng = 665.2458 Temp = 308.2544 +PotEng = -3927.0577 E_bond = 1.7358 E_angle = 0.5469 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.5958 +E_coul = 27124.6552 E_long = -31750.5914 Press = -783.4571 +Volume = 11125.2622 SHAKE stats (type/ave/delta) on step 1155000 - 2 0.957032 1.37599e-05 - 2 104.52 0.00104902 ----------------- Step 1155000 ----- CPU = 17506.8926 (sec) ---------------- -TotEng = -3273.0766 KinEng = 631.1624 Temp = 292.4612 -PotEng = -3904.2389 E_bond = 2.4470 E_angle = 2.7373 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.5637 -E_coul = 27130.2134 E_long = -31777.2004 Press = 182.3951 -Volume = 11088.7698 + 2 0.957005 7.63902e-06 + 2 104.52 0.000536439 +---------------- Step 1155000 ----- CPU = 10966.9614 (sec) ---------------- +TotEng = -3334.6421 KinEng = 650.1904 Temp = 301.2782 +PotEng = -3984.8324 E_bond = 0.7491 E_angle = 1.2616 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.3031 +E_coul = 27032.0793 E_long = -31749.2256 Press = -356.2515 +Volume = 10748.2160 SHAKE stats (type/ave/delta) on step 1160000 - 2 0.956966 5.35101e-06 - 2 104.52 0.000366314 ----------------- Step 1160000 ----- CPU = 17591.8557 (sec) ---------------- -TotEng = -3310.6886 KinEng = 630.0748 Temp = 291.9573 -PotEng = -3940.7635 E_bond = 2.4125 E_angle = 1.6118 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.2175 -E_coul = 27079.8119 E_long = -31778.8171 Press = 225.3201 -Volume = 10989.0037 + 2 0.95699 8.72419e-06 + 2 104.52 0.000649018 +---------------- Step 1160000 ----- CPU = 11014.6466 (sec) ---------------- +TotEng = -3261.3324 KinEng = 664.6779 Temp = 307.9912 +PotEng = -3926.0103 E_bond = 1.3978 E_angle = 2.0693 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1734 +E_coul = 27063.5850 E_long = -31751.2358 Press = 322.7329 +Volume = 10977.3243 SHAKE stats (type/ave/delta) on step 1165000 - 2 0.956997 9.064e-06 - 2 104.52 0.000655081 ----------------- Step 1165000 ----- CPU = 17681.0830 (sec) ---------------- -TotEng = -3289.6845 KinEng = 627.2207 Temp = 290.6347 -PotEng = -3916.9052 E_bond = 1.2400 E_angle = 4.5706 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8698 -E_coul = 27108.6102 E_long = -31778.1958 Press = 287.7575 -Volume = 10885.1684 + 2 0.957011 5.21243e-06 + 2 104.52 0.000454136 +---------------- Step 1165000 ----- CPU = 11062.9043 (sec) ---------------- +TotEng = -3353.4947 KinEng = 621.8527 Temp = 288.1474 +PotEng = -3975.3474 E_bond = 1.3498 E_angle = 0.9705 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.9872 +E_coul = 27020.2453 E_long = -31752.9002 Press = -90.5482 +Volume = 10962.0876 SHAKE stats (type/ave/delta) on step 1170000 - 2 0.956979 4.69308e-06 - 2 104.52 0.000413619 ----------------- Step 1170000 ----- CPU = 17753.0886 (sec) ---------------- -TotEng = -3275.5233 KinEng = 653.0308 Temp = 302.5944 -PotEng = -3928.5541 E_bond = 0.9580 E_angle = 2.9762 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.5829 -E_coul = 27129.0225 E_long = -31778.0937 Press = -144.8136 -Volume = 10947.1835 + 2 0.956951 5.57238e-06 + 2 104.52 0.000463478 +---------------- Step 1170000 ----- CPU = 11111.1891 (sec) ---------------- +TotEng = -3261.1784 KinEng = 664.9614 Temp = 308.1226 +PotEng = -3926.1397 E_bond = 1.4976 E_angle = 4.1751 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.8051 +E_coul = 27022.4716 E_long = -31748.0891 Press = 947.7558 +Volume = 11078.6005 SHAKE stats (type/ave/delta) on step 1175000 - 2 0.957062 1.16855e-05 - 2 104.52 0.00119543 ----------------- Step 1175000 ----- CPU = 17845.7063 (sec) ---------------- -TotEng = -3319.4840 KinEng = 652.1361 Temp = 302.1797 -PotEng = -3971.6200 E_bond = 2.6970 E_angle = 3.4769 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.5830 -E_coul = 27055.0706 E_long = -31780.4476 Press = -303.0170 -Volume = 11121.7082 + 2 0.956971 4.63668e-06 + 2 104.52 0.000409176 +---------------- Step 1175000 ----- CPU = 11159.5580 (sec) ---------------- +TotEng = -3291.1494 KinEng = 632.4303 Temp = 293.0487 +PotEng = -3923.5797 E_bond = 0.3212 E_angle = 2.4686 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.2063 +E_coul = 27087.9220 E_long = -31751.4978 Press = 148.4481 +Volume = 10920.0387 SHAKE stats (type/ave/delta) on step 1180000 - 2 0.95698 4.62052e-06 - 2 104.52 0.000379013 ----------------- Step 1180000 ----- CPU = 17923.9107 (sec) ---------------- -TotEng = -3306.0023 KinEng = 622.8416 Temp = 288.6056 -PotEng = -3928.8439 E_bond = 0.4119 E_angle = 2.5608 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.7017 -E_coul = 27141.9566 E_long = -31778.4749 Press = -917.6684 -Volume = 11096.3230 + 2 0.957032 7.59366e-06 + 2 104.52 0.000917025 +---------------- Step 1180000 ----- CPU = 11207.3645 (sec) ---------------- +TotEng = -3372.1013 KinEng = 651.3440 Temp = 301.8127 +PotEng = -4023.4453 E_bond = 1.4052 E_angle = 2.1160 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.8601 +E_coul = 26959.1009 E_long = -31751.9275 Press = 59.2900 +Volume = 11066.6126 SHAKE stats (type/ave/delta) on step 1185000 - 2 0.956998 7.18642e-06 - 2 104.52 0.000606802 ----------------- Step 1185000 ----- CPU = 17993.2387 (sec) ---------------- -TotEng = -3299.6412 KinEng = 645.7567 Temp = 299.2238 -PotEng = -3945.3980 E_bond = 2.0428 E_angle = 3.2063 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.4041 -E_coul = 27053.4624 E_long = -31775.5136 Press = 869.6260 -Volume = 10946.4782 + 2 0.956961 1.36851e-05 + 2 104.52 0.0013335 +---------------- Step 1185000 ----- CPU = 11255.6692 (sec) ---------------- +TotEng = -3317.1973 KinEng = 637.4704 Temp = 295.3841 +PotEng = -3954.6677 E_bond = 0.3496 E_angle = 0.7534 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.1258 +E_coul = 27054.0114 E_long = -31746.9079 Press = -116.1790 +Volume = 11028.7381 SHAKE stats (type/ave/delta) on step 1190000 - 2 0.957007 7.8014e-06 - 2 104.52 0.000503106 ----------------- Step 1190000 ----- CPU = 18074.9736 (sec) ---------------- -TotEng = -3328.7847 KinEng = 641.4708 Temp = 297.2378 -PotEng = -3970.2555 E_bond = 1.1562 E_angle = 2.0518 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3062 -E_coul = 27054.0665 E_long = -31777.8361 Press = 99.1399 -Volume = 10896.9526 + 2 0.95701 5.1605e-06 + 2 104.52 0.000415532 +---------------- Step 1190000 ----- CPU = 11304.4784 (sec) ---------------- +TotEng = -3295.3259 KinEng = 660.4940 Temp = 306.0525 +PotEng = -3955.8198 E_bond = 1.3223 E_angle = 2.5837 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.4612 +E_coul = 27086.9622 E_long = -31750.1493 Press = -993.6671 +Volume = 10970.0784 SHAKE stats (type/ave/delta) on step 1195000 - 2 0.957028 6.73467e-06 - 2 104.52 0.000615948 ----------------- Step 1195000 ----- CPU = 18161.3897 (sec) ---------------- -TotEng = -3314.1908 KinEng = 656.1051 Temp = 304.0189 -PotEng = -3970.2959 E_bond = 1.9234 E_angle = 1.1689 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.1943 -E_coul = 27101.4957 E_long = -31777.0781 Press = -390.4398 -Volume = 10791.2750 + 2 0.956959 8.29341e-06 + 2 104.52 0.000566916 +---------------- Step 1195000 ----- CPU = 11352.4284 (sec) ---------------- +TotEng = -3335.9876 KinEng = 626.6940 Temp = 290.3907 +PotEng = -3962.6816 E_bond = 1.1360 E_angle = 2.1837 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5904 +E_coul = 27039.7876 E_long = -31750.3793 Press = 272.1800 +Volume = 10688.7919 SHAKE stats (type/ave/delta) on step 1200000 - 2 0.956973 5.65321e-06 - 2 104.52 0.00045933 ----------------- Step 1200000 ----- CPU = 18228.6458 (sec) ---------------- -TotEng = -3274.0099 KinEng = 647.0059 Temp = 299.8026 -PotEng = -3921.0158 E_bond = 1.4259 E_angle = 1.5952 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.8061 -E_coul = 27098.2704 E_long = -31779.1134 Press = 922.0343 -Volume = 10720.7330 + 2 0.956984 6.50927e-06 + 2 104.52 0.000465515 +---------------- Step 1200000 ----- CPU = 11400.7489 (sec) ---------------- +TotEng = -3317.0459 KinEng = 655.0371 Temp = 303.5240 +PotEng = -3972.0830 E_bond = 1.5728 E_angle = 2.2441 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.9021 +E_coul = 26997.6612 E_long = -31751.4632 Press = 521.6406 +Volume = 11018.2020 SHAKE stats (type/ave/delta) on step 1205000 - 2 0.956979 4.47556e-06 - 2 104.52 0.000359221 ----------------- Step 1205000 ----- CPU = 18318.6926 (sec) ---------------- -TotEng = -3308.0947 KinEng = 647.6212 Temp = 300.0877 -PotEng = -3955.7159 E_bond = 1.2981 E_angle = 1.1119 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6169 -E_coul = 27086.6287 E_long = -31778.3714 Press = -140.9547 -Volume = 10996.6452 + 2 0.957085 7.16349e-06 + 2 104.52 0.000885415 +---------------- Step 1205000 ----- CPU = 11448.2825 (sec) ---------------- +TotEng = -3304.8201 KinEng = 656.1966 Temp = 304.0613 +PotEng = -3961.0167 E_bond = 1.5691 E_angle = 0.5964 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9499 +E_coul = 27056.6531 E_long = -31748.7852 Press = -820.6333 +Volume = 11162.0074 SHAKE stats (type/ave/delta) on step 1210000 - 2 0.957009 1.60988e-05 - 2 104.52 0.00116504 ----------------- Step 1210000 ----- CPU = 18396.8461 (sec) ---------------- -TotEng = -3294.1623 KinEng = 668.0672 Temp = 309.5617 -PotEng = -3962.2294 E_bond = 1.7379 E_angle = 0.3209 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.3632 -E_coul = 27058.0880 E_long = -31778.7394 Press = -11.5792 -Volume = 11121.7055 + 2 0.956996 6.78825e-06 + 2 104.52 0.000702966 +---------------- Step 1210000 ----- CPU = 11496.7899 (sec) ---------------- +TotEng = -3282.7276 KinEng = 656.6493 Temp = 304.2710 +PotEng = -3939.3769 E_bond = 1.2561 E_angle = 4.1062 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.2120 +E_coul = 27071.3814 E_long = -31750.3326 Press = 104.6074 +Volume = 10903.9445 SHAKE stats (type/ave/delta) on step 1215000 - 2 0.957043 5.3951e-06 - 2 104.52 0.000480972 ----------------- Step 1215000 ----- CPU = 18474.7441 (sec) ---------------- -TotEng = -3284.1280 KinEng = 649.5919 Temp = 301.0009 -PotEng = -3933.7200 E_bond = 1.5967 E_angle = 1.1473 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.6511 -E_coul = 27092.4046 E_long = -31777.5197 Press = 523.2894 -Volume = 10724.4826 + 2 0.957061 4.1807e-06 + 2 104.52 0.000387886 +---------------- Step 1215000 ----- CPU = 11544.6384 (sec) ---------------- +TotEng = -3357.7243 KinEng = 633.2560 Temp = 293.4313 +PotEng = -3990.9803 E_bond = 0.4823 E_angle = 2.1463 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.9451 +E_coul = 26973.6088 E_long = -31751.1627 Press = 483.5038 +Volume = 10933.1109 SHAKE stats (type/ave/delta) on step 1220000 - 2 0.956989 5.21359e-06 - 2 104.52 0.000419975 ----------------- Step 1220000 ----- CPU = 18557.3738 (sec) ---------------- -TotEng = -3199.9082 KinEng = 648.3210 Temp = 300.4119 -PotEng = -3848.2292 E_bond = 1.6076 E_angle = 0.6237 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.7017 -E_coul = 27224.7727 E_long = -31776.9348 Press = 351.7423 -Volume = 10826.4309 + 2 0.957051 1.41242e-05 + 2 104.52 0.000920298 +---------------- Step 1220000 ----- CPU = 11592.7180 (sec) ---------------- +TotEng = -3255.4799 KinEng = 641.7280 Temp = 297.3570 +PotEng = -3897.2079 E_bond = 1.3883 E_angle = 3.2882 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 659.1989 +E_coul = 27189.0557 E_long = -31750.1390 Press = -1594.7185 +Volume = 11301.9795 SHAKE stats (type/ave/delta) on step 1225000 - 2 0.957005 9.76984e-06 - 2 104.52 0.000719888 ----------------- Step 1225000 ----- CPU = 18619.7547 (sec) ---------------- -TotEng = -3217.2355 KinEng = 651.2446 Temp = 301.7667 -PotEng = -3868.4802 E_bond = 1.3248 E_angle = 0.7492 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.6238 -E_coul = 27188.0048 E_long = -31775.1827 Press = 364.0167 -Volume = 10985.9613 + 2 0.956963 4.5409e-06 + 2 104.52 0.000395432 +---------------- Step 1225000 ----- CPU = 11640.0421 (sec) ---------------- +TotEng = -3365.0861 KinEng = 636.0923 Temp = 294.7456 +PotEng = -4001.1784 E_bond = 1.2799 E_angle = 0.7388 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.8615 +E_coul = 26980.3114 E_long = -31750.3701 Press = -154.0587 +Volume = 11181.6769 SHAKE stats (type/ave/delta) on step 1230000 - 2 0.956995 7.32696e-06 - 2 104.52 0.000634344 ----------------- Step 1230000 ----- CPU = 18698.5043 (sec) ---------------- -TotEng = -3351.6433 KinEng = 612.5883 Temp = 283.8545 -PotEng = -3964.2316 E_bond = 2.0270 E_angle = 1.9521 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.6105 -E_coul = 27042.7045 E_long = -31777.5257 Press = 300.6189 -Volume = 10992.6664 + 2 0.957026 6.66636e-06 + 2 104.52 0.000524252 +---------------- Step 1230000 ----- CPU = 11686.4215 (sec) ---------------- +TotEng = -3310.0127 KinEng = 643.6517 Temp = 298.2484 +PotEng = -3953.6644 E_bond = 2.0536 E_angle = 1.2718 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.3508 +E_coul = 27041.5413 E_long = -31751.8819 Press = 143.3935 +Volume = 10906.6468 SHAKE stats (type/ave/delta) on step 1235000 - 2 0.957017 6.7392e-06 - 2 104.52 0.00042494 ----------------- Step 1235000 ----- CPU = 18784.2382 (sec) ---------------- -TotEng = -3339.5163 KinEng = 604.6574 Temp = 280.1796 -PotEng = -3944.1737 E_bond = 2.5009 E_angle = 2.1560 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3366 -E_coul = 27066.0386 E_long = -31776.2057 Press = 9.3084 -Volume = 10997.9721 + 2 0.956986 3.97912e-06 + 2 104.52 0.000425625 +---------------- Step 1235000 ----- CPU = 11734.0442 (sec) ---------------- +TotEng = -3258.7947 KinEng = 644.2590 Temp = 298.5297 +PotEng = -3903.0537 E_bond = 1.0599 E_angle = 0.8199 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8089 +E_coul = 27113.4748 E_long = -31749.2171 Press = 504.9685 +Volume = 10817.8543 SHAKE stats (type/ave/delta) on step 1240000 - 2 0.957035 1.14566e-05 - 2 104.52 0.000781189 ----------------- Step 1240000 ----- CPU = 18872.4382 (sec) ---------------- -TotEng = -3310.2213 KinEng = 621.0035 Temp = 287.7539 -PotEng = -3931.2248 E_bond = 1.9960 E_angle = 1.2494 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.5961 -E_coul = 27061.8094 E_long = -31777.8757 Press = 665.4123 -Volume = 11051.8864 + 2 0.95696 4.62146e-06 + 2 104.52 0.000474269 +---------------- Step 1240000 ----- CPU = 11783.1323 (sec) ---------------- +TotEng = -3321.9352 KinEng = 632.6850 Temp = 293.1667 +PotEng = -3954.6202 E_bond = 0.4570 E_angle = 2.1397 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3594 +E_coul = 27028.5207 E_long = -31747.0969 Press = 52.2031 +Volume = 11157.3839 SHAKE stats (type/ave/delta) on step 1245000 - 2 0.957018 4.72952e-06 - 2 104.52 0.000359372 ----------------- Step 1245000 ----- CPU = 18951.6160 (sec) ---------------- -TotEng = -3281.6812 KinEng = 636.0562 Temp = 294.7288 -PotEng = -3917.7374 E_bond = 1.3392 E_angle = 1.2514 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.3049 -E_coul = 27170.4468 E_long = -31777.0796 Press = -1198.2937 -Volume = 11026.3794 + 2 0.95694 4.88043e-06 + 2 104.52 0.000442675 +---------------- Step 1245000 ----- CPU = 11831.7909 (sec) ---------------- +TotEng = -3285.1872 KinEng = 638.2041 Temp = 295.7241 +PotEng = -3923.3913 E_bond = 2.7401 E_angle = 1.3147 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.5326 +E_coul = 27006.5758 E_long = -31749.5544 Press = 2157.7216 +Volume = 10792.4832 SHAKE stats (type/ave/delta) on step 1250000 - 2 0.956976 1.64652e-05 - 2 104.52 0.00113765 ----------------- Step 1250000 ----- CPU = 19036.9565 (sec) ---------------- -TotEng = -3277.0099 KinEng = 614.2103 Temp = 284.6061 -PotEng = -3891.2202 E_bond = 2.3067 E_angle = 1.5721 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3630 -E_coul = 27122.8094 E_long = -31779.2715 Press = 1055.1147 -Volume = 10906.8203 + 2 0.957017 6.02504e-06 + 2 104.52 0.000754389 +---------------- Step 1250000 ----- CPU = 11880.2559 (sec) ---------------- +TotEng = -3259.9410 KinEng = 683.3175 Temp = 316.6283 +PotEng = -3943.2585 E_bond = 1.8828 E_angle = 1.9251 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.9820 +E_coul = 27107.0628 E_long = -31749.1111 Press = -1276.7644 +Volume = 11256.7024 SHAKE stats (type/ave/delta) on step 1255000 - 2 0.956976 5.0749e-06 - 2 104.52 0.000429086 ----------------- Step 1255000 ----- CPU = 19118.8024 (sec) ---------------- -TotEng = -3314.5994 KinEng = 631.2101 Temp = 292.4833 -PotEng = -3945.8095 E_bond = 2.9839 E_angle = 1.9866 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.8963 -E_coul = 27049.8452 E_long = -31775.5215 Press = 704.9196 -Volume = 11020.8929 + 2 0.956944 5.73221e-06 + 2 104.52 0.000512162 +---------------- Step 1255000 ----- CPU = 11925.9094 (sec) ---------------- +TotEng = -3322.7220 KinEng = 598.0668 Temp = 277.1257 +PotEng = -3920.7888 E_bond = 0.8264 E_angle = 0.9598 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.7954 +E_coul = 27034.0303 E_long = -31749.4006 Press = 1195.7538 +Volume = 10961.1943 SHAKE stats (type/ave/delta) on step 1260000 - 2 0.957035 6.92241e-06 - 2 104.52 0.000586945 ----------------- Step 1260000 ----- CPU = 19204.3703 (sec) ---------------- -TotEng = -3285.7007 KinEng = 664.2414 Temp = 307.7890 -PotEng = -3949.9421 E_bond = 2.6541 E_angle = 1.1814 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5653 -E_coul = 27082.1945 E_long = -31780.5374 Press = 309.5139 -Volume = 10708.5645 + 2 0.95701 4.57533e-06 + 2 104.52 0.000425509 +---------------- Step 1260000 ----- CPU = 11971.4215 (sec) ---------------- +TotEng = -3301.1590 KinEng = 639.7193 Temp = 296.4262 +PotEng = -3940.8783 E_bond = 0.8955 E_angle = 1.3816 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.3087 +E_coul = 27058.7858 E_long = -31749.2500 Press = -359.7052 +Volume = 11371.4725 SHAKE stats (type/ave/delta) on step 1265000 - 2 0.957006 1.03946e-05 - 2 104.52 0.000702051 ----------------- Step 1265000 ----- CPU = 19271.7088 (sec) ---------------- -TotEng = -3329.4148 KinEng = 642.5264 Temp = 297.7269 -PotEng = -3971.9411 E_bond = 2.0170 E_angle = 1.4960 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.8434 -E_coul = 27034.2522 E_long = -31780.5497 Press = 616.3274 -Volume = 10874.9939 + 2 0.957038 5.37716e-06 + 2 104.52 0.000444214 +---------------- Step 1265000 ----- CPU = 12015.5920 (sec) ---------------- +TotEng = -3343.2203 KinEng = 610.4658 Temp = 282.8710 +PotEng = -3953.6862 E_bond = 0.9407 E_angle = 0.3804 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.7994 +E_coul = 27066.4719 E_long = -31752.2784 Press = -247.0877 +Volume = 11038.4773 SHAKE stats (type/ave/delta) on step 1270000 - 2 0.956979 5.3085e-06 - 2 104.52 0.000393619 ----------------- Step 1270000 ----- CPU = 19342.7693 (sec) ---------------- -TotEng = -3301.7801 KinEng = 672.0425 Temp = 311.4038 -PotEng = -3973.8226 E_bond = 1.3581 E_angle = 2.1226 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.0798 -E_coul = 27018.0267 E_long = -31775.4098 Press = 316.1581 -Volume = 11111.8679 + 2 0.957036 5.30035e-06 + 2 104.52 0.000432439 +---------------- Step 1270000 ----- CPU = 12059.8104 (sec) ---------------- +TotEng = -3251.6893 KinEng = 659.4576 Temp = 305.5723 +PotEng = -3911.1469 E_bond = 1.7457 E_angle = 0.8366 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.3916 +E_coul = 27100.5383 E_long = -31746.6591 Press = -29.8757 +Volume = 11042.6669 SHAKE stats (type/ave/delta) on step 1275000 - 2 0.956958 9.41844e-06 - 2 104.52 0.000886032 ----------------- Step 1275000 ----- CPU = 19426.1414 (sec) ---------------- -TotEng = -3363.3773 KinEng = 668.6537 Temp = 309.8335 -PotEng = -4032.0310 E_bond = 0.8389 E_angle = 1.4900 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.0113 -E_coul = 26969.4933 E_long = -31777.8644 Press = 195.8833 -Volume = 10849.9342 + 2 0.956996 1.08694e-05 + 2 104.52 0.00150776 +---------------- Step 1275000 ----- CPU = 12104.7518 (sec) ---------------- +TotEng = -3338.1934 KinEng = 651.4811 Temp = 301.8763 +PotEng = -3989.6745 E_bond = 1.7297 E_angle = 1.6342 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2290 +E_coul = 26993.0450 E_long = -31751.3125 Press = 304.9711 +Volume = 10948.6278 SHAKE stats (type/ave/delta) on step 1280000 - 2 0.957026 9.69516e-06 - 2 104.52 0.000735339 ----------------- Step 1280000 ----- CPU = 19503.2083 (sec) ---------------- -TotEng = -3298.5728 KinEng = 630.8016 Temp = 292.2940 -PotEng = -3929.3744 E_bond = 1.2893 E_angle = 1.4895 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.1183 -E_coul = 27076.8966 E_long = -31779.1681 Press = 404.4133 -Volume = 11031.6108 + 2 0.957037 6.61675e-06 + 2 104.52 0.000608636 +---------------- Step 1280000 ----- CPU = 12152.3509 (sec) ---------------- +TotEng = -3326.3050 KinEng = 653.0028 Temp = 302.5814 +PotEng = -3979.3078 E_bond = 0.1847 E_angle = 2.4527 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7021 +E_coul = 27017.6755 E_long = -31749.3228 Press = -66.5233 +Volume = 10976.7046 SHAKE stats (type/ave/delta) on step 1285000 - 2 0.957061 7.39918e-06 - 2 104.52 0.000843903 ----------------- Step 1285000 ----- CPU = 19566.2339 (sec) ---------------- -TotEng = -3352.8843 KinEng = 629.8271 Temp = 291.8425 -PotEng = -3982.7114 E_bond = 0.8563 E_angle = 2.3585 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.4748 -E_coul = 27064.4703 E_long = -31778.8714 Press = -401.7517 -Volume = 10775.2419 + 2 0.957029 8.66155e-06 + 2 104.52 0.000706229 +---------------- Step 1285000 ----- CPU = 12200.4934 (sec) ---------------- +TotEng = -3319.1122 KinEng = 649.1125 Temp = 300.7787 +PotEng = -3968.2248 E_bond = 3.4179 E_angle = 3.9623 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.3833 +E_coul = 27020.0287 E_long = -31749.0169 Press = 443.4767 +Volume = 10819.8678 SHAKE stats (type/ave/delta) on step 1290000 - 2 0.957001 6.97869e-06 - 2 104.52 0.000434787 ----------------- Step 1290000 ----- CPU = 19638.9956 (sec) ---------------- -TotEng = -3321.4999 KinEng = 650.5350 Temp = 301.4379 -PotEng = -3972.0349 E_bond = 1.4935 E_angle = 0.6509 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.1258 -E_coul = 27039.8775 E_long = -31779.1825 Press = 198.0743 -Volume = 10938.3497 + 2 0.956993 5.46954e-06 + 2 104.52 0.000460244 +---------------- Step 1290000 ----- CPU = 12248.9783 (sec) ---------------- +TotEng = -3281.0973 KinEng = 664.1013 Temp = 307.7241 +PotEng = -3945.1987 E_bond = 1.4381 E_angle = 2.3472 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2821 +E_coul = 27058.7679 E_long = -31747.0339 Press = 51.8457 +Volume = 10906.5445 SHAKE stats (type/ave/delta) on step 1295000 - 2 0.956973 4.95558e-06 - 2 104.52 0.000419218 ----------------- Step 1295000 ----- CPU = 19726.2208 (sec) ---------------- -TotEng = -3310.4760 KinEng = 640.2206 Temp = 296.6585 -PotEng = -3950.6967 E_bond = 1.4063 E_angle = 0.7616 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.9913 -E_coul = 27059.0540 E_long = -31780.9099 Press = 207.0384 -Volume = 11144.5024 + 2 0.956983 8.85868e-06 + 2 104.52 0.000633305 +---------------- Step 1295000 ----- CPU = 12296.0544 (sec) ---------------- +TotEng = -3261.3624 KinEng = 636.1093 Temp = 294.7535 +PotEng = -3897.4717 E_bond = 2.0511 E_angle = 1.8284 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0610 +E_coul = 27088.7022 E_long = -31748.1144 Press = 234.6563 +Volume = 11071.1634 SHAKE stats (type/ave/delta) on step 1300000 - 2 0.956999 1.07536e-05 - 2 104.52 0.000897426 ----------------- Step 1300000 ----- CPU = 19802.1533 (sec) ---------------- -TotEng = -3341.7492 KinEng = 659.7174 Temp = 305.6927 -PotEng = -4001.4665 E_bond = 0.8383 E_angle = 0.6777 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.4815 -E_coul = 27011.8945 E_long = -31778.3586 Press = -131.8356 -Volume = 11078.7730 + 2 0.957037 4.23642e-06 + 2 104.52 0.000436968 +---------------- Step 1300000 ----- CPU = 12344.3351 (sec) ---------------- +TotEng = -3316.9083 KinEng = 627.1995 Temp = 290.6249 +PotEng = -3944.1078 E_bond = 1.0020 E_angle = 1.6467 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.9330 +E_coul = 27080.7455 E_long = -31750.4351 Press = 28.9985 +Volume = 10687.2292 SHAKE stats (type/ave/delta) on step 1305000 - 2 0.956966 7.57349e-06 - 2 104.52 0.000645196 ----------------- Step 1305000 ----- CPU = 19890.1363 (sec) ---------------- -TotEng = -3354.3136 KinEng = 650.2690 Temp = 301.3146 -PotEng = -4004.5826 E_bond = 1.6239 E_angle = 1.7256 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.4212 -E_coul = 27014.6958 E_long = -31779.0491 Press = -239.0351 -Volume = 10931.7368 + 2 0.957025 8.73389e-06 + 2 104.52 0.000523504 +---------------- Step 1305000 ----- CPU = 12393.7075 (sec) ---------------- +TotEng = -3258.3101 KinEng = 672.4407 Temp = 311.5883 +PotEng = -3930.7508 E_bond = 3.4825 E_angle = 1.3569 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.7914 +E_coul = 27047.0490 E_long = -31748.4306 Press = 1094.9925 +Volume = 10826.1367 SHAKE stats (type/ave/delta) on step 1310000 - 2 0.95704 1.14254e-05 - 2 104.52 0.00160632 ----------------- Step 1310000 ----- CPU = 19975.0947 (sec) ---------------- -TotEng = -3262.0088 KinEng = 660.0662 Temp = 305.8543 -PotEng = -3922.0750 E_bond = 0.6475 E_angle = 0.6389 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1074 -E_coul = 27121.5452 E_long = -31780.0139 Press = -332.9019 -Volume = 11230.6941 + 2 0.957019 5.45085e-06 + 2 104.52 0.000385284 +---------------- Step 1310000 ----- CPU = 12440.4190 (sec) ---------------- +TotEng = -3303.7165 KinEng = 644.3432 Temp = 298.5688 +PotEng = -3948.0597 E_bond = 0.3734 E_angle = 4.2071 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1059 +E_coul = 27052.8952 E_long = -31748.6414 Press = -117.1491 +Volume = 11182.4002 SHAKE stats (type/ave/delta) on step 1315000 - 2 0.956957 1.01071e-05 - 2 104.52 0.000686048 ----------------- Step 1315000 ----- CPU = 20068.1976 (sec) ---------------- -TotEng = -3302.2000 KinEng = 662.7274 Temp = 307.0874 -PotEng = -3964.9274 E_bond = 0.6258 E_angle = 0.7063 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.1350 -E_coul = 27091.8865 E_long = -31777.2810 Press = -412.4666 -Volume = 10888.6491 + 2 0.956987 6.34973e-06 + 2 104.52 0.000666287 +---------------- Step 1315000 ----- CPU = 12487.8617 (sec) ---------------- +TotEng = -3281.4033 KinEng = 691.0059 Temp = 320.1908 +PotEng = -3972.4091 E_bond = 0.2597 E_angle = 2.4057 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.7140 +E_coul = 27083.5512 E_long = -31752.3397 Press = -553.4778 +Volume = 10683.2183 SHAKE stats (type/ave/delta) on step 1320000 - 2 0.956983 8.37412e-06 - 2 104.52 0.000738638 ----------------- Step 1320000 ----- CPU = 20145.2857 (sec) ---------------- -TotEng = -3277.0617 KinEng = 642.5276 Temp = 297.7275 -PotEng = -3919.5893 E_bond = 0.7480 E_angle = 0.9400 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.3490 -E_coul = 27144.5582 E_long = -31778.1843 Press = -355.8482 -Volume = 10943.4723 + 2 0.956996 8.44592e-06 + 2 104.52 0.000813971 +---------------- Step 1320000 ----- CPU = 12535.5655 (sec) ---------------- +TotEng = -3326.0491 KinEng = 625.0307 Temp = 289.6199 +PotEng = -3951.0797 E_bond = 0.4896 E_angle = 1.0179 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3623 +E_coul = 27069.9298 E_long = -31748.8793 Press = -253.3660 +Volume = 10832.6919 SHAKE stats (type/ave/delta) on step 1325000 - 2 0.956989 5.72322e-06 - 2 104.52 0.000422744 ----------------- Step 1325000 ----- CPU = 20238.8564 (sec) ---------------- -TotEng = -3330.4794 KinEng = 625.3888 Temp = 289.7859 -PotEng = -3955.8682 E_bond = 0.5229 E_angle = 1.0541 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.7330 -E_coul = 27045.4554 E_long = -31776.6336 Press = 719.1988 -Volume = 10965.4607 + 2 0.957023 8.05827e-06 + 2 104.52 0.000442147 +---------------- Step 1325000 ----- CPU = 12582.3759 (sec) ---------------- +TotEng = -3320.2129 KinEng = 629.4258 Temp = 291.6565 +PotEng = -3949.6387 E_bond = 0.7271 E_angle = 1.2776 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.1749 +E_coul = 27102.6260 E_long = -31749.4443 Press = -787.7392 +Volume = 10899.8909 SHAKE stats (type/ave/delta) on step 1330000 - 2 0.957049 5.60489e-06 - 2 104.52 0.000486643 ----------------- Step 1330000 ----- CPU = 20330.7301 (sec) ---------------- -TotEng = -3334.2805 KinEng = 604.6417 Temp = 280.1723 -PotEng = -3938.9223 E_bond = 1.4919 E_angle = 1.5990 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.6816 -E_coul = 27051.1007 E_long = -31777.7955 Press = 835.5853 -Volume = 10926.9311 + 2 0.956998 1.3782e-05 + 2 104.52 0.00152939 +---------------- Step 1330000 ----- CPU = 12631.0310 (sec) ---------------- +TotEng = -3197.2413 KinEng = 668.1329 Temp = 309.5922 +PotEng = -3865.3742 E_bond = 1.0343 E_angle = 2.0556 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.1184 +E_coul = 27145.7380 E_long = -31750.3206 Press = 835.7960 +Volume = 10836.2199 SHAKE stats (type/ave/delta) on step 1335000 - 2 0.956983 5.02413e-06 - 2 104.52 0.000453914 ----------------- Step 1335000 ----- CPU = 20406.8045 (sec) ---------------- -TotEng = -3315.9380 KinEng = 680.0055 Temp = 315.0936 -PotEng = -3995.9434 E_bond = 0.6809 E_angle = 2.7212 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 826.0148 -E_coul = 26952.8596 E_long = -31778.2199 Press = 1850.0922 -Volume = 10742.0782 + 2 0.957009 5.90827e-06 + 2 104.52 0.00066131 +---------------- Step 1335000 ----- CPU = 12679.2959 (sec) ---------------- +TotEng = -3287.3761 KinEng = 661.6714 Temp = 306.5981 +PotEng = -3949.0475 E_bond = 0.6744 E_angle = 2.1128 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8723 +E_coul = 27044.5897 E_long = -31749.2967 Press = 140.2236 +Volume = 10955.3027 SHAKE stats (type/ave/delta) on step 1340000 - 2 0.957041 7.40823e-06 - 2 104.52 0.000564372 ----------------- Step 1340000 ----- CPU = 20481.7263 (sec) ---------------- -TotEng = -3297.5036 KinEng = 651.0128 Temp = 301.6592 -PotEng = -3948.5164 E_bond = 0.0934 E_angle = 1.0011 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.7424 -E_coul = 27089.3874 E_long = -31778.7408 Press = -363.7785 -Volume = 11234.7941 + 2 0.956998 4.46734e-06 + 2 104.52 0.000399413 +---------------- Step 1340000 ----- CPU = 12726.6589 (sec) ---------------- +TotEng = -3282.4332 KinEng = 645.4671 Temp = 299.0896 +PotEng = -3927.9003 E_bond = 0.4355 E_angle = 1.7185 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.6453 +E_coul = 27043.7565 E_long = -31746.4561 Press = 930.0643 +Volume = 10955.1647 SHAKE stats (type/ave/delta) on step 1345000 - 2 0.957076 8.15725e-06 - 2 104.52 0.000537353 ----------------- Step 1345000 ----- CPU = 20558.2483 (sec) ---------------- -TotEng = -3320.6854 KinEng = 631.4445 Temp = 292.5919 -PotEng = -3952.1300 E_bond = 1.2046 E_angle = 1.7833 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.7100 -E_coul = 27022.5038 E_long = -31777.3316 Press = 688.7088 -Volume = 11181.3941 + 2 0.957032 5.74289e-06 + 2 104.52 0.000572858 +---------------- Step 1345000 ----- CPU = 12775.4008 (sec) ---------------- +TotEng = -3268.3022 KinEng = 664.4257 Temp = 307.8744 +PotEng = -3932.7279 E_bond = 0.7676 E_angle = 0.7714 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.5113 +E_coul = 27053.8026 E_long = -31748.5807 Press = 713.3397 +Volume = 10870.4217 SHAKE stats (type/ave/delta) on step 1350000 - 2 0.957035 6.30215e-06 - 2 104.52 0.000699123 ----------------- Step 1350000 ----- CPU = 20630.8359 (sec) ---------------- -TotEng = -3308.7462 KinEng = 626.1981 Temp = 290.1609 -PotEng = -3934.9443 E_bond = 1.8371 E_angle = 1.3127 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.0791 -E_coul = 27131.6561 E_long = -31779.8293 Press = -752.8979 -Volume = 11128.7404 + 2 0.957015 1.057e-05 + 2 104.52 0.00131278 +---------------- Step 1350000 ----- CPU = 12823.6363 (sec) ---------------- +TotEng = -3297.7468 KinEng = 659.1621 Temp = 305.4354 +PotEng = -3956.9089 E_bond = 1.3216 E_angle = 1.0441 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.0076 +E_coul = 27036.9486 E_long = -31749.2309 Press = 68.3715 +Volume = 10987.2411 SHAKE stats (type/ave/delta) on step 1355000 - 2 0.956964 3.9744e-06 - 2 104.52 0.000409645 ----------------- Step 1355000 ----- CPU = 20704.9306 (sec) ---------------- -TotEng = -3319.7792 KinEng = 658.7957 Temp = 305.2656 -PotEng = -3978.5749 E_bond = 1.4559 E_angle = 1.4849 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.6843 -E_coul = 27033.0521 E_long = -31778.2521 Press = 199.1106 -Volume = 10942.1382 + 2 0.957021 6.52641e-06 + 2 104.52 0.000556518 +---------------- Step 1355000 ----- CPU = 12871.6262 (sec) ---------------- +TotEng = -3254.2578 KinEng = 670.3333 Temp = 310.6118 +PotEng = -3924.5911 E_bond = 1.3447 E_angle = 2.7018 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.2674 +E_coul = 27009.5046 E_long = -31746.4097 Press = 1026.5810 +Volume = 11306.7495 SHAKE stats (type/ave/delta) on step 1360000 - 2 0.956963 7.14905e-06 - 2 104.52 0.000595199 ----------------- Step 1360000 ----- CPU = 20778.5084 (sec) ---------------- -TotEng = -3256.5470 KinEng = 676.9979 Temp = 313.7000 -PotEng = -3933.5449 E_bond = 1.8403 E_angle = 0.6920 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.7981 -E_coul = 27105.0027 E_long = -31779.8780 Press = 546.4159 -Volume = 10715.8167 + 2 0.956983 7.37077e-06 + 2 104.52 0.000632053 +---------------- Step 1360000 ----- CPU = 12920.2908 (sec) ---------------- +TotEng = -3290.7086 KinEng = 627.2842 Temp = 290.6642 +PotEng = -3917.9928 E_bond = 0.5730 E_angle = 1.7904 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.6058 +E_coul = 27081.9153 E_long = -31746.8773 Press = 372.4716 +Volume = 10943.1142 SHAKE stats (type/ave/delta) on step 1365000 - 2 0.957024 1.4921e-05 - 2 104.52 0.00163427 ----------------- Step 1365000 ----- CPU = 20853.2117 (sec) ---------------- -TotEng = -3293.0694 KinEng = 629.8834 Temp = 291.8685 -PotEng = -3922.9527 E_bond = 1.4070 E_angle = 2.6170 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.4136 -E_coul = 27124.5288 E_long = -31775.9191 Press = -44.2977 -Volume = 10873.1960 + 2 0.956951 8.49816e-06 + 2 104.52 0.000560437 +---------------- Step 1365000 ----- CPU = 12969.1169 (sec) ---------------- +TotEng = -3365.2507 KinEng = 646.1777 Temp = 299.4188 +PotEng = -4011.4284 E_bond = 1.1696 E_angle = 2.0133 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.6075 +E_coul = 26939.4381 E_long = -31749.6568 Press = 718.7840 +Volume = 10670.0230 SHAKE stats (type/ave/delta) on step 1370000 - 2 0.957026 9.79919e-06 - 2 104.52 0.000773351 ----------------- Step 1370000 ----- CPU = 20917.8798 (sec) ---------------- -TotEng = -3308.2779 KinEng = 619.2408 Temp = 286.9371 -PotEng = -3927.5187 E_bond = 0.8759 E_angle = 1.1676 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6835 -E_coul = 27123.0957 E_long = -31779.3414 Press = -113.5020 -Volume = 11000.1192 + 2 0.956994 8.62122e-06 + 2 104.52 0.000632004 +---------------- Step 1370000 ----- CPU = 13018.1202 (sec) ---------------- +TotEng = -3300.3484 KinEng = 630.0056 Temp = 291.9252 +PotEng = -3930.3541 E_bond = 0.5396 E_angle = 1.0367 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9088 +E_coul = 27088.1187 E_long = -31751.9578 Press = 151.5372 +Volume = 10906.7120 SHAKE stats (type/ave/delta) on step 1375000 - 2 0.956969 8.89552e-06 - 2 104.52 0.000558523 ----------------- Step 1375000 ----- CPU = 20992.5202 (sec) ---------------- -TotEng = -3259.2810 KinEng = 626.7517 Temp = 290.4174 -PotEng = -3886.0327 E_bond = 1.6942 E_angle = 1.1068 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.7064 -E_coul = 27131.1397 E_long = -31771.6797 Press = 673.9235 -Volume = 11007.9729 + 2 0.956982 1.15041e-05 + 2 104.52 0.000943201 +---------------- Step 1375000 ----- CPU = 13066.4797 (sec) ---------------- +TotEng = -3332.7540 KinEng = 642.8612 Temp = 297.8821 +PotEng = -3975.6153 E_bond = 1.0024 E_angle = 2.3956 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.9437 +E_coul = 26989.2911 E_long = -31752.2481 Press = 556.4950 +Volume = 10883.4704 SHAKE stats (type/ave/delta) on step 1380000 - 2 0.957029 5.89316e-06 - 2 104.52 0.000503975 ----------------- Step 1380000 ----- CPU = 21049.8444 (sec) ---------------- -TotEng = -3332.2681 KinEng = 625.0822 Temp = 289.6438 -PotEng = -3957.3503 E_bond = 0.5978 E_angle = 1.8972 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.8653 -E_coul = 27017.8138 E_long = -31779.5245 Press = 1477.4059 -Volume = 10837.3874 + 2 0.956988 5.99396e-06 + 2 104.52 0.000439259 +---------------- Step 1380000 ----- CPU = 13111.7741 (sec) ---------------- +TotEng = -3308.6774 KinEng = 625.5606 Temp = 289.8655 +PotEng = -3934.2379 E_bond = 0.5501 E_angle = 1.7792 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.9271 +E_coul = 27044.5683 E_long = -31749.0627 Press = 934.2878 +Volume = 10947.4042 SHAKE stats (type/ave/delta) on step 1385000 - 2 0.95696 1.17221e-05 - 2 104.52 0.00111605 ----------------- Step 1385000 ----- CPU = 21134.2581 (sec) ---------------- -TotEng = -3267.4407 KinEng = 659.9039 Temp = 305.7791 -PotEng = -3927.3446 E_bond = 1.1503 E_angle = 1.3396 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.1449 -E_coul = 27141.4556 E_long = -31775.4349 Press = -626.1445 -Volume = 10901.4148 + 2 0.957007 1.03743e-05 + 2 104.52 0.000636051 +---------------- Step 1385000 ----- CPU = 13156.8334 (sec) ---------------- +TotEng = -3277.7295 KinEng = 648.3262 Temp = 300.4144 +PotEng = -3926.0558 E_bond = 0.8537 E_angle = 2.1183 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9716 +E_coul = 27121.1043 E_long = -31750.1037 Press = -965.8407 +Volume = 11049.4549 SHAKE stats (type/ave/delta) on step 1390000 - 2 0.957005 7.65642e-06 - 2 104.52 0.000635988 ----------------- Step 1390000 ----- CPU = 21212.5256 (sec) ---------------- -TotEng = -3309.4721 KinEng = 671.3369 Temp = 311.0768 -PotEng = -3980.8090 E_bond = 1.8213 E_angle = 1.2284 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.0733 -E_coul = 27016.1941 E_long = -31780.1260 Press = 966.0559 -Volume = 10772.8237 + 2 0.957 1.10418e-05 + 2 104.52 0.000730366 +---------------- Step 1390000 ----- CPU = 13201.8393 (sec) ---------------- +TotEng = -3322.3982 KinEng = 653.3937 Temp = 302.7625 +PotEng = -3975.7919 E_bond = 0.8424 E_angle = 1.7367 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.1495 +E_coul = 26968.4730 E_long = -31746.9935 Press = 1043.2794 +Volume = 10891.8476 SHAKE stats (type/ave/delta) on step 1395000 - 2 0.95698 1.77368e-05 - 2 104.52 0.00106774 ----------------- Step 1395000 ----- CPU = 21290.1447 (sec) ---------------- -TotEng = -3306.9229 KinEng = 643.5961 Temp = 298.2226 -PotEng = -3950.5190 E_bond = 0.7419 E_angle = 1.6883 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.7226 -E_coul = 27070.9812 E_long = -31775.6531 Press = 43.4200 -Volume = 11088.2818 + 2 0.956949 6.05019e-06 + 2 104.52 0.000505654 +---------------- Step 1395000 ----- CPU = 13247.6635 (sec) ---------------- +TotEng = -3314.0741 KinEng = 660.4304 Temp = 306.0231 +PotEng = -3974.5045 E_bond = 0.1936 E_angle = 0.5268 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.0354 +E_coul = 27003.3570 E_long = -31750.6173 Press = -209.5808 +Volume = 11421.9651 SHAKE stats (type/ave/delta) on step 1400000 - 2 0.956965 1.30461e-05 - 2 104.52 0.00115277 ----------------- Step 1400000 ----- CPU = 21358.2992 (sec) ---------------- -TotEng = -3335.5235 KinEng = 632.7002 Temp = 293.1737 -PotEng = -3968.2236 E_bond = 0.7474 E_angle = 1.1781 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4661 -E_coul = 27050.9009 E_long = -31780.5162 Press = -64.1408 -Volume = 11025.8693 + 2 0.957023 4.84885e-06 + 2 104.52 0.00036711 +---------------- Step 1400000 ----- CPU = 13293.2615 (sec) ---------------- +TotEng = -3390.2918 KinEng = 628.5281 Temp = 291.2405 +PotEng = -4018.8198 E_bond = 0.4632 E_angle = 1.8529 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.5939 +E_coul = 26932.4826 E_long = -31747.2124 Press = 276.7268 +Volume = 11034.1759 SHAKE stats (type/ave/delta) on step 1405000 - 2 0.956948 7.38812e-06 - 2 104.52 0.000846899 ----------------- Step 1405000 ----- CPU = 21441.0569 (sec) ---------------- -TotEng = -3311.6618 KinEng = 675.3991 Temp = 312.9591 -PotEng = -3987.0609 E_bond = 1.5103 E_angle = 0.9833 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.4807 -E_coul = 27037.7460 E_long = -31776.7812 Press = 47.5716 -Volume = 10805.3997 + 2 0.956996 1.04516e-05 + 2 104.52 0.000968104 +---------------- Step 1405000 ----- CPU = 13342.4418 (sec) ---------------- +TotEng = -3349.0659 KinEng = 642.9319 Temp = 297.9148 +PotEng = -3991.9978 E_bond = 0.7536 E_angle = 1.1108 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.4532 +E_coul = 26986.8574 E_long = -31749.1728 Press = -66.9259 +Volume = 11109.7193 SHAKE stats (type/ave/delta) on step 1410000 - 2 0.956955 8.34228e-06 - 2 104.52 0.000593656 ----------------- Step 1410000 ----- CPU = 21529.4132 (sec) ---------------- -TotEng = -3213.5544 KinEng = 657.0603 Temp = 304.4615 -PotEng = -3870.6147 E_bond = 2.7162 E_angle = 2.3896 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1325 -E_coul = 27157.1344 E_long = -31776.9874 Press = 429.1131 -Volume = 11021.7584 + 2 0.957004 8.00891e-06 + 2 104.52 0.000517934 +---------------- Step 1410000 ----- CPU = 13390.2105 (sec) ---------------- +TotEng = -3311.4182 KinEng = 627.7645 Temp = 290.8867 +PotEng = -3939.1827 E_bond = 0.2864 E_angle = 1.6418 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.3566 +E_coul = 27058.1325 E_long = -31748.6001 Press = 179.0110 +Volume = 11025.0193 SHAKE stats (type/ave/delta) on step 1415000 - 2 0.956991 4.65468e-06 - 2 104.52 0.000441267 ----------------- Step 1415000 ----- CPU = 21600.6762 (sec) ---------------- -TotEng = -3318.5567 KinEng = 617.9026 Temp = 286.3170 -PotEng = -3936.4593 E_bond = 0.9828 E_angle = 2.5550 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.5781 -E_coul = 27108.5983 E_long = -31781.1735 Press = -92.9953 -Volume = 10811.6062 + 2 0.957006 6.74794e-06 + 2 104.52 0.000586623 +---------------- Step 1415000 ----- CPU = 13438.5822 (sec) ---------------- +TotEng = -3333.3735 KinEng = 649.9429 Temp = 301.1635 +PotEng = -3983.3163 E_bond = 1.2467 E_angle = 1.9237 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.1999 +E_coul = 26983.4867 E_long = -31750.1734 Press = 345.5324 +Volume = 11048.8615 SHAKE stats (type/ave/delta) on step 1420000 - 2 0.957067 6.93062e-06 - 2 104.52 0.000594993 ----------------- Step 1420000 ----- CPU = 21660.9392 (sec) ---------------- -TotEng = -3336.7471 KinEng = 655.0936 Temp = 303.5502 -PotEng = -3991.8407 E_bond = 1.4767 E_angle = 3.2859 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.2958 -E_coul = 27007.2864 E_long = -31778.1854 Press = 159.0851 -Volume = 11177.9062 + 2 0.957016 6.61152e-06 + 2 104.52 0.000459097 +---------------- Step 1420000 ----- CPU = 13485.7315 (sec) ---------------- +TotEng = -3389.0327 KinEng = 625.1483 Temp = 289.6745 +PotEng = -4014.1811 E_bond = 0.8763 E_angle = 2.0875 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.2492 +E_coul = 26942.9643 E_long = -31752.3583 Press = 644.0925 +Volume = 10858.0656 SHAKE stats (type/ave/delta) on step 1425000 - 2 0.956986 6.48656e-06 - 2 104.52 0.000516323 ----------------- Step 1425000 ----- CPU = 21737.9779 (sec) ---------------- -TotEng = -3314.1069 KinEng = 653.1144 Temp = 302.6331 -PotEng = -3967.2213 E_bond = 1.3768 E_angle = 3.2719 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.2294 -E_coul = 27010.6045 E_long = -31779.7039 Press = 956.8550 -Volume = 10833.1265 + 2 0.957018 5.85763e-06 + 2 104.52 0.000482381 +---------------- Step 1425000 ----- CPU = 13533.2211 (sec) ---------------- +TotEng = -3319.6496 KinEng = 654.8979 Temp = 303.4595 +PotEng = -3974.5475 E_bond = 1.7670 E_angle = 1.1612 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8360 +E_coul = 27018.8307 E_long = -31750.1424 Press = 151.9918 +Volume = 10875.3865 SHAKE stats (type/ave/delta) on step 1430000 - 2 0.956999 4.42781e-06 - 2 104.52 0.000449565 ----------------- Step 1430000 ----- CPU = 21812.6284 (sec) ---------------- -TotEng = -3335.4713 KinEng = 674.0091 Temp = 312.3150 -PotEng = -4009.4804 E_bond = 1.2352 E_angle = 0.5337 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0627 -E_coul = 27023.0331 E_long = -31778.3452 Press = -392.1270 -Volume = 10913.5310 + 2 0.956996 4.79109e-06 + 2 104.52 0.000416504 +---------------- Step 1430000 ----- CPU = 13581.6027 (sec) ---------------- +TotEng = -3274.9691 KinEng = 641.7595 Temp = 297.3715 +PotEng = -3916.7286 E_bond = 1.1818 E_angle = 0.6837 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.4084 +E_coul = 27125.1043 E_long = -31749.1067 Press = -341.0192 +Volume = 11148.9424 SHAKE stats (type/ave/delta) on step 1435000 - 2 0.95695 6.83984e-06 - 2 104.52 0.000509901 ----------------- Step 1435000 ----- CPU = 21871.2215 (sec) ---------------- -TotEng = -3350.2906 KinEng = 620.1696 Temp = 287.3675 -PotEng = -3970.4603 E_bond = 1.6319 E_angle = 3.2124 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.5381 -E_coul = 27046.6690 E_long = -31780.5117 Press = -78.4470 -Volume = 10834.2321 + 2 0.957078 1.03992e-05 + 2 104.52 0.000703425 +---------------- Step 1435000 ----- CPU = 13630.5121 (sec) ---------------- +TotEng = -3324.0856 KinEng = 650.5758 Temp = 301.4568 +PotEng = -3974.6614 E_bond = 2.8975 E_angle = 0.4805 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.3152 +E_coul = 27026.1428 E_long = -31749.4973 Press = -404.0621 +Volume = 10974.8958 SHAKE stats (type/ave/delta) on step 1440000 - 2 0.956943 4.57596e-06 - 2 104.52 0.000406574 ----------------- Step 1440000 ----- CPU = 21958.8950 (sec) ---------------- -TotEng = -3293.7590 KinEng = 647.6003 Temp = 300.0780 -PotEng = -3941.3592 E_bond = 1.5199 E_angle = 1.7007 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.1303 -E_coul = 27086.6527 E_long = -31779.3628 Press = 546.6109 -Volume = 10818.5008 + 2 0.956948 1.4722e-05 + 2 104.52 0.00106221 +---------------- Step 1440000 ----- CPU = 13678.3245 (sec) ---------------- +TotEng = -3301.8994 KinEng = 665.3925 Temp = 308.3224 +PotEng = -3967.2919 E_bond = 0.4499 E_angle = 3.3424 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.6778 +E_coul = 27060.8792 E_long = -31745.6413 Press = -558.2325 +Volume = 10935.5892 SHAKE stats (type/ave/delta) on step 1445000 - 2 0.956997 8.81869e-06 - 2 104.52 0.000687364 ----------------- Step 1445000 ----- CPU = 22046.4800 (sec) ---------------- -TotEng = -3288.7978 KinEng = 631.5191 Temp = 292.6265 -PotEng = -3920.3169 E_bond = 0.4693 E_angle = 0.9652 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.8867 -E_coul = 27120.0034 E_long = -31776.6416 Press = -378.7827 -Volume = 11241.1108 + 2 0.956988 1.78538e-05 + 2 104.52 0.00157224 +---------------- Step 1445000 ----- CPU = 13725.8410 (sec) ---------------- +TotEng = -3296.3987 KinEng = 635.0720 Temp = 294.2728 +PotEng = -3931.4707 E_bond = 1.0605 E_angle = 0.4330 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.3389 +E_coul = 27143.5567 E_long = -31748.8597 Press = -941.1276 +Volume = 10895.7755 SHAKE stats (type/ave/delta) on step 1450000 - 2 0.957008 5.1021e-06 - 2 104.52 0.000377173 ----------------- Step 1450000 ----- CPU = 22121.9662 (sec) ---------------- -TotEng = -3277.6781 KinEng = 667.2073 Temp = 309.1633 -PotEng = -3944.8854 E_bond = 1.3780 E_angle = 0.9003 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.2229 -E_coul = 27085.7886 E_long = -31778.1753 Press = 156.0395 -Volume = 10993.9579 + 2 0.95696 6.22717e-06 + 2 104.52 0.000446027 +---------------- Step 1450000 ----- CPU = 13773.8364 (sec) ---------------- +TotEng = -3221.8185 KinEng = 673.6634 Temp = 312.1548 +PotEng = -3895.4819 E_bond = 0.7380 E_angle = 1.6850 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6651 +E_coul = 27118.0854 E_long = -31749.6555 Press = 497.9760 +Volume = 10833.5566 SHAKE stats (type/ave/delta) on step 1455000 - 2 0.957014 5.35183e-06 - 2 104.52 0.000468554 ----------------- Step 1455000 ----- CPU = 22200.8236 (sec) ---------------- -TotEng = -3324.5814 KinEng = 636.2342 Temp = 294.8113 -PotEng = -3960.8157 E_bond = 1.0824 E_angle = 0.9018 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.6987 -E_coul = 27067.4330 E_long = -31776.9317 Press = -7.5044 -Volume = 11143.5289 + 2 0.957035 1.11316e-05 + 2 104.52 0.000886566 +---------------- Step 1455000 ----- CPU = 13822.1215 (sec) ---------------- +TotEng = -3282.9922 KinEng = 639.4720 Temp = 296.3116 +PotEng = -3922.4642 E_bond = 2.3023 E_angle = 1.7579 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.0996 +E_coul = 27087.3874 E_long = -31750.0114 Press = 653.1357 +Volume = 10801.2482 SHAKE stats (type/ave/delta) on step 1460000 - 2 0.956966 1.40344e-05 - 2 104.52 0.000894336 ----------------- Step 1460000 ----- CPU = 22277.6989 (sec) ---------------- -TotEng = -3293.1586 KinEng = 639.2353 Temp = 296.2019 -PotEng = -3932.3939 E_bond = 0.7648 E_angle = 1.8632 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8160 -E_coul = 27093.1978 E_long = -31779.0356 Press = 116.0358 -Volume = 11244.6621 + 2 0.95699 1.17627e-05 + 2 104.52 0.000980312 +---------------- Step 1460000 ----- CPU = 13869.8174 (sec) ---------------- +TotEng = -3323.5782 KinEng = 646.9302 Temp = 299.7675 +PotEng = -3970.5084 E_bond = 0.6243 E_angle = 0.6499 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.2166 +E_coul = 27002.6164 E_long = -31749.6156 Press = 114.0280 +Volume = 11205.6014 SHAKE stats (type/ave/delta) on step 1465000 - 2 0.956997 4.70243e-06 - 2 104.52 0.000391245 ----------------- Step 1465000 ----- CPU = 22352.0413 (sec) ---------------- -TotEng = -3223.7302 KinEng = 651.2173 Temp = 301.7540 -PotEng = -3874.9475 E_bond = 1.1628 E_angle = 0.6834 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.6417 -E_coul = 27191.9820 E_long = -31778.4174 Press = -274.8066 -Volume = 11224.2735 + 2 0.957028 8.3649e-06 + 2 104.52 0.000701262 +---------------- Step 1465000 ----- CPU = 13917.1427 (sec) ---------------- +TotEng = -3316.8420 KinEng = 649.7781 Temp = 301.0871 +PotEng = -3966.6201 E_bond = 1.6100 E_angle = 1.8261 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.8648 +E_coul = 27044.7051 E_long = -31749.6262 Press = -412.9303 +Volume = 11170.9003 SHAKE stats (type/ave/delta) on step 1470000 - 2 0.956997 7.89633e-06 - 2 104.52 0.000581972 ----------------- Step 1470000 ----- CPU = 22426.5204 (sec) ---------------- -TotEng = -3247.7737 KinEng = 638.2910 Temp = 295.7644 -PotEng = -3886.0648 E_bond = 1.3381 E_angle = 0.7619 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.0824 -E_coul = 27202.0810 E_long = -31778.3281 Press = -930.4413 -Volume = 11322.0128 + 2 0.956998 1.34503e-05 + 2 104.52 0.000957569 +---------------- Step 1470000 ----- CPU = 13963.8000 (sec) ---------------- +TotEng = -3310.7369 KinEng = 638.4161 Temp = 295.8223 +PotEng = -3949.1530 E_bond = 1.3768 E_angle = 3.9130 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.0803 +E_coul = 27008.9475 E_long = -31748.4706 Press = 522.8519 +Volume = 11025.3434 SHAKE stats (type/ave/delta) on step 1475000 - 2 0.956989 7.48161e-06 - 2 104.52 0.000578235 ----------------- Step 1475000 ----- CPU = 22497.4604 (sec) ---------------- -TotEng = -3241.3003 KinEng = 672.0101 Temp = 311.3888 -PotEng = -3913.3104 E_bond = 0.9001 E_angle = 3.2387 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2187 -E_coul = 27120.6617 E_long = -31777.3294 Press = 371.2549 -Volume = 10950.1316 + 2 0.956986 1.13266e-05 + 2 104.52 0.000610866 +---------------- Step 1475000 ----- CPU = 14010.3701 (sec) ---------------- +TotEng = -3305.8969 KinEng = 614.4190 Temp = 284.7028 +PotEng = -3920.3159 E_bond = 1.5457 E_angle = 3.1624 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.9622 +E_coul = 27043.4380 E_long = -31748.4241 Press = 1256.3627 +Volume = 11000.5972 SHAKE stats (type/ave/delta) on step 1480000 - 2 0.957022 6.551e-06 - 2 104.52 0.000530746 ----------------- Step 1480000 ----- CPU = 22560.0358 (sec) ---------------- -TotEng = -3338.9513 KinEng = 632.0305 Temp = 292.8634 -PotEng = -3970.9817 E_bond = 0.7587 E_angle = 1.6284 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.5612 -E_coul = 27037.8340 E_long = -31775.7641 Press = 176.8820 -Volume = 11023.1929 + 2 0.956997 1.27345e-05 + 2 104.52 0.00109063 +---------------- Step 1480000 ----- CPU = 14057.9218 (sec) ---------------- +TotEng = -3289.4810 KinEng = 636.3054 Temp = 294.8443 +PotEng = -3925.7864 E_bond = 0.7702 E_angle = 0.7853 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.1608 +E_coul = 27111.9343 E_long = -31749.4369 Press = -759.4649 +Volume = 11124.5535 SHAKE stats (type/ave/delta) on step 1485000 - 2 0.957016 4.90312e-06 - 2 104.52 0.000411922 ----------------- Step 1485000 ----- CPU = 22626.8964 (sec) ---------------- -TotEng = -3249.2405 KinEng = 664.1345 Temp = 307.7395 -PotEng = -3913.3750 E_bond = 0.7955 E_angle = 1.3607 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.9308 -E_coul = 27128.1808 E_long = -31776.6428 Press = 649.8343 -Volume = 10675.4641 + 2 0.957056 6.34496e-06 + 2 104.52 0.00046804 +---------------- Step 1485000 ----- CPU = 14106.9194 (sec) ---------------- +TotEng = -3215.6074 KinEng = 666.2345 Temp = 308.7125 +PotEng = -3881.8420 E_bond = 0.8013 E_angle = 2.5057 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.8380 +E_coul = 27103.5647 E_long = -31748.5516 Press = 920.2586 +Volume = 10933.5340 SHAKE stats (type/ave/delta) on step 1490000 - 2 0.957029 4.73209e-06 - 2 104.52 0.000387148 ----------------- Step 1490000 ----- CPU = 22701.3629 (sec) ---------------- -TotEng = -3317.7448 KinEng = 614.4130 Temp = 284.7000 -PotEng = -3932.1577 E_bond = 1.1411 E_angle = 2.4694 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.6903 -E_coul = 27118.5008 E_long = -31776.9593 Press = -90.0038 -Volume = 10811.6212 + 2 0.957011 4.69894e-06 + 2 104.52 0.000371088 +---------------- Step 1490000 ----- CPU = 14154.7080 (sec) ---------------- +TotEng = -3308.4044 KinEng = 649.0081 Temp = 300.7303 +PotEng = -3957.4125 E_bond = 0.8270 E_angle = 2.3640 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 847.5133 +E_coul = 26941.9878 E_long = -31750.1047 Press = 1940.4370 +Volume = 10943.1547 SHAKE stats (type/ave/delta) on step 1495000 - 2 0.95698 6.00993e-06 - 2 104.52 0.000467397 ----------------- Step 1495000 ----- CPU = 22783.4920 (sec) ---------------- -TotEng = -3294.9771 KinEng = 657.8914 Temp = 304.8466 -PotEng = -3952.8685 E_bond = 1.3187 E_angle = 2.7338 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.4156 -E_coul = 27105.4207 E_long = -31778.7572 Press = -626.5130 -Volume = 10922.8111 + 2 0.957022 5.98789e-06 + 2 104.52 0.000538926 +---------------- Step 1495000 ----- CPU = 14203.9762 (sec) ---------------- +TotEng = -3342.5582 KinEng = 634.4231 Temp = 293.9721 +PotEng = -3976.9813 E_bond = 0.1584 E_angle = 0.9444 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.1263 +E_coul = 26983.4022 E_long = -31750.6127 Press = 603.5874 +Volume = 10976.7836 SHAKE stats (type/ave/delta) on step 1500000 - 2 0.957001 5.14981e-06 - 2 104.52 0.000482058 ----------------- Step 1500000 ----- CPU = 22865.1076 (sec) ---------------- -TotEng = -3312.5488 KinEng = 658.1329 Temp = 304.9585 -PotEng = -3970.6817 E_bond = 0.6541 E_angle = 0.8574 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.2776 -E_coul = 27067.5443 E_long = -31781.0151 Press = -185.2395 -Volume = 10930.7069 + 2 0.956932 1.32181e-05 + 2 104.52 0.000585787 +---------------- Step 1500000 ----- CPU = 14251.4954 (sec) ---------------- +TotEng = -3281.2077 KinEng = 638.9282 Temp = 296.0596 +PotEng = -3920.1358 E_bond = 0.9736 E_angle = 1.3882 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6850 +E_coul = 27107.1870 E_long = -31748.3696 Press = -796.2007 +Volume = 11412.5386 SHAKE stats (type/ave/delta) on step 1505000 - 2 0.956966 4.99721e-06 - 2 104.52 0.000385692 ----------------- Step 1505000 ----- CPU = 22924.5130 (sec) ---------------- -TotEng = -3264.4176 KinEng = 651.0281 Temp = 301.6664 -PotEng = -3915.4457 E_bond = 2.5147 E_angle = 0.9916 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.1474 -E_coul = 27155.7009 E_long = -31776.8002 Press = 131.1104 -Volume = 10745.7915 + 2 0.957034 5.01741e-06 + 2 104.52 0.000368283 +---------------- Step 1505000 ----- CPU = 14296.9994 (sec) ---------------- +TotEng = -3273.9612 KinEng = 635.0353 Temp = 294.2558 +PotEng = -3908.9965 E_bond = 0.4565 E_angle = 2.0205 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.1077 +E_coul = 27116.4842 E_long = -31752.0655 Press = 237.9383 +Volume = 10924.2586 SHAKE stats (type/ave/delta) on step 1510000 - 2 0.956982 6.16468e-06 - 2 104.52 0.000516333 ----------------- Step 1510000 ----- CPU = 22984.0864 (sec) ---------------- -TotEng = -3238.7170 KinEng = 633.9772 Temp = 293.7655 -PotEng = -3872.6941 E_bond = 1.8213 E_angle = 1.4873 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 665.3136 -E_coul = 27236.2532 E_long = -31777.5696 Press = -928.3740 -Volume = 10929.2912 + 2 0.95699 1.21524e-05 + 2 104.52 0.000894232 +---------------- Step 1510000 ----- CPU = 14342.7678 (sec) ---------------- +TotEng = -3220.9462 KinEng = 696.5632 Temp = 322.7659 +PotEng = -3917.5095 E_bond = 0.8384 E_angle = 1.4528 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.3236 +E_coul = 27045.2897 E_long = -31746.4140 Press = 942.2770 +Volume = 10930.0818 SHAKE stats (type/ave/delta) on step 1515000 - 2 0.956984 6.57891e-06 - 2 104.52 0.000693705 ----------------- Step 1515000 ----- CPU = 23058.5971 (sec) ---------------- -TotEng = -3295.9739 KinEng = 629.5823 Temp = 291.7290 -PotEng = -3925.5562 E_bond = 0.9347 E_angle = 1.8132 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.4855 -E_coul = 27108.0324 E_long = -31778.8220 Press = 54.1762 -Volume = 11003.0175 + 2 0.956963 8.05762e-06 + 2 104.52 0.000619499 +---------------- Step 1515000 ----- CPU = 14388.2902 (sec) ---------------- +TotEng = -3345.6813 KinEng = 653.6476 Temp = 302.8802 +PotEng = -3999.3289 E_bond = 0.7217 E_angle = 1.1093 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6503 +E_coul = 27024.6745 E_long = -31750.4847 Press = -775.8591 +Volume = 11031.8452 SHAKE stats (type/ave/delta) on step 1520000 - 2 0.956983 1.4604e-05 - 2 104.52 0.00104811 ----------------- Step 1520000 ----- CPU = 23136.9837 (sec) ---------------- -TotEng = -3235.3752 KinEng = 655.1909 Temp = 303.5953 -PotEng = -3890.5661 E_bond = 0.8451 E_angle = 2.2294 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.6987 -E_coul = 27120.9610 E_long = -31775.3002 Press = 872.5551 -Volume = 11060.0528 + 2 0.957006 1.5207e-05 + 2 104.52 0.0010625 +---------------- Step 1520000 ----- CPU = 14434.1850 (sec) ---------------- +TotEng = -3320.0588 KinEng = 644.7650 Temp = 298.7642 +PotEng = -3964.8238 E_bond = 1.4647 E_angle = 0.9826 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.4258 +E_coul = 26988.9132 E_long = -31749.6100 Press = 1115.5418 +Volume = 10839.5858 SHAKE stats (type/ave/delta) on step 1525000 - 2 0.956986 8.12503e-06 - 2 104.52 0.000670363 ----------------- Step 1525000 ----- CPU = 23216.8408 (sec) ---------------- -TotEng = -3347.7632 KinEng = 639.5507 Temp = 296.3481 -PotEng = -3987.3139 E_bond = 1.1916 E_angle = 2.1022 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.1814 -E_coul = 26972.4347 E_long = -31781.2239 Press = 1283.3685 -Volume = 10901.6381 + 2 0.957047 5.17659e-06 + 2 104.52 0.00040458 +---------------- Step 1525000 ----- CPU = 14480.7921 (sec) ---------------- +TotEng = -3265.4664 KinEng = 649.1061 Temp = 300.7758 +PotEng = -3914.5725 E_bond = 0.5651 E_angle = 1.9581 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.5958 +E_coul = 27089.7615 E_long = -31749.4530 Press = 440.0512 +Volume = 11105.5653 SHAKE stats (type/ave/delta) on step 1530000 - 2 0.957041 5.42566e-06 - 2 104.52 0.000408639 ----------------- Step 1530000 ----- CPU = 23302.4383 (sec) ---------------- -TotEng = -3213.0569 KinEng = 671.4928 Temp = 311.1490 -PotEng = -3884.5497 E_bond = 0.6696 E_angle = 1.8161 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.1819 -E_coul = 27195.4085 E_long = -31776.6258 Press = 418.9708 -Volume = 10662.8699 + 2 0.956966 5.60131e-06 + 2 104.52 0.00045294 +---------------- Step 1530000 ----- CPU = 14529.2845 (sec) ---------------- +TotEng = -3302.6295 KinEng = 649.1883 Temp = 300.8138 +PotEng = -3951.8177 E_bond = 0.3346 E_angle = 0.3981 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3635 +E_coul = 27072.4096 E_long = -31751.3236 Press = -245.4650 +Volume = 10784.0688 SHAKE stats (type/ave/delta) on step 1535000 - 2 0.956939 6.32975e-06 - 2 104.52 0.000428816 ----------------- Step 1535000 ----- CPU = 23368.5725 (sec) ---------------- -TotEng = -3196.1485 KinEng = 671.8029 Temp = 311.2927 -PotEng = -3867.9513 E_bond = 0.3740 E_angle = 0.5279 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 661.7355 -E_coul = 27245.8265 E_long = -31776.4153 Press = -818.0798 -Volume = 11074.0736 + 2 0.956992 4.76594e-06 + 2 104.52 0.000440309 +---------------- Step 1535000 ----- CPU = 14577.4116 (sec) ---------------- +TotEng = -3307.5912 KinEng = 677.8136 Temp = 314.0779 +PotEng = -3985.4048 E_bond = 0.0996 E_angle = 2.8674 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.3455 +E_coul = 26995.2124 E_long = -31751.9297 Press = 189.5325 +Volume = 11047.1822 SHAKE stats (type/ave/delta) on step 1540000 - 2 0.957042 9.25214e-06 - 2 104.52 0.000746035 ----------------- Step 1540000 ----- CPU = 23448.0331 (sec) ---------------- -TotEng = -3251.1432 KinEng = 663.5713 Temp = 307.4785 -PotEng = -3914.7144 E_bond = 0.8585 E_angle = 0.9130 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7147 -E_coul = 27108.7968 E_long = -31779.9974 Press = 387.9143 -Volume = 11124.2428 + 2 0.957053 1.25911e-05 + 2 104.52 0.000912047 +---------------- Step 1540000 ----- CPU = 14625.2846 (sec) ---------------- +TotEng = -3244.2269 KinEng = 656.5424 Temp = 304.2215 +PotEng = -3900.7693 E_bond = 0.9430 E_angle = 1.4874 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.2743 +E_coul = 27123.8356 E_long = -31751.3097 Press = -1.8722 +Volume = 11047.4741 SHAKE stats (type/ave/delta) on step 1545000 - 2 0.957016 4.84692e-06 - 2 104.52 0.000380684 ----------------- Step 1545000 ----- CPU = 23539.9217 (sec) ---------------- -TotEng = -3282.8245 KinEng = 657.8104 Temp = 304.8090 -PotEng = -3940.6348 E_bond = 0.7668 E_angle = 1.3935 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.3154 -E_coul = 27135.1237 E_long = -31777.2342 Press = -1196.4202 -Volume = 11152.2727 + 2 0.957007 4.87302e-06 + 2 104.52 0.000429673 +---------------- Step 1545000 ----- CPU = 14673.2678 (sec) ---------------- +TotEng = -3341.2972 KinEng = 625.0875 Temp = 289.6463 +PotEng = -3966.3847 E_bond = 0.7331 E_angle = 3.5133 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.3934 +E_coul = 27103.0420 E_long = -31753.0665 Press = -1593.0799 +Volume = 11173.0456 SHAKE stats (type/ave/delta) on step 1550000 - 2 0.957028 6.401e-06 - 2 104.52 0.000542309 ----------------- Step 1550000 ----- CPU = 23615.9256 (sec) ---------------- -TotEng = -3299.4666 KinEng = 627.6847 Temp = 290.8497 -PotEng = -3927.1513 E_bond = 1.8067 E_angle = 2.3075 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3745 -E_coul = 27109.4136 E_long = -31777.0536 Press = -180.7623 -Volume = 11000.3372 + 2 0.956953 1.21348e-05 + 2 104.52 0.000967676 +---------------- Step 1550000 ----- CPU = 14721.9128 (sec) ---------------- +TotEng = -3286.2652 KinEng = 672.5613 Temp = 311.6442 +PotEng = -3958.8265 E_bond = 0.7305 E_angle = 1.3643 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.0288 +E_coul = 27036.0821 E_long = -31750.0322 Press = -60.5130 +Volume = 11188.7769 SHAKE stats (type/ave/delta) on step 1555000 - 2 0.956983 8.41546e-06 - 2 104.52 0.000618488 ----------------- Step 1555000 ----- CPU = 23679.8939 (sec) ---------------- -TotEng = -3345.1053 KinEng = 605.9432 Temp = 280.7754 -PotEng = -3951.0485 E_bond = 1.1618 E_angle = 0.8065 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.0958 -E_coul = 27075.8841 E_long = -31777.9967 Press = -179.2302 -Volume = 11042.7828 + 2 0.956901 1.09831e-05 + 2 104.52 0.000941825 +---------------- Step 1555000 ----- CPU = 14769.6305 (sec) ---------------- +TotEng = -3301.2448 KinEng = 624.1966 Temp = 289.2335 +PotEng = -3925.4414 E_bond = 1.0461 E_angle = 1.9906 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.5037 +E_coul = 27120.9363 E_long = -31747.9181 Press = -665.7004 +Volume = 11053.6020 SHAKE stats (type/ave/delta) on step 1560000 - 2 0.957033 6.32821e-06 - 2 104.52 0.000414195 ----------------- Step 1560000 ----- CPU = 23751.2782 (sec) ---------------- -TotEng = -3303.4729 KinEng = 637.9150 Temp = 295.5901 -PotEng = -3941.3879 E_bond = 0.8654 E_angle = 0.6184 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.4994 -E_coul = 27099.3623 E_long = -31776.7335 Press = -112.8845 -Volume = 10895.0877 + 2 0.957054 6.48204e-06 + 2 104.52 0.000481082 +---------------- Step 1560000 ----- CPU = 14818.1206 (sec) ---------------- +TotEng = -3290.3908 KinEng = 626.0317 Temp = 290.0838 +PotEng = -3916.4225 E_bond = 0.6977 E_angle = 2.7376 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3984 +E_coul = 27102.9500 E_long = -31749.2062 Press = 26.2616 +Volume = 10871.2490 SHAKE stats (type/ave/delta) on step 1565000 - 2 0.957058 5.87667e-06 - 2 104.52 0.000469446 ----------------- Step 1565000 ----- CPU = 23833.2435 (sec) ---------------- -TotEng = -3271.4297 KinEng = 619.2769 Temp = 286.9538 -PotEng = -3890.7066 E_bond = 1.9493 E_angle = 2.5428 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.2982 -E_coul = 27192.9962 E_long = -31779.4931 Press = -1086.3816 -Volume = 11149.8699 + 2 0.956981 8.80452e-06 + 2 104.52 0.000608055 +---------------- Step 1565000 ----- CPU = 14866.8808 (sec) ---------------- +TotEng = -3322.2644 KinEng = 622.3923 Temp = 288.3974 +PotEng = -3944.6567 E_bond = 0.3566 E_angle = 2.6211 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.1811 +E_coul = 27104.2682 E_long = -31752.0838 Press = -704.8050 +Volume = 10838.4612 SHAKE stats (type/ave/delta) on step 1570000 - 2 0.957002 6.35319e-06 - 2 104.52 0.000433476 ----------------- Step 1570000 ----- CPU = 23916.1660 (sec) ---------------- -TotEng = -3213.6604 KinEng = 659.5878 Temp = 305.6326 -PotEng = -3873.2481 E_bond = 0.6768 E_angle = 1.6350 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.2728 -E_coul = 27207.1198 E_long = -31776.9526 Press = 72.8338 -Volume = 10783.5186 + 2 0.957008 1.6853e-05 + 2 104.52 0.00139448 +---------------- Step 1570000 ----- CPU = 14915.1960 (sec) ---------------- +TotEng = -3314.8158 KinEng = 635.5880 Temp = 294.5119 +PotEng = -3950.4038 E_bond = 0.5327 E_angle = 1.7797 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2619 +E_coul = 27055.9493 E_long = -31746.9274 Press = -371.4997 +Volume = 11075.5244 SHAKE stats (type/ave/delta) on step 1575000 - 2 0.95704 6.83628e-06 - 2 104.52 0.000510893 ----------------- Step 1575000 ----- CPU = 23987.3788 (sec) ---------------- -TotEng = -3314.6581 KinEng = 646.2007 Temp = 299.4295 -PotEng = -3960.8588 E_bond = 1.9391 E_angle = 1.8414 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6030 -E_coul = 27095.0122 E_long = -31778.2545 Press = -330.4692 -Volume = 11001.3916 + 2 0.957013 4.76671e-06 + 2 104.52 0.000545371 +---------------- Step 1575000 ----- CPU = 14963.3609 (sec) ---------------- +TotEng = -3326.0094 KinEng = 650.6985 Temp = 301.5136 +PotEng = -3976.7080 E_bond = 1.0118 E_angle = 2.0349 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.4114 +E_coul = 26972.0165 E_long = -31748.1827 Press = 648.2982 +Volume = 11247.7230 SHAKE stats (type/ave/delta) on step 1580000 - 2 0.956968 1.13846e-05 - 2 104.52 0.00105914 ----------------- Step 1580000 ----- CPU = 24063.7403 (sec) ---------------- -TotEng = -3302.2949 KinEng = 628.3291 Temp = 291.1483 -PotEng = -3930.6240 E_bond = 1.4717 E_angle = 2.0621 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.6578 -E_coul = 27108.2219 E_long = -31778.0374 Press = -633.2285 -Volume = 11207.5085 + 2 0.956988 4.98996e-06 + 2 104.52 0.000405006 +---------------- Step 1580000 ----- CPU = 15010.8633 (sec) ---------------- +TotEng = -3348.4950 KinEng = 626.6995 Temp = 290.3932 +PotEng = -3975.1945 E_bond = 0.1403 E_angle = 1.9844 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.6822 +E_coul = 27001.6741 E_long = -31749.6756 Press = 378.3094 +Volume = 10862.5977 SHAKE stats (type/ave/delta) on step 1585000 - 2 0.957042 6.02349e-06 - 2 104.52 0.000479172 ----------------- Step 1585000 ----- CPU = 24128.3868 (sec) ---------------- -TotEng = -3289.3709 KinEng = 628.3071 Temp = 291.1381 -PotEng = -3917.6780 E_bond = 1.7260 E_angle = 0.9084 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.8886 -E_coul = 27094.6320 E_long = -31779.8330 Press = 552.5351 -Volume = 11078.7690 + 2 0.956997 4.71408e-06 + 2 104.52 0.000402154 +---------------- Step 1585000 ----- CPU = 15059.1659 (sec) ---------------- +TotEng = -3355.3824 KinEng = 654.1518 Temp = 303.1138 +PotEng = -4009.5341 E_bond = 0.1808 E_angle = 1.0623 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.1102 +E_coul = 26991.6815 E_long = -31750.5690 Press = -210.9123 +Volume = 10832.1535 SHAKE stats (type/ave/delta) on step 1590000 - 2 0.957022 5.82253e-06 - 2 104.52 0.000444068 ----------------- Step 1590000 ----- CPU = 24206.1906 (sec) ---------------- -TotEng = -3239.7453 KinEng = 644.3335 Temp = 298.5643 -PotEng = -3884.0788 E_bond = 1.2660 E_angle = 1.6765 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.8260 -E_coul = 27191.9293 E_long = -31775.7766 Press = -360.7060 -Volume = 10982.1878 + 2 0.957029 1.87565e-05 + 2 104.52 0.00103816 +---------------- Step 1590000 ----- CPU = 15107.8240 (sec) ---------------- +TotEng = -3259.7469 KinEng = 653.3517 Temp = 302.7430 +PotEng = -3913.0986 E_bond = 1.3372 E_angle = 1.5430 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.6083 +E_coul = 27104.4758 E_long = -31746.0630 Press = -303.1663 +Volume = 11102.0178 SHAKE stats (type/ave/delta) on step 1595000 - 2 0.956971 1.32337e-05 - 2 104.52 0.00116801 ----------------- Step 1595000 ----- CPU = 24278.9343 (sec) ---------------- -TotEng = -3339.2576 KinEng = 590.9746 Temp = 273.8394 -PotEng = -3930.2323 E_bond = 0.3665 E_angle = 1.2592 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.8090 -E_coul = 27120.8990 E_long = -31779.5659 Press = -220.9938 -Volume = 10931.4625 + 2 0.956985 5.79824e-06 + 2 104.52 0.000494575 +---------------- Step 1595000 ----- CPU = 15155.6831 (sec) ---------------- +TotEng = -3287.5902 KinEng = 621.1345 Temp = 287.8146 +PotEng = -3908.7247 E_bond = 0.6986 E_angle = 1.0522 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5081 +E_coul = 27065.9780 E_long = -31748.9616 Press = 1070.3620 +Volume = 10784.9774 SHAKE stats (type/ave/delta) on step 1600000 - 2 0.956977 7.42791e-06 - 2 104.52 0.000505047 ----------------- Step 1600000 ----- CPU = 24355.0852 (sec) ---------------- -TotEng = -3283.4669 KinEng = 681.6177 Temp = 315.8406 -PotEng = -3965.0846 E_bond = 0.5223 E_angle = 2.5932 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.6794 -E_coul = 27036.6353 E_long = -31778.5147 Press = -189.8678 -Volume = 11345.5035 + 2 0.956956 5.66127e-06 + 2 104.52 0.000412935 +---------------- Step 1600000 ----- CPU = 15203.5043 (sec) ---------------- +TotEng = -3286.3915 KinEng = 683.2967 Temp = 316.6186 +PotEng = -3969.6883 E_bond = 0.1124 E_angle = 1.5256 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4687 +E_coul = 27027.4676 E_long = -31751.2625 Press = -180.9994 +Volume = 11146.8814 SHAKE stats (type/ave/delta) on step 1605000 - 2 0.957 8.2781e-06 - 2 104.52 0.000961209 ----------------- Step 1605000 ----- CPU = 24447.0287 (sec) ---------------- -TotEng = -3321.7718 KinEng = 650.8627 Temp = 301.5897 -PotEng = -3972.6345 E_bond = 1.4102 E_angle = 1.1366 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.4607 -E_coul = 27047.3486 E_long = -31777.9906 Press = 287.7051 -Volume = 10991.6582 + 2 0.957041 6.75066e-06 + 2 104.52 0.000767291 +---------------- Step 1605000 ----- CPU = 15253.3155 (sec) ---------------- +TotEng = -3282.2936 KinEng = 641.2385 Temp = 297.1301 +PotEng = -3923.5321 E_bond = 0.2102 E_angle = 3.5899 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.3265 +E_coul = 27108.9330 E_long = -31749.5917 Press = -405.4326 +Volume = 11085.4857 SHAKE stats (type/ave/delta) on step 1610000 - 2 0.957052 1.50676e-05 - 2 104.52 0.00115607 ----------------- Step 1610000 ----- CPU = 24526.4820 (sec) ---------------- -TotEng = -3315.8542 KinEng = 642.1706 Temp = 297.5621 -PotEng = -3958.0248 E_bond = 0.5736 E_angle = 0.7351 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.0821 -E_coul = 27109.2685 E_long = -31778.6842 Press = -803.5953 -Volume = 11053.5701 + 2 0.956983 5.06774e-06 + 2 104.52 0.000367679 +---------------- Step 1610000 ----- CPU = 15301.6313 (sec) ---------------- +TotEng = -3333.6053 KinEng = 608.6440 Temp = 282.0269 +PotEng = -3942.2493 E_bond = 1.7006 E_angle = 1.6884 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.1343 +E_coul = 27105.2693 E_long = -31747.0420 Press = -641.0945 +Volume = 10921.7760 SHAKE stats (type/ave/delta) on step 1615000 - 2 0.956943 5.26973e-06 - 2 104.52 0.000469446 ----------------- Step 1615000 ----- CPU = 24599.5412 (sec) ---------------- -TotEng = -3341.7049 KinEng = 648.3521 Temp = 300.4264 -PotEng = -3990.0570 E_bond = 0.7582 E_angle = 0.8198 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.9494 -E_coul = 27004.4352 E_long = -31776.0195 Press = 263.9201 -Volume = 10950.0882 + 2 0.956997 6.69453e-06 + 2 104.52 0.000427373 +---------------- Step 1615000 ----- CPU = 15349.7806 (sec) ---------------- +TotEng = -3298.5565 KinEng = 663.4281 Temp = 307.4121 +PotEng = -3961.9846 E_bond = 0.1135 E_angle = 0.9854 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5282 +E_coul = 27007.2990 E_long = -31744.9107 Press = 714.8201 +Volume = 10771.0058 SHAKE stats (type/ave/delta) on step 1620000 - 2 0.956997 5.44603e-06 - 2 104.52 0.000432131 ----------------- Step 1620000 ----- CPU = 24690.1876 (sec) ---------------- -TotEng = -3275.2015 KinEng = 639.1936 Temp = 296.1826 -PotEng = -3914.3952 E_bond = 0.8718 E_angle = 1.5295 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.2635 -E_coul = 27129.9055 E_long = -31777.9655 Press = 96.7236 -Volume = 11042.7524 + 2 0.956949 4.29381e-06 + 2 104.52 0.000451294 +---------------- Step 1620000 ----- CPU = 15398.7393 (sec) ---------------- +TotEng = -3299.9430 KinEng = 655.3324 Temp = 303.6608 +PotEng = -3955.2755 E_bond = 0.8369 E_angle = 1.2018 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7412 +E_coul = 27077.5417 E_long = -31750.5970 Press = -282.5137 +Volume = 10887.6404 SHAKE stats (type/ave/delta) on step 1625000 - 2 0.957002 9.13503e-06 - 2 104.52 0.000743223 ----------------- Step 1625000 ----- CPU = 24774.8718 (sec) ---------------- -TotEng = -3305.7198 KinEng = 644.5987 Temp = 298.6872 -PotEng = -3950.3185 E_bond = 1.1020 E_angle = 0.7477 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7911 -E_coul = 27072.7840 E_long = -31774.7433 Press = -170.0207 -Volume = 11071.4200 + 2 0.957051 4.91791e-06 + 2 104.52 0.000420763 +---------------- Step 1625000 ----- CPU = 15447.2748 (sec) ---------------- +TotEng = -3348.5939 KinEng = 613.6362 Temp = 284.3401 +PotEng = -3962.2301 E_bond = 0.7480 E_angle = 1.3325 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9814 +E_coul = 27046.5730 E_long = -31749.8650 Press = 113.2423 +Volume = 10832.3921 SHAKE stats (type/ave/delta) on step 1630000 - 2 0.956969 8.79435e-06 - 2 104.52 0.000899459 ----------------- Step 1630000 ----- CPU = 24849.9028 (sec) ---------------- -TotEng = -3343.8391 KinEng = 629.1016 Temp = 291.5063 -PotEng = -3972.9407 E_bond = 1.7327 E_angle = 1.4048 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.9452 -E_coul = 27064.9562 E_long = -31778.9796 Press = -331.3674 -Volume = 10968.9294 + 2 0.957006 1.45951e-05 + 2 104.52 0.000950445 +---------------- Step 1630000 ----- CPU = 15493.2281 (sec) ---------------- +TotEng = -3320.7449 KinEng = 652.6607 Temp = 302.4228 +PotEng = -3973.4056 E_bond = 0.2262 E_angle = 0.6927 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.6429 +E_coul = 27006.5167 E_long = -31748.4840 Press = 323.4383 +Volume = 10916.0144 SHAKE stats (type/ave/delta) on step 1635000 - 2 0.957005 6.21179e-06 - 2 104.52 0.000749029 ----------------- Step 1635000 ----- CPU = 24911.9213 (sec) ---------------- -TotEng = -3333.8144 KinEng = 646.3656 Temp = 299.5059 -PotEng = -3980.1801 E_bond = 0.4141 E_angle = 0.4636 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9000 -E_coul = 27057.6540 E_long = -31777.6118 Press = -380.7835 -Volume = 10947.0354 + 2 0.957027 5.18881e-06 + 2 104.52 0.000421683 +---------------- Step 1635000 ----- CPU = 15539.0318 (sec) ---------------- +TotEng = -3334.8164 KinEng = 649.0337 Temp = 300.7422 +PotEng = -3983.8502 E_bond = 0.1084 E_angle = 1.5167 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.9181 +E_coul = 26959.0861 E_long = -31748.4795 Press = 559.3359 +Volume = 11177.1855 SHAKE stats (type/ave/delta) on step 1640000 - 2 0.95698 1.14914e-05 - 2 104.52 0.00090186 ----------------- Step 1640000 ----- CPU = 24977.5488 (sec) ---------------- -TotEng = -3284.8181 KinEng = 666.9590 Temp = 309.0483 -PotEng = -3951.7772 E_bond = 0.9010 E_angle = 1.6665 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.4347 -E_coul = 27106.4873 E_long = -31779.2667 Press = -218.0132 -Volume = 10932.4639 + 2 0.956958 9.57335e-06 + 2 104.52 0.000710115 +---------------- Step 1640000 ----- CPU = 15583.2516 (sec) ---------------- +TotEng = -3303.4480 KinEng = 645.0186 Temp = 298.8817 +PotEng = -3948.4666 E_bond = 0.2205 E_angle = 1.1604 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.1657 +E_coul = 27107.5296 E_long = -31750.5428 Press = -1050.1438 +Volume = 11128.1277 SHAKE stats (type/ave/delta) on step 1645000 - 2 0.956989 1.03554e-05 - 2 104.52 0.000794484 ----------------- Step 1645000 ----- CPU = 25060.4675 (sec) ---------------- -TotEng = -3316.6180 KinEng = 655.0614 Temp = 303.5353 -PotEng = -3971.6794 E_bond = 0.5395 E_angle = 0.5533 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2944 -E_coul = 27054.3866 E_long = -31777.4532 Press = 76.4959 -Volume = 10957.5614 + 2 0.957004 1.17143e-05 + 2 104.52 0.000893225 +---------------- Step 1645000 ----- CPU = 15628.0675 (sec) ---------------- +TotEng = -3273.2724 KinEng = 660.6941 Temp = 306.1453 +PotEng = -3933.9665 E_bond = 0.4355 E_angle = 1.8370 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.8309 +E_coul = 27108.4716 E_long = -31749.5415 Press = -446.2893 +Volume = 10822.1938 SHAKE stats (type/ave/delta) on step 1650000 - 2 0.957005 6.04111e-06 - 2 104.52 0.000631823 ----------------- Step 1650000 ----- CPU = 25140.1803 (sec) ---------------- -TotEng = -3269.1762 KinEng = 659.0449 Temp = 305.3811 -PotEng = -3928.2211 E_bond = 0.6936 E_angle = 1.1317 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.7286 -E_coul = 27064.3104 E_long = -31776.0855 Press = 458.4853 -Volume = 11171.0379 + 2 0.956986 4.53292e-06 + 2 104.52 0.000377777 +---------------- Step 1650000 ----- CPU = 15674.0913 (sec) ---------------- +TotEng = -3318.7098 KinEng = 661.4575 Temp = 306.4990 +PotEng = -3980.1674 E_bond = 0.7763 E_angle = 3.4096 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.0295 +E_coul = 26996.4044 E_long = -31749.7872 Press = 515.6977 +Volume = 10742.1667 SHAKE stats (type/ave/delta) on step 1655000 - 2 0.956974 1.61082e-05 - 2 104.52 0.00203235 ----------------- Step 1655000 ----- CPU = 25211.4147 (sec) ---------------- -TotEng = -3266.7397 KinEng = 660.7611 Temp = 306.1763 -PotEng = -3927.5008 E_bond = 1.3039 E_angle = 1.7384 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.3325 -E_coul = 27161.1597 E_long = -31779.0354 Press = -984.1900 -Volume = 10893.1952 + 2 0.957011 1.57079e-05 + 2 104.52 0.00138199 +---------------- Step 1655000 ----- CPU = 15721.0159 (sec) ---------------- +TotEng = -3313.9498 KinEng = 631.2549 Temp = 292.5041 +PotEng = -3945.2047 E_bond = 3.0835 E_angle = 0.9748 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.1659 +E_coul = 27099.4327 E_long = -31750.8615 Press = -84.5050 +Volume = 10631.8776 SHAKE stats (type/ave/delta) on step 1660000 - 2 0.95702 6.71091e-06 - 2 104.52 0.000516165 ----------------- Step 1660000 ----- CPU = 25285.1298 (sec) ---------------- -TotEng = -3254.3454 KinEng = 668.2352 Temp = 309.6396 -PotEng = -3922.5806 E_bond = 1.2065 E_angle = 1.9154 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.9022 -E_coul = 27048.6801 E_long = -31776.2848 Press = 1494.9694 -Volume = 10999.6796 + 2 0.957015 4.41175e-06 + 2 104.52 0.000416006 +---------------- Step 1660000 ----- CPU = 15768.0316 (sec) ---------------- +TotEng = -3229.8119 KinEng = 649.6313 Temp = 301.0191 +PotEng = -3879.4431 E_bond = 0.3787 E_angle = 2.0503 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.9622 +E_coul = 27128.0015 E_long = -31750.8359 Press = 375.8141 +Volume = 10941.0698 SHAKE stats (type/ave/delta) on step 1665000 - 2 0.957019 4.47871e-06 - 2 104.52 0.000363727 ----------------- Step 1665000 ----- CPU = 25340.1607 (sec) ---------------- -TotEng = -3354.6687 KinEng = 633.7164 Temp = 293.6446 -PotEng = -3988.3851 E_bond = 1.5559 E_angle = 1.5857 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.1226 -E_coul = 27020.7848 E_long = -31779.4341 Press = 518.4479 -Volume = 10675.0443 + 2 0.956935 1.01191e-05 + 2 104.52 0.00091847 +---------------- Step 1665000 ----- CPU = 15815.5226 (sec) ---------------- +TotEng = -3222.4913 KinEng = 677.6263 Temp = 313.9911 +PotEng = -3900.1176 E_bond = 0.3079 E_angle = 3.7654 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.2463 +E_coul = 27069.2541 E_long = -31750.6913 Press = 1636.7084 +Volume = 10695.4241 SHAKE stats (type/ave/delta) on step 1670000 - 2 0.957 4.71725e-06 - 2 104.52 0.000377384 ----------------- Step 1670000 ----- CPU = 25404.9880 (sec) ---------------- -TotEng = -3272.2769 KinEng = 655.8859 Temp = 303.9173 -PotEng = -3928.1628 E_bond = 0.5537 E_angle = 1.5993 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.9870 -E_coul = 27144.7493 E_long = -31779.0521 Press = -533.2945 -Volume = 10982.3423 + 2 0.957 4.59772e-06 + 2 104.52 0.000433984 +---------------- Step 1670000 ----- CPU = 15864.0394 (sec) ---------------- +TotEng = -3291.5125 KinEng = 626.0079 Temp = 290.0728 +PotEng = -3917.5205 E_bond = 2.3340 E_angle = 0.7675 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.3930 +E_coul = 27135.3893 E_long = -31751.4043 Press = -1125.2186 +Volume = 11037.6258 SHAKE stats (type/ave/delta) on step 1675000 - 2 0.956995 6.39601e-06 - 2 104.52 0.000452054 ----------------- Step 1675000 ----- CPU = 25487.7954 (sec) ---------------- -TotEng = -3319.9563 KinEng = 649.7799 Temp = 301.0880 -PotEng = -3969.7362 E_bond = 1.1216 E_angle = 1.8376 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.7191 -E_coul = 27008.9560 E_long = -31778.3705 Press = 1095.1668 -Volume = 10867.2182 + 2 0.956975 8.5765e-06 + 2 104.52 0.000670083 +---------------- Step 1675000 ----- CPU = 15911.0368 (sec) ---------------- +TotEng = -3232.9331 KinEng = 651.8704 Temp = 302.0566 +PotEng = -3884.8034 E_bond = 1.1559 E_angle = 1.8294 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9087 +E_coul = 27111.1491 E_long = -31749.8466 Press = 175.6727 +Volume = 11274.5495 SHAKE stats (type/ave/delta) on step 1680000 - 2 0.95699 5.48224e-06 - 2 104.52 0.000482268 ----------------- Step 1680000 ----- CPU = 25578.4575 (sec) ---------------- -TotEng = -3314.0014 KinEng = 627.2858 Temp = 290.6649 -PotEng = -3941.2872 E_bond = 0.5828 E_angle = 2.3918 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 823.0248 -E_coul = 27013.2199 E_long = -31780.5065 Press = 2024.2261 -Volume = 10774.2822 + 2 0.956995 5.42331e-06 + 2 104.52 0.000433646 +---------------- Step 1680000 ----- CPU = 15959.8228 (sec) ---------------- +TotEng = -3306.2427 KinEng = 658.2497 Temp = 305.0126 +PotEng = -3964.4924 E_bond = 0.3649 E_angle = 1.8000 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.2458 +E_coul = 26980.3690 E_long = -31746.2722 Press = 1058.3955 +Volume = 10883.8084 SHAKE stats (type/ave/delta) on step 1685000 - 2 0.957023 1.47404e-05 - 2 104.52 0.00104001 ----------------- Step 1685000 ----- CPU = 25663.6423 (sec) ---------------- -TotEng = -3264.9533 KinEng = 654.2270 Temp = 303.1486 -PotEng = -3919.1803 E_bond = 0.9511 E_angle = 2.7351 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.5848 -E_coul = 27149.7201 E_long = -31778.1714 Press = -149.4915 -Volume = 10808.3996 + 2 0.957037 5.90119e-06 + 2 104.52 0.00048461 +---------------- Step 1685000 ----- CPU = 16008.1551 (sec) ---------------- +TotEng = -3217.3777 KinEng = 674.9972 Temp = 312.7729 +PotEng = -3892.3749 E_bond = 0.3700 E_angle = 2.5918 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1896 +E_coul = 27109.2081 E_long = -31747.7343 Press = 485.7405 +Volume = 10945.0341 SHAKE stats (type/ave/delta) on step 1690000 - 2 0.956969 7.72558e-06 - 2 104.52 0.000553719 ----------------- Step 1690000 ----- CPU = 25737.5193 (sec) ---------------- -TotEng = -3340.0704 KinEng = 649.7987 Temp = 301.0967 -PotEng = -3989.8691 E_bond = 1.5705 E_angle = 2.2404 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.9033 -E_coul = 27024.8340 E_long = -31779.4172 Press = -391.1531 -Volume = 11241.3468 + 2 0.957014 1.50563e-05 + 2 104.52 0.00115695 +---------------- Step 1690000 ----- CPU = 16056.2515 (sec) ---------------- +TotEng = -3272.0911 KinEng = 645.5032 Temp = 299.1063 +PotEng = -3917.5943 E_bond = 0.5102 E_angle = 3.3885 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9184 +E_coul = 27104.9992 E_long = -31748.4106 Press = -215.5515 +Volume = 11030.8620 SHAKE stats (type/ave/delta) on step 1695000 - 2 0.957013 1.18978e-05 - 2 104.52 0.0008235 ----------------- Step 1695000 ----- CPU = 25810.8636 (sec) ---------------- -TotEng = -3271.6807 KinEng = 633.1029 Temp = 293.3604 -PotEng = -3904.7836 E_bond = 3.0838 E_angle = 1.5768 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.6981 -E_coul = 27125.9794 E_long = -31779.1216 Press = 590.6685 -Volume = 10963.8591 + 2 0.957028 4.58792e-06 + 2 104.52 0.000432497 +---------------- Step 1695000 ----- CPU = 16103.4773 (sec) ---------------- +TotEng = -3304.9055 KinEng = 645.3353 Temp = 299.0285 +PotEng = -3950.2408 E_bond = 0.4360 E_angle = 2.9295 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9347 +E_coul = 27044.9889 E_long = -31749.5298 Press = -148.6736 +Volume = 11038.4247 SHAKE stats (type/ave/delta) on step 1700000 - 2 0.957012 5.0505e-06 - 2 104.52 0.000518377 ----------------- Step 1700000 ----- CPU = 25881.9824 (sec) ---------------- -TotEng = -3265.8276 KinEng = 646.9358 Temp = 299.7701 -PotEng = -3912.7634 E_bond = 0.2178 E_angle = 1.6340 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.4923 -E_coul = 27129.7357 E_long = -31779.8432 Press = 96.8563 -Volume = 11088.9429 + 2 0.956952 1.33496e-05 + 2 104.52 0.000768601 +---------------- Step 1700000 ----- CPU = 16152.5381 (sec) ---------------- +TotEng = -3276.4142 KinEng = 684.2282 Temp = 317.0503 +PotEng = -3960.6424 E_bond = 0.6679 E_angle = 1.5556 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.4116 +E_coul = 27078.6588 E_long = -31745.9362 Press = -347.1807 +Volume = 10644.4322 SHAKE stats (type/ave/delta) on step 1705000 - 2 0.957032 7.27988e-06 - 2 104.52 0.000752909 ----------------- Step 1705000 ----- CPU = 25936.5689 (sec) ---------------- -TotEng = -3296.3430 KinEng = 623.9008 Temp = 289.0964 -PotEng = -3920.2438 E_bond = 0.7221 E_angle = 1.6178 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.0712 -E_coul = 27158.4592 E_long = -31777.1140 Press = -522.3496 -Volume = 10915.9654 + 2 0.956973 1.06319e-05 + 2 104.52 0.00123067 +---------------- Step 1705000 ----- CPU = 16201.1998 (sec) ---------------- +TotEng = -3235.9235 KinEng = 663.4920 Temp = 307.4417 +PotEng = -3899.4156 E_bond = 0.7866 E_angle = 1.4414 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.0099 +E_coul = 27137.2020 E_long = -31749.8555 Press = 435.0371 +Volume = 10726.7160 SHAKE stats (type/ave/delta) on step 1710000 - 2 0.957032 5.72223e-06 - 2 104.52 0.000429935 ----------------- Step 1710000 ----- CPU = 26019.2457 (sec) ---------------- -TotEng = -3338.7347 KinEng = 634.5000 Temp = 294.0077 -PotEng = -3973.2347 E_bond = 0.7323 E_angle = 1.5623 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.7149 -E_coul = 27069.7407 E_long = -31778.9850 Press = -302.6501 -Volume = 10948.6572 + 2 0.957023 4.5959e-06 + 2 104.52 0.000419647 +---------------- Step 1710000 ----- CPU = 16249.1470 (sec) ---------------- +TotEng = -3358.3579 KinEng = 635.8891 Temp = 294.6514 +PotEng = -3994.2470 E_bond = 0.3721 E_angle = 1.8384 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.6229 +E_coul = 26964.8931 E_long = -31750.9735 Press = 445.4267 +Volume = 11052.8690 SHAKE stats (type/ave/delta) on step 1715000 - 2 0.95696 5.56454e-06 - 2 104.52 0.000434503 ----------------- Step 1715000 ----- CPU = 26103.5743 (sec) ---------------- -TotEng = -3343.6474 KinEng = 626.7332 Temp = 290.4089 -PotEng = -3970.3806 E_bond = 1.6310 E_angle = 1.7993 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9205 -E_coul = 27107.8429 E_long = -31781.5743 Press = -1165.2791 -Volume = 11144.4253 + 2 0.957047 5.65228e-06 + 2 104.52 0.000420994 +---------------- Step 1715000 ----- CPU = 16296.8806 (sec) ---------------- +TotEng = -3322.7368 KinEng = 631.8027 Temp = 292.7579 +PotEng = -3954.5395 E_bond = 0.8290 E_angle = 0.8492 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.1172 +E_coul = 26988.8756 E_long = -31747.2105 Press = 1013.9865 +Volume = 10849.5545 SHAKE stats (type/ave/delta) on step 1720000 - 2 0.956917 9.01915e-06 - 2 104.52 0.000757654 ----------------- Step 1720000 ----- CPU = 26193.5550 (sec) ---------------- -TotEng = -3271.1538 KinEng = 638.3250 Temp = 295.7801 -PotEng = -3909.4788 E_bond = 1.6344 E_angle = 2.4479 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.4026 -E_coul = 27125.9512 E_long = -31777.9150 Press = 199.0939 -Volume = 11071.9355 + 2 0.956938 7.07001e-06 + 2 104.52 0.000683194 +---------------- Step 1720000 ----- CPU = 16344.2362 (sec) ---------------- +TotEng = -3276.0021 KinEng = 673.8859 Temp = 312.2579 +PotEng = -3949.8880 E_bond = 0.5124 E_angle = 0.3255 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0175 +E_coul = 27055.0087 E_long = -31749.7521 Press = 339.1339 +Volume = 10893.7250 SHAKE stats (type/ave/delta) on step 1725000 - 2 0.957014 8.51659e-06 - 2 104.52 0.000697363 ----------------- Step 1725000 ----- CPU = 26276.6815 (sec) ---------------- -TotEng = -3329.8437 KinEng = 637.9885 Temp = 295.6242 -PotEng = -3967.8322 E_bond = 1.2120 E_angle = 0.5193 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.7780 -E_coul = 27053.8690 E_long = -31780.2105 Press = 289.9921 -Volume = 10764.0727 + 2 0.957001 1.73301e-05 + 2 104.52 0.00110142 +---------------- Step 1725000 ----- CPU = 16392.2678 (sec) ---------------- +TotEng = -3308.4848 KinEng = 647.0031 Temp = 299.8013 +PotEng = -3955.4879 E_bond = 1.5141 E_angle = 2.2757 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2377 +E_coul = 27024.9576 E_long = -31747.4729 Press = 273.1239 +Volume = 10856.6995 SHAKE stats (type/ave/delta) on step 1730000 - 2 0.956989 4.45903e-06 - 2 104.52 0.000491384 ----------------- Step 1730000 ----- CPU = 26361.4857 (sec) ---------------- -TotEng = -3236.6704 KinEng = 671.4104 Temp = 311.1109 -PotEng = -3908.0808 E_bond = 1.4502 E_angle = 0.8466 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 649.7434 -E_coul = 27219.2052 E_long = -31779.3261 Press = -1052.9393 -Volume = 10656.5047 + 2 0.957073 8.79837e-06 + 2 104.52 0.000674208 +---------------- Step 1730000 ----- CPU = 16440.5847 (sec) ---------------- +TotEng = -3341.2089 KinEng = 616.8964 Temp = 285.8508 +PotEng = -3958.1053 E_bond = 0.6483 E_angle = 1.8654 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.5451 +E_coul = 27025.5523 E_long = -31750.7164 Press = 178.3262 +Volume = 10955.5079 SHAKE stats (type/ave/delta) on step 1735000 - 2 0.956954 6.04842e-06 - 2 104.52 0.000417952 ----------------- Step 1735000 ----- CPU = 26434.2182 (sec) ---------------- -TotEng = -3275.0894 KinEng = 640.7968 Temp = 296.9255 -PotEng = -3915.8862 E_bond = 1.4632 E_angle = 1.1200 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.2064 -E_coul = 27140.1905 E_long = -31776.8665 Press = -896.5308 -Volume = 11211.8476 + 2 0.956985 7.3886e-06 + 2 104.52 0.000652096 +---------------- Step 1735000 ----- CPU = 16488.9187 (sec) ---------------- +TotEng = -3345.0191 KinEng = 635.3485 Temp = 294.4009 +PotEng = -3980.3675 E_bond = 0.3092 E_angle = 0.6222 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.9404 +E_coul = 26963.2832 E_long = -31746.5225 Press = 825.8537 +Volume = 10984.4407 SHAKE stats (type/ave/delta) on step 1740000 - 2 0.956966 5.8993e-06 - 2 104.52 0.000415105 ----------------- Step 1740000 ----- CPU = 26520.5699 (sec) ---------------- -TotEng = -3315.5385 KinEng = 645.1162 Temp = 298.9270 -PotEng = -3960.6548 E_bond = 0.7437 E_angle = 0.8660 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.8657 -E_coul = 27098.7539 E_long = -31779.8841 Press = -786.7327 -Volume = 11108.4593 + 2 0.95696 7.48512e-06 + 2 104.52 0.000560656 +---------------- Step 1740000 ----- CPU = 16537.5008 (sec) ---------------- +TotEng = -3291.4200 KinEng = 636.1517 Temp = 294.7731 +PotEng = -3927.5717 E_bond = 1.1581 E_angle = 3.1973 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.4371 +E_coul = 27060.5891 E_long = -31746.9534 Press = 332.4442 +Volume = 11140.6827 SHAKE stats (type/ave/delta) on step 1745000 - 2 0.957023 8.76723e-06 - 2 104.52 0.000636681 ----------------- Step 1745000 ----- CPU = 26605.4657 (sec) ---------------- -TotEng = -3318.2530 KinEng = 654.6663 Temp = 303.3522 -PotEng = -3972.9193 E_bond = 0.9507 E_angle = 0.4474 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.4907 -E_coul = 27057.1677 E_long = -31778.9758 Press = -332.0101 -Volume = 11120.2024 + 2 0.956975 5.15356e-06 + 2 104.52 0.000481195 +---------------- Step 1745000 ----- CPU = 16586.0619 (sec) ---------------- +TotEng = -3332.1975 KinEng = 648.0335 Temp = 300.2787 +PotEng = -3980.2309 E_bond = 0.7385 E_angle = 1.1901 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.4670 +E_coul = 27009.6592 E_long = -31748.2858 Press = -126.9524 +Volume = 11128.9769 SHAKE stats (type/ave/delta) on step 1750000 - 2 0.956989 8.63888e-06 - 2 104.52 0.000603853 ----------------- Step 1750000 ----- CPU = 26686.7109 (sec) ---------------- -TotEng = -3345.1922 KinEng = 660.7494 Temp = 306.1709 -PotEng = -4005.9416 E_bond = 1.2512 E_angle = 1.2955 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.0581 -E_coul = 27024.0197 E_long = -31780.5661 Press = -307.6093 -Volume = 10911.9466 + 2 0.957016 1.10429e-05 + 2 104.52 0.00115922 +---------------- Step 1750000 ----- CPU = 16634.3609 (sec) ---------------- +TotEng = -3218.9734 KinEng = 650.8412 Temp = 301.5798 +PotEng = -3869.8146 E_bond = 2.1687 E_angle = 2.4098 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.6841 +E_coul = 27151.4394 E_long = -31748.5165 Press = -122.6830 +Volume = 11045.7538 SHAKE stats (type/ave/delta) on step 1755000 - 2 0.957007 5.42057e-06 - 2 104.52 0.000585041 ----------------- Step 1755000 ----- CPU = 26744.1636 (sec) ---------------- -TotEng = -3245.9157 KinEng = 642.2768 Temp = 297.6113 -PotEng = -3888.1926 E_bond = 1.6233 E_angle = 0.6881 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.2085 -E_coul = 27222.6871 E_long = -31780.3995 Press = -576.7460 -Volume = 10808.8444 + 2 0.956974 1.0391e-05 + 2 104.52 0.00100046 +---------------- Step 1755000 ----- CPU = 16679.3491 (sec) ---------------- +TotEng = -3324.5904 KinEng = 636.7868 Temp = 295.0674 +PotEng = -3961.3773 E_bond = 0.1915 E_angle = 1.9852 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.5823 +E_coul = 27029.3121 E_long = -31753.4483 Press = -12.6242 +Volume = 11079.8318 SHAKE stats (type/ave/delta) on step 1760000 - 2 0.956984 7.50891e-06 - 2 104.52 0.000587742 ----------------- Step 1760000 ----- CPU = 26808.2182 (sec) ---------------- -TotEng = -3326.3009 KinEng = 636.8649 Temp = 295.1035 -PotEng = -3963.1657 E_bond = 0.8473 E_angle = 2.4867 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.8718 -E_coul = 27030.5522 E_long = -31777.9237 Press = 667.4645 -Volume = 10970.1330 + 2 0.956942 7.15944e-06 + 2 104.52 0.000576037 +---------------- Step 1760000 ----- CPU = 16724.9624 (sec) ---------------- +TotEng = -3284.4790 KinEng = 648.0060 Temp = 300.2660 +PotEng = -3932.4850 E_bond = 0.7794 E_angle = 1.5116 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.7149 +E_coul = 27083.2164 E_long = -31753.7074 Press = 269.7915 +Volume = 10866.8655 SHAKE stats (type/ave/delta) on step 1765000 - 2 0.956994 5.42728e-06 - 2 104.52 0.000523324 ----------------- Step 1765000 ----- CPU = 26863.5990 (sec) ---------------- -TotEng = -3362.3141 KinEng = 628.3304 Temp = 291.1489 -PotEng = -3990.6445 E_bond = 0.9519 E_angle = 0.9697 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.0964 -E_coul = 27011.5013 E_long = -31777.1639 Press = 101.6387 -Volume = 11070.9438 + 2 0.957002 6.20527e-06 + 2 104.52 0.000456846 +---------------- Step 1765000 ----- CPU = 16769.5817 (sec) ---------------- +TotEng = -3309.4864 KinEng = 657.6153 Temp = 304.7186 +PotEng = -3967.1016 E_bond = 0.3764 E_angle = 0.7296 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.4883 +E_coul = 26998.1109 E_long = -31750.8069 Press = 527.4832 +Volume = 10963.9901 SHAKE stats (type/ave/delta) on step 1770000 - 2 0.957005 1.05997e-05 - 2 104.52 0.000936173 ----------------- Step 1770000 ----- CPU = 26937.6211 (sec) ---------------- -TotEng = -3373.6515 KinEng = 633.0795 Temp = 293.3495 -PotEng = -4006.7310 E_bond = 1.6572 E_angle = 1.0381 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.9886 -E_coul = 26985.8206 E_long = -31782.2355 Press = 684.4838 -Volume = 10807.8362 + 2 0.95701 5.89026e-06 + 2 104.52 0.000481632 +---------------- Step 1770000 ----- CPU = 16814.3164 (sec) ---------------- +TotEng = -3319.5260 KinEng = 619.5639 Temp = 287.0868 +PotEng = -3939.0898 E_bond = 0.3308 E_angle = 3.0302 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.5675 +E_coul = 27099.2805 E_long = -31750.2988 Press = -962.9730 +Volume = 11123.2734 SHAKE stats (type/ave/delta) on step 1775000 - 2 0.957015 6.69806e-06 - 2 104.52 0.000518838 ----------------- Step 1775000 ----- CPU = 27001.9905 (sec) ---------------- -TotEng = -3303.3504 KinEng = 671.0204 Temp = 310.9301 -PotEng = -3974.3707 E_bond = 1.3555 E_angle = 2.1142 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.3906 -E_coul = 27079.1167 E_long = -31780.3477 Press = -757.6526 -Volume = 11011.3046 + 2 0.957009 8.13208e-06 + 2 104.52 0.000817481 +---------------- Step 1775000 ----- CPU = 16859.2621 (sec) ---------------- +TotEng = -3360.4181 KinEng = 637.1633 Temp = 295.2418 +PotEng = -3997.5814 E_bond = 0.4637 E_angle = 1.9214 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3310 +E_coul = 26991.2454 E_long = -31752.5430 Press = 181.3931 +Volume = 10712.9875 SHAKE stats (type/ave/delta) on step 1780000 - 2 0.956983 6.87156e-06 - 2 104.52 0.000560488 ----------------- Step 1780000 ----- CPU = 27075.0982 (sec) ---------------- -TotEng = -3340.5956 KinEng = 617.4068 Temp = 286.0873 -PotEng = -3958.0024 E_bond = 0.8769 E_angle = 0.4790 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.3797 -E_coul = 27009.9428 E_long = -31778.6808 Press = 1129.6124 -Volume = 10978.8122 + 2 0.957059 5.38437e-06 + 2 104.52 0.000419019 +---------------- Step 1780000 ----- CPU = 16907.5118 (sec) ---------------- +TotEng = -3298.3784 KinEng = 628.3212 Temp = 291.1447 +PotEng = -3926.6996 E_bond = 1.1641 E_angle = 0.9835 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 664.1265 +E_coul = 27156.4497 E_long = -31749.4234 Press = -1279.9064 +Volume = 10945.6655 SHAKE stats (type/ave/delta) on step 1785000 - 2 0.957049 1.14992e-05 - 2 104.52 0.000629848 ----------------- Step 1785000 ----- CPU = 27166.4647 (sec) ---------------- -TotEng = -3391.2473 KinEng = 613.9361 Temp = 284.4791 -PotEng = -4005.1835 E_bond = 1.1455 E_angle = 2.2853 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.9058 -E_coul = 27008.9557 E_long = -31777.4757 Press = -452.7768 -Volume = 11105.1507 + 2 0.956968 5.24313e-06 + 2 104.52 0.000451662 +---------------- Step 1785000 ----- CPU = 16954.5314 (sec) ---------------- +TotEng = -3226.7776 KinEng = 680.8960 Temp = 315.5062 +PotEng = -3907.6736 E_bond = 0.4177 E_angle = 1.8505 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.2967 +E_coul = 27122.0885 E_long = -31751.3270 Press = -128.8159 +Volume = 10988.1813 SHAKE stats (type/ave/delta) on step 1790000 - 2 0.956999 8.56447e-06 - 2 104.52 0.000715827 ----------------- Step 1790000 ----- CPU = 27253.1271 (sec) ---------------- -TotEng = -3276.7123 KinEng = 645.1402 Temp = 298.9381 -PotEng = -3921.8524 E_bond = 0.3737 E_angle = 4.3067 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.7338 -E_coul = 27051.8542 E_long = -31779.1208 Press = 2009.5172 -Volume = 10722.9516 + 2 0.957003 8.02124e-06 + 2 104.52 0.000578169 +---------------- Step 1790000 ----- CPU = 17002.4454 (sec) ---------------- +TotEng = -3268.4936 KinEng = 642.2163 Temp = 297.5832 +PotEng = -3910.7099 E_bond = 0.1629 E_angle = 2.3191 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 661.7239 +E_coul = 27173.9636 E_long = -31748.8793 Press = -1275.1414 +Volume = 10991.5887 SHAKE stats (type/ave/delta) on step 1795000 - 2 0.956965 1.25716e-05 - 2 104.52 0.000905765 ----------------- Step 1795000 ----- CPU = 27319.8286 (sec) ---------------- -TotEng = -3229.4387 KinEng = 675.9414 Temp = 313.2104 -PotEng = -3905.3801 E_bond = 0.8664 E_angle = 0.8270 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.5659 -E_coul = 27118.5042 E_long = -31780.1436 Press = 726.5488 -Volume = 11183.6466 + 2 0.957013 6.97312e-06 + 2 104.52 0.000988257 +---------------- Step 1795000 ----- CPU = 17050.4390 (sec) ---------------- +TotEng = -3295.0182 KinEng = 630.6720 Temp = 292.2340 +PotEng = -3925.6902 E_bond = 0.9083 E_angle = 3.4500 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3560 +E_coul = 27091.5483 E_long = -31750.9528 Press = -79.8259 +Volume = 10981.6657 SHAKE stats (type/ave/delta) on step 1800000 - 2 0.957008 4.41162e-06 - 2 104.52 0.00041673 ----------------- Step 1800000 ----- CPU = 27407.0125 (sec) ---------------- -TotEng = -3276.4237 KinEng = 655.7539 Temp = 303.8561 -PotEng = -3932.1776 E_bond = 1.1472 E_angle = 2.6210 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.2668 -E_coul = 27118.7873 E_long = -31778.0000 Press = 11.6139 -Volume = 10813.8278 + 2 0.95702 6.93158e-06 + 2 104.52 0.000506249 +---------------- Step 1800000 ----- CPU = 17099.7196 (sec) ---------------- +TotEng = -3312.8818 KinEng = 638.3369 Temp = 295.7856 +PotEng = -3951.2187 E_bond = 1.1311 E_angle = 1.2660 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.8602 +E_coul = 27110.2224 E_long = -31747.6984 Press = -1091.9969 +Volume = 11014.2672 SHAKE stats (type/ave/delta) on step 1805000 - 2 0.956962 1.16013e-05 - 2 104.52 0.00106216 ----------------- Step 1805000 ----- CPU = 27491.6923 (sec) ---------------- -TotEng = -3327.1637 KinEng = 644.6592 Temp = 298.7152 -PotEng = -3971.8229 E_bond = 1.0252 E_angle = 1.2453 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.1093 -E_coul = 27044.0440 E_long = -31778.2468 Press = 347.2600 -Volume = 10832.6040 + 2 0.956981 4.88911e-06 + 2 104.52 0.000412773 +---------------- Step 1805000 ----- CPU = 17146.8009 (sec) ---------------- +TotEng = -3232.3209 KinEng = 650.6020 Temp = 301.4689 +PotEng = -3882.9228 E_bond = 0.1776 E_angle = 2.3098 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 669.1320 +E_coul = 27196.8015 E_long = -31751.3438 Press = -1278.8063 +Volume = 11139.2038 SHAKE stats (type/ave/delta) on step 1810000 - 2 0.957009 4.91247e-06 - 2 104.52 0.000427988 ----------------- Step 1810000 ----- CPU = 27574.8539 (sec) ---------------- -TotEng = -3258.7239 KinEng = 639.0535 Temp = 296.1177 -PotEng = -3897.7774 E_bond = 2.1150 E_angle = 1.2100 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.8201 -E_coul = 27161.8225 E_long = -31780.7450 Press = -453.6082 -Volume = 11167.7203 + 2 0.957051 1.11394e-05 + 2 104.52 0.000864921 +---------------- Step 1810000 ----- CPU = 17193.9365 (sec) ---------------- +TotEng = -3321.3415 KinEng = 660.8578 Temp = 306.2211 +PotEng = -3982.1993 E_bond = 0.3863 E_angle = 1.7596 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.3887 +E_coul = 27030.7224 E_long = -31749.4563 Press = -567.3155 +Volume = 11211.9031 SHAKE stats (type/ave/delta) on step 1815000 - 2 0.957086 8.39627e-06 - 2 104.52 0.000705228 ----------------- Step 1815000 ----- CPU = 27656.1936 (sec) ---------------- -TotEng = -3229.8228 KinEng = 677.3030 Temp = 313.8413 -PotEng = -3907.1258 E_bond = 1.1709 E_angle = 2.1953 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3685 -E_coul = 27110.7165 E_long = -31776.5770 Press = 732.4647 -Volume = 11034.8696 + 2 0.957002 1.08104e-05 + 2 104.52 0.000740664 +---------------- Step 1815000 ----- CPU = 17241.9393 (sec) ---------------- +TotEng = -3314.7424 KinEng = 636.3426 Temp = 294.8616 +PotEng = -3951.0850 E_bond = 0.2881 E_angle = 0.5109 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5871 +E_coul = 27037.5082 E_long = -31748.9793 Press = 464.4068 +Volume = 10954.1973 SHAKE stats (type/ave/delta) on step 1820000 - 2 0.957014 5.86554e-06 - 2 104.52 0.000483927 ----------------- Step 1820000 ----- CPU = 27720.6012 (sec) ---------------- -TotEng = -3361.8753 KinEng = 656.6401 Temp = 304.2668 -PotEng = -4018.5154 E_bond = 0.0748 E_angle = 2.2766 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.5512 -E_coul = 26978.4494 E_long = -31776.8673 Press = 380.1535 -Volume = 10891.2824 + 2 0.957029 9.62635e-06 + 2 104.52 0.00070259 +---------------- Step 1820000 ----- CPU = 17290.4145 (sec) ---------------- +TotEng = -3323.8340 KinEng = 665.7983 Temp = 308.5104 +PotEng = -3989.6323 E_bond = 0.6003 E_angle = 1.2862 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.0746 +E_coul = 26980.7572 E_long = -31750.3506 Press = 816.8822 +Volume = 10806.4811 SHAKE stats (type/ave/delta) on step 1825000 - 2 0.956962 4.94251e-06 - 2 104.52 0.000444885 ----------------- Step 1825000 ----- CPU = 27784.7831 (sec) ---------------- -TotEng = -3331.8406 KinEng = 654.3497 Temp = 303.2055 -PotEng = -3986.1903 E_bond = 0.4796 E_angle = 2.3808 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.5369 -E_coul = 27060.5721 E_long = -31780.1599 Press = -715.0204 -Volume = 11085.5425 + 2 0.956989 5.18216e-06 + 2 104.52 0.00041972 +---------------- Step 1825000 ----- CPU = 17338.8986 (sec) ---------------- +TotEng = -3272.6534 KinEng = 686.6804 Temp = 318.1865 +PotEng = -3959.3338 E_bond = 0.5921 E_angle = 1.3878 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.4895 +E_coul = 27071.2049 E_long = -31749.0080 Press = -716.1009 +Volume = 10960.7777 SHAKE stats (type/ave/delta) on step 1830000 - 2 0.956982 5.8383e-06 - 2 104.52 0.000708445 ----------------- Step 1830000 ----- CPU = 27866.5407 (sec) ---------------- -TotEng = -3244.4183 KinEng = 671.0249 Temp = 310.9322 -PotEng = -3915.4432 E_bond = 0.7674 E_angle = 3.1733 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.5134 -E_coul = 27156.0233 E_long = -31776.9206 Press = -295.0817 -Volume = 10948.0122 + 2 0.957022 8.48454e-06 + 2 104.52 0.000715748 +---------------- Step 1830000 ----- CPU = 17386.0575 (sec) ---------------- +TotEng = -3284.0812 KinEng = 632.4830 Temp = 293.0731 +PotEng = -3916.5643 E_bond = 0.3031 E_angle = 2.0777 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.9065 +E_coul = 27078.3988 E_long = -31750.2504 Press = 267.4351 +Volume = 11018.0211 SHAKE stats (type/ave/delta) on step 1835000 - 2 0.957 1.19134e-05 - 2 104.52 0.000873816 ----------------- Step 1835000 ----- CPU = 27936.7099 (sec) ---------------- -TotEng = -3354.6921 KinEng = 637.5772 Temp = 295.4336 -PotEng = -3992.2693 E_bond = 1.5283 E_angle = 1.8542 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.5275 -E_coul = 27029.5072 E_long = -31776.6864 Press = -23.8558 -Volume = 10948.7577 + 2 0.95698 9.18021e-06 + 2 104.52 0.000649489 +---------------- Step 1835000 ----- CPU = 17432.9557 (sec) ---------------- +TotEng = -3293.0070 KinEng = 649.6134 Temp = 301.0108 +PotEng = -3942.6204 E_bond = 0.4110 E_angle = 1.2443 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.8665 +E_coul = 27097.9045 E_long = -31748.0467 Press = -739.6704 +Volume = 10862.2215 SHAKE stats (type/ave/delta) on step 1840000 - 2 0.957024 1.4419e-05 - 2 104.52 0.00107707 ----------------- Step 1840000 ----- CPU = 28002.3159 (sec) ---------------- -TotEng = -3350.2879 KinEng = 595.2639 Temp = 275.8269 -PotEng = -3945.5517 E_bond = 0.4578 E_angle = 3.6582 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.4515 -E_coul = 27066.8073 E_long = -31779.9265 Press = 378.9104 -Volume = 11028.4689 + 2 0.956944 5.23668e-06 + 2 104.52 0.000412864 +---------------- Step 1840000 ----- CPU = 17481.4920 (sec) ---------------- +TotEng = -3229.8366 KinEng = 686.9269 Temp = 318.3007 +PotEng = -3916.7635 E_bond = 0.8337 E_angle = 0.6952 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.1328 +E_coul = 27102.1333 E_long = -31747.5587 Press = -137.8772 +Volume = 10996.8884 SHAKE stats (type/ave/delta) on step 1845000 - 2 0.957037 5.44329e-06 - 2 104.52 0.000375051 ----------------- Step 1845000 ----- CPU = 28072.4541 (sec) ---------------- -TotEng = -3307.4732 KinEng = 647.1965 Temp = 299.8909 -PotEng = -3954.6696 E_bond = 0.3328 E_angle = 2.9741 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.5964 -E_coul = 27040.7159 E_long = -31778.2889 Press = 728.1518 -Volume = 10975.2530 + 2 0.956994 7.70533e-06 + 2 104.52 0.000694298 +---------------- Step 1845000 ----- CPU = 17529.4180 (sec) ---------------- +TotEng = -3262.0435 KinEng = 669.6394 Temp = 310.2903 +PotEng = -3931.6829 E_bond = 0.2799 E_angle = 2.6457 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.2879 +E_coul = 27099.1729 E_long = -31747.0693 Press = -558.0121 +Volume = 10920.4692 SHAKE stats (type/ave/delta) on step 1850000 - 2 0.957006 7.51601e-06 - 2 104.52 0.000676669 ----------------- Step 1850000 ----- CPU = 28152.1676 (sec) ---------------- -TotEng = -3278.6088 KinEng = 687.0639 Temp = 318.3642 -PotEng = -3965.6728 E_bond = 0.9097 E_angle = 1.7185 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4472 -E_coul = 27084.4847 E_long = -31779.2328 Press = -346.4452 -Volume = 11051.7877 + 2 0.957028 5.41048e-06 + 2 104.52 0.000667842 +---------------- Step 1850000 ----- CPU = 17576.6685 (sec) ---------------- +TotEng = -3331.5548 KinEng = 627.1192 Temp = 290.5877 +PotEng = -3958.6740 E_bond = 0.2633 E_angle = 1.7053 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7115 +E_coul = 27040.4780 E_long = -31750.8321 Press = 126.3032 +Volume = 10879.1102 SHAKE stats (type/ave/delta) on step 1855000 - 2 0.956973 5.15652e-06 - 2 104.52 0.000407245 ----------------- Step 1855000 ----- CPU = 28216.9275 (sec) ---------------- -TotEng = -3217.8975 KinEng = 673.0781 Temp = 311.8836 -PotEng = -3890.9756 E_bond = 1.0286 E_angle = 3.5944 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.2422 -E_coul = 27167.8101 E_long = -31775.6509 Press = -15.1586 -Volume = 10905.5813 + 2 0.957058 5.41911e-06 + 2 104.52 0.000441614 +---------------- Step 1855000 ----- CPU = 17624.4367 (sec) ---------------- +TotEng = -3345.9467 KinEng = 634.2141 Temp = 293.8753 +PotEng = -3980.1608 E_bond = 0.4085 E_angle = 1.2901 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 832.6473 +E_coul = 26936.6253 E_long = -31751.1321 Press = 1607.1853 +Volume = 10774.3907 SHAKE stats (type/ave/delta) on step 1860000 - 2 0.956968 1.04948e-05 - 2 104.52 0.000859034 ----------------- Step 1860000 ----- CPU = 28281.4561 (sec) ---------------- -TotEng = -3282.4317 KinEng = 649.4144 Temp = 300.9186 -PotEng = -3931.8461 E_bond = 0.8112 E_angle = 1.1244 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1376 -E_coul = 27083.5622 E_long = -31776.4815 Press = 438.6013 -Volume = 10828.3064 + 2 0.956991 1.03478e-05 + 2 104.52 0.000775298 +---------------- Step 1860000 ----- CPU = 17672.5186 (sec) ---------------- +TotEng = -3330.1585 KinEng = 641.4989 Temp = 297.2508 +PotEng = -3971.6574 E_bond = 0.3196 E_angle = 3.3270 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 819.4872 +E_coul = 26956.6014 E_long = -31751.3926 Press = 1679.9321 +Volume = 10841.5308 SHAKE stats (type/ave/delta) on step 1865000 - 2 0.957034 6.33352e-06 - 2 104.52 0.000523436 ----------------- Step 1865000 ----- CPU = 28347.0616 (sec) ---------------- -TotEng = -3226.4448 KinEng = 683.0033 Temp = 316.4827 -PotEng = -3909.4482 E_bond = 1.9018 E_angle = 2.5889 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.7233 -E_coul = 27082.0013 E_long = -31775.6634 Press = 1106.3616 -Volume = 10941.5457 + 2 0.957018 9.25151e-06 + 2 104.52 0.000518742 +---------------- Step 1865000 ----- CPU = 17720.1826 (sec) ---------------- +TotEng = -3241.6151 KinEng = 661.4189 Temp = 306.4811 +PotEng = -3903.0340 E_bond = 1.0296 E_angle = 3.8453 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.9270 +E_coul = 27149.7583 E_long = -31747.5941 Press = -908.2741 +Volume = 11150.3296 SHAKE stats (type/ave/delta) on step 1870000 - 2 0.957009 6.22157e-06 - 2 104.52 0.000606878 ----------------- Step 1870000 ----- CPU = 28413.3223 (sec) ---------------- -TotEng = -3259.8588 KinEng = 663.7077 Temp = 307.5417 -PotEng = -3923.5665 E_bond = 0.4238 E_angle = 2.2907 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.4358 -E_coul = 27150.7131 E_long = -31777.4298 Press = -323.8681 -Volume = 10926.1449 + 2 0.956989 7.52495e-06 + 2 104.52 0.000555657 +---------------- Step 1870000 ----- CPU = 17769.1901 (sec) ---------------- +TotEng = -3242.4778 KinEng = 647.6245 Temp = 300.0892 +PotEng = -3890.1023 E_bond = 0.5498 E_angle = 0.9332 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 668.0074 +E_coul = 27188.9568 E_long = -31748.5495 Press = -1181.1208 +Volume = 11158.5981 SHAKE stats (type/ave/delta) on step 1875000 - 2 0.956941 4.20104e-06 - 2 104.52 0.000425677 ----------------- Step 1875000 ----- CPU = 28477.5943 (sec) ---------------- -TotEng = -3231.3419 KinEng = 671.1129 Temp = 310.9730 -PotEng = -3902.4548 E_bond = 0.9506 E_angle = 3.5366 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.4064 -E_coul = 27131.3027 E_long = -31778.6511 Press = 1178.8873 -Volume = 10547.2817 + 2 0.956981 6.26729e-06 + 2 104.52 0.000588086 +---------------- Step 1875000 ----- CPU = 17818.3703 (sec) ---------------- +TotEng = -3266.8891 KinEng = 621.2403 Temp = 287.8636 +PotEng = -3888.1294 E_bond = 0.3027 E_angle = 1.6760 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.0695 +E_coul = 27156.2096 E_long = -31747.3872 Press = -436.4172 +Volume = 10922.1027 SHAKE stats (type/ave/delta) on step 1880000 - 2 0.956933 6.54721e-06 - 2 104.52 0.000482562 ----------------- Step 1880000 ----- CPU = 28540.1011 (sec) ---------------- -TotEng = -3254.6259 KinEng = 654.2797 Temp = 303.1730 -PotEng = -3908.9056 E_bond = 1.8107 E_angle = 1.8040 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.0861 -E_coul = 27102.5191 E_long = -31777.1254 Press = 1110.7949 -Volume = 10920.3070 + 2 0.95703 6.63971e-06 + 2 104.52 0.000781721 +---------------- Step 1880000 ----- CPU = 17864.2424 (sec) ---------------- +TotEng = -3294.0889 KinEng = 622.7963 Temp = 288.5846 +PotEng = -3916.8852 E_bond = 0.6381 E_angle = 2.4262 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.4655 +E_coul = 27061.3962 E_long = -31745.8113 Press = 671.5885 +Volume = 10762.0882 SHAKE stats (type/ave/delta) on step 1885000 - 2 0.956978 9.05674e-06 - 2 104.52 0.000726324 ----------------- Step 1885000 ----- CPU = 28601.6056 (sec) ---------------- -TotEng = -3270.6080 KinEng = 660.3566 Temp = 305.9889 -PotEng = -3930.9646 E_bond = 0.4171 E_angle = 2.7000 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.6534 -E_coul = 27089.9828 E_long = -31778.7179 Press = 340.1032 -Volume = 11012.0676 + 2 0.95693 9.03421e-06 + 2 104.52 0.000907257 +---------------- Step 1885000 ----- CPU = 17909.6522 (sec) ---------------- +TotEng = -3307.5771 KinEng = 637.7385 Temp = 295.5083 +PotEng = -3945.3156 E_bond = 0.5084 E_angle = 2.2438 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.8933 +E_coul = 26996.8627 E_long = -31751.8238 Press = 1194.9314 +Volume = 11133.1582 SHAKE stats (type/ave/delta) on step 1890000 - 2 0.957018 6.24544e-06 - 2 104.52 0.000478015 ----------------- Step 1890000 ----- CPU = 28664.2576 (sec) ---------------- -TotEng = -3317.4233 KinEng = 661.0393 Temp = 306.3052 -PotEng = -3978.4626 E_bond = 1.1290 E_angle = 1.4239 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5594 -E_coul = 27044.2558 E_long = -31778.8307 Press = 354.6521 -Volume = 10823.3793 + 2 0.957025 7.4175e-06 + 2 104.52 0.00066564 +---------------- Step 1890000 ----- CPU = 17954.5091 (sec) ---------------- +TotEng = -3240.4298 KinEng = 668.5728 Temp = 309.7960 +PotEng = -3909.0027 E_bond = 0.5319 E_angle = 2.5619 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6674 +E_coul = 27078.0278 E_long = -31747.7917 Press = 556.0189 +Volume = 10921.5065 SHAKE stats (type/ave/delta) on step 1895000 - 2 0.957003 4.74639e-06 - 2 104.52 0.000459602 ----------------- Step 1895000 ----- CPU = 28725.0644 (sec) ---------------- -TotEng = -3283.8974 KinEng = 632.7442 Temp = 293.1942 -PotEng = -3916.6416 E_bond = 1.5579 E_angle = 1.1832 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 676.8671 -E_coul = 27180.8751 E_long = -31777.1249 Press = -1087.7633 -Volume = 11007.2656 + 2 0.957034 1.19466e-05 + 2 104.52 0.00097535 +---------------- Step 1895000 ----- CPU = 17999.4990 (sec) ---------------- +TotEng = -3326.6861 KinEng = 634.4384 Temp = 293.9792 +PotEng = -3961.1245 E_bond = 0.1713 E_angle = 1.1006 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.7327 +E_coul = 27000.9857 E_long = -31749.1148 Press = 1196.0336 +Volume = 10645.6591 SHAKE stats (type/ave/delta) on step 1900000 - 2 0.956983 9.22166e-06 - 2 104.52 0.000642766 ----------------- Step 1900000 ----- CPU = 28787.9122 (sec) ---------------- -TotEng = -3353.3330 KinEng = 633.9621 Temp = 293.7585 -PotEng = -3987.2951 E_bond = 0.5655 E_angle = 1.2339 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.7145 -E_coul = 26993.2567 E_long = -31780.0657 Press = 740.5237 -Volume = 11006.2220 + 2 0.957034 1.24478e-05 + 2 104.52 0.000897461 +---------------- Step 1900000 ----- CPU = 18044.6522 (sec) ---------------- +TotEng = -3239.3010 KinEng = 697.9023 Temp = 323.3864 +PotEng = -3937.2033 E_bond = 0.8831 E_angle = 1.0282 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.2103 +E_coul = 27068.0642 E_long = -31749.3890 Press = 36.0125 +Volume = 11121.9286 SHAKE stats (type/ave/delta) on step 1905000 - 2 0.957017 8.02149e-06 - 2 104.52 0.000576531 ----------------- Step 1905000 ----- CPU = 28852.9331 (sec) ---------------- -TotEng = -3306.1911 KinEng = 642.0934 Temp = 297.5263 -PotEng = -3948.2845 E_bond = 1.2722 E_angle = 1.8103 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.9614 -E_coul = 27027.2072 E_long = -31777.5355 Press = 1337.2840 -Volume = 10805.2682 + 2 0.956975 4.52973e-06 + 2 104.52 0.000389187 +---------------- Step 1905000 ----- CPU = 18091.5741 (sec) ---------------- +TotEng = -3260.6272 KinEng = 674.5097 Temp = 312.5470 +PotEng = -3935.1369 E_bond = 2.1539 E_angle = 1.0671 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.4018 +E_coul = 27078.9640 E_long = -31750.7236 Press = 216.9086 +Volume = 10998.6536 SHAKE stats (type/ave/delta) on step 1910000 - 2 0.957027 4.73263e-06 - 2 104.52 0.000416799 ----------------- Step 1910000 ----- CPU = 28918.8071 (sec) ---------------- -TotEng = -3271.6965 KinEng = 672.6166 Temp = 311.6698 -PotEng = -3944.3131 E_bond = 0.7860 E_angle = 0.8849 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.7043 -E_coul = 27045.8468 E_long = -31775.5352 Press = 849.3968 -Volume = 10974.8637 + 2 0.957026 9.9742e-06 + 2 104.52 0.000586233 +---------------- Step 1910000 ----- CPU = 18138.8520 (sec) ---------------- +TotEng = -3417.3651 KinEng = 601.9276 Temp = 278.9147 +PotEng = -4019.2927 E_bond = 0.2698 E_angle = 2.9197 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.5909 +E_coul = 26952.8723 E_long = -31750.9453 Press = 295.6613 +Volume = 10689.8262 SHAKE stats (type/ave/delta) on step 1915000 - 2 0.957019 6.00393e-06 - 2 104.52 0.000451946 ----------------- Step 1915000 ----- CPU = 28984.9623 (sec) ---------------- -TotEng = -3275.4239 KinEng = 630.1473 Temp = 291.9908 -PotEng = -3905.5712 E_bond = 1.3532 E_angle = 0.5854 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.1800 -E_coul = 27121.4608 E_long = -31776.1505 Press = 261.0154 -Volume = 11036.9153 + 2 0.956985 5.37883e-06 + 2 104.52 0.000549334 +---------------- Step 1915000 ----- CPU = 18185.5878 (sec) ---------------- +TotEng = -3254.3251 KinEng = 672.4284 Temp = 311.5826 +PotEng = -3926.7536 E_bond = 0.2940 E_angle = 0.4070 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.0404 +E_coul = 27083.6649 E_long = -31752.1599 Press = 401.4894 +Volume = 10879.3753 SHAKE stats (type/ave/delta) on step 1920000 - 2 0.957047 5.62246e-06 - 2 104.52 0.000463665 ----------------- Step 1920000 ----- CPU = 29051.1409 (sec) ---------------- -TotEng = -3357.6664 KinEng = 633.2962 Temp = 293.4499 -PotEng = -3990.9626 E_bond = 0.1754 E_angle = 0.4534 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.6944 -E_coul = 27024.4417 E_long = -31781.7275 Press = 62.3066 -Volume = 10974.9025 + 2 0.957025 1.61898e-05 + 2 104.52 0.00110062 +---------------- Step 1920000 ----- CPU = 18232.4116 (sec) ---------------- +TotEng = -3341.1011 KinEng = 625.9902 Temp = 290.0645 +PotEng = -3967.0913 E_bond = 0.3944 E_angle = 2.1670 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.9077 +E_coul = 27041.1878 E_long = -31747.7481 Press = -763.8650 +Volume = 11170.6723 SHAKE stats (type/ave/delta) on step 1925000 - 2 0.956989 1.11178e-05 - 2 104.52 0.000859407 ----------------- Step 1925000 ----- CPU = 29116.5093 (sec) ---------------- -TotEng = -3307.3822 KinEng = 643.4174 Temp = 298.1398 -PotEng = -3950.7996 E_bond = 0.5824 E_angle = 0.2529 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.4588 -E_coul = 27042.2706 E_long = -31775.3643 Press = 520.9424 -Volume = 11015.1831 + 2 0.956914 5.28371e-06 + 2 104.52 0.000391139 +---------------- Step 1925000 ----- CPU = 18279.4666 (sec) ---------------- +TotEng = -3285.5718 KinEng = 635.3428 Temp = 294.3983 +PotEng = -3920.9146 E_bond = 0.1209 E_angle = 2.2458 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1898 +E_coul = 27111.7529 E_long = -31751.2239 Press = -109.0280 +Volume = 10924.7078 SHAKE stats (type/ave/delta) on step 1930000 - 2 0.956976 1.10639e-05 - 2 104.52 0.00127186 ----------------- Step 1930000 ----- CPU = 29180.5608 (sec) ---------------- -TotEng = -3275.6911 KinEng = 640.7121 Temp = 296.8862 -PotEng = -3916.4032 E_bond = 1.3916 E_angle = 1.2235 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.4783 -E_coul = 27084.2018 E_long = -31775.6985 Press = 892.4036 -Volume = 10999.7975 + 2 0.957014 4.53313e-06 + 2 104.52 0.000479246 +---------------- Step 1930000 ----- CPU = 18328.1103 (sec) ---------------- +TotEng = -3296.8799 KinEng = 643.7853 Temp = 298.3102 +PotEng = -3940.6652 E_bond = 0.7956 E_angle = 0.7532 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.8859 +E_coul = 27047.1291 E_long = -31751.2291 Press = 857.0773 +Volume = 10560.4265 SHAKE stats (type/ave/delta) on step 1935000 - 2 0.956994 1.61279e-05 - 2 104.52 0.00182653 ----------------- Step 1935000 ----- CPU = 29246.1957 (sec) ---------------- -TotEng = -3250.9879 KinEng = 651.5375 Temp = 301.9024 -PotEng = -3902.5254 E_bond = 1.6283 E_angle = 0.5683 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.9870 -E_coul = 27177.3835 E_long = -31778.0925 Press = -350.4390 -Volume = 10751.1961 + 2 0.957041 1.18176e-05 + 2 104.52 0.00159301 +---------------- Step 1935000 ----- CPU = 18376.2626 (sec) ---------------- +TotEng = -3230.7787 KinEng = 661.3625 Temp = 306.4550 +PotEng = -3892.1413 E_bond = 0.2265 E_angle = 2.3255 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.9690 +E_coul = 27142.6969 E_long = -31750.3591 Press = -255.5311 +Volume = 10940.8308 SHAKE stats (type/ave/delta) on step 1940000 - 2 0.957038 1.06424e-05 - 2 104.52 0.000922111 ----------------- Step 1940000 ----- CPU = 29310.9856 (sec) ---------------- -TotEng = -3290.0413 KinEng = 635.7195 Temp = 294.5728 -PotEng = -3925.7607 E_bond = 1.0436 E_angle = 0.8869 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.2939 -E_coul = 27118.0960 E_long = -31778.0811 Press = 335.1014 -Volume = 10867.2671 + 2 0.957048 6.72563e-06 + 2 104.52 0.000565267 +---------------- Step 1940000 ----- CPU = 18424.3004 (sec) ---------------- +TotEng = -3321.0468 KinEng = 617.2479 Temp = 286.0137 +PotEng = -3938.2948 E_bond = 0.0801 E_angle = 1.7500 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5590 +E_coul = 27062.3778 E_long = -31747.0617 Press = 340.2120 +Volume = 10860.1442 SHAKE stats (type/ave/delta) on step 1945000 - 2 0.957026 1.10782e-05 - 2 104.52 0.00117874 ----------------- Step 1945000 ----- CPU = 29376.2227 (sec) ---------------- -TotEng = -3280.9359 KinEng = 677.6668 Temp = 314.0099 -PotEng = -3958.6027 E_bond = 0.9889 E_angle = 1.4522 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.1271 -E_coul = 27017.2012 E_long = -31777.3722 Press = 1464.7502 -Volume = 10754.1371 + 2 0.956916 5.36824e-06 + 2 104.52 0.000429312 +---------------- Step 1945000 ----- CPU = 18471.8353 (sec) ---------------- +TotEng = -3289.9765 KinEng = 646.4698 Temp = 299.5542 +PotEng = -3936.4463 E_bond = 0.3661 E_angle = 2.1288 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.5327 +E_coul = 27046.9168 E_long = -31749.3908 Press = 985.1292 +Volume = 10801.3677 SHAKE stats (type/ave/delta) on step 1950000 - 2 0.957032 6.4266e-06 - 2 104.52 0.000497145 ----------------- Step 1950000 ----- CPU = 29442.5471 (sec) ---------------- -TotEng = -3235.2893 KinEng = 671.2052 Temp = 311.0158 -PotEng = -3906.4945 E_bond = 0.8539 E_angle = 0.9108 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.3506 -E_coul = 27087.7344 E_long = -31778.3443 Press = 1326.0196 -Volume = 10867.8898 + 2 0.957012 9.27986e-06 + 2 104.52 0.00100077 +---------------- Step 1950000 ----- CPU = 18518.5888 (sec) ---------------- +TotEng = -3312.6330 KinEng = 647.5653 Temp = 300.0618 +PotEng = -3960.1982 E_bond = 1.0316 E_angle = 3.8407 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0986 +E_coul = 27025.7606 E_long = -31746.9297 Press = 214.5777 +Volume = 10866.3955 SHAKE stats (type/ave/delta) on step 1955000 - 2 0.956958 6.06217e-06 - 2 104.52 0.000715866 ----------------- Step 1955000 ----- CPU = 29509.6192 (sec) ---------------- -TotEng = -3302.2348 KinEng = 637.6841 Temp = 295.4832 -PotEng = -3939.9189 E_bond = 2.2866 E_angle = 0.8563 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.2043 -E_coul = 27106.2271 E_long = -31779.4932 Press = -184.1241 -Volume = 10883.4546 + 2 0.957019 5.03313e-06 + 2 104.52 0.000444461 +---------------- Step 1955000 ----- CPU = 18566.6427 (sec) ---------------- +TotEng = -3299.6177 KinEng = 635.9300 Temp = 294.6703 +PotEng = -3935.5476 E_bond = 0.3444 E_angle = 2.8173 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.3588 +E_coul = 27115.9241 E_long = -31749.9923 Press = -719.9741 +Volume = 10891.1775 SHAKE stats (type/ave/delta) on step 1960000 - 2 0.95704 5.90471e-06 - 2 104.52 0.000510709 ----------------- Step 1960000 ----- CPU = 29575.0895 (sec) ---------------- -TotEng = -3271.2504 KinEng = 686.2332 Temp = 317.9793 -PotEng = -3957.4836 E_bond = 1.4680 E_angle = 1.2209 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.8737 -E_coul = 27032.7029 E_long = -31776.7491 Press = 1122.0261 -Volume = 10846.3061 + 2 0.956975 6.86254e-06 + 2 104.52 0.000709852 +---------------- Step 1960000 ----- CPU = 18615.3196 (sec) ---------------- +TotEng = -3264.4478 KinEng = 649.5471 Temp = 300.9801 +PotEng = -3913.9949 E_bond = 0.2355 E_angle = 2.2671 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8609 +E_coul = 27085.8350 E_long = -31751.1933 Press = 613.8153 +Volume = 10773.5984 SHAKE stats (type/ave/delta) on step 1965000 - 2 0.956979 6.19686e-06 - 2 104.52 0.000551312 ----------------- Step 1965000 ----- CPU = 29638.2517 (sec) ---------------- -TotEng = -3341.0217 KinEng = 639.7286 Temp = 296.4305 -PotEng = -3980.7502 E_bond = 2.2594 E_angle = 0.3345 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.5477 -E_coul = 27024.7401 E_long = -31778.6319 Press = -183.2838 -Volume = 11125.5518 + 2 0.957 7.48116e-06 + 2 104.52 0.000459164 +---------------- Step 1965000 ----- CPU = 18663.4934 (sec) ---------------- +TotEng = -3322.9824 KinEng = 652.2888 Temp = 302.2505 +PotEng = -3975.2712 E_bond = 0.3637 E_angle = 0.6665 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2514 +E_coul = 27005.6733 E_long = -31748.2262 Press = -153.9879 +Volume = 11231.0012 SHAKE stats (type/ave/delta) on step 1970000 - 2 0.957027 5.36888e-06 - 2 104.52 0.000615453 ----------------- Step 1970000 ----- CPU = 29705.2746 (sec) ---------------- -TotEng = -3277.5560 KinEng = 624.5447 Temp = 289.3948 -PotEng = -3902.1007 E_bond = 1.0670 E_angle = 1.3964 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.3627 -E_coul = 27143.7200 E_long = -31778.6468 Press = 176.9743 -Volume = 11015.5389 + 2 0.957044 5.35292e-06 + 2 104.52 0.000422773 +---------------- Step 1970000 ----- CPU = 18711.6174 (sec) ---------------- +TotEng = -3317.1446 KinEng = 658.9019 Temp = 305.3148 +PotEng = -3976.0465 E_bond = 0.4373 E_angle = 1.6908 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.5361 +E_coul = 26989.7209 E_long = -31747.4315 Press = 625.1350 +Volume = 10975.2324 SHAKE stats (type/ave/delta) on step 1975000 - 2 0.957044 6.15801e-06 - 2 104.52 0.000490133 ----------------- Step 1975000 ----- CPU = 29784.3898 (sec) ---------------- -TotEng = -3291.4088 KinEng = 679.1366 Temp = 314.6910 -PotEng = -3970.5455 E_bond = 0.9529 E_angle = 0.9527 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.3820 -E_coul = 27064.2056 E_long = -31780.0387 Press = -262.9559 -Volume = 11077.0196 + 2 0.956979 1.66328e-05 + 2 104.52 0.00145478 +---------------- Step 1975000 ----- CPU = 18759.4249 (sec) ---------------- +TotEng = -3290.4545 KinEng = 675.5816 Temp = 313.0437 +PotEng = -3966.0360 E_bond = 0.3040 E_angle = 0.2237 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.7670 +E_coul = 27099.8929 E_long = -31750.2236 Press = -990.2472 +Volume = 10785.3905 SHAKE stats (type/ave/delta) on step 1980000 - 2 0.956983 1.56352e-05 - 2 104.52 0.00132622 ----------------- Step 1980000 ----- CPU = 29848.7570 (sec) ---------------- -TotEng = -3361.8536 KinEng = 637.2093 Temp = 295.2631 -PotEng = -3999.0629 E_bond = 1.4200 E_angle = 1.0933 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.9851 -E_coul = 27014.6243 E_long = -31778.1855 Press = -310.7007 -Volume = 10989.5114 + 2 0.957032 6.77974e-06 + 2 104.52 0.000521541 +---------------- Step 1980000 ----- CPU = 18808.1025 (sec) ---------------- +TotEng = -3292.0177 KinEng = 636.1412 Temp = 294.7682 +PotEng = -3928.1589 E_bond = 0.7041 E_angle = 0.3963 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.4336 +E_coul = 27071.9242 E_long = -31749.6171 Press = 691.7816 +Volume = 10899.3617 SHAKE stats (type/ave/delta) on step 1985000 - 2 0.956961 5.34493e-06 - 2 104.52 0.000400116 ----------------- Step 1985000 ----- CPU = 29921.6906 (sec) ---------------- -TotEng = -3304.1194 KinEng = 646.8577 Temp = 299.7339 -PotEng = -3950.9771 E_bond = 1.3752 E_angle = 1.1888 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.5112 -E_coul = 27079.6997 E_long = -31775.7519 Press = -171.4031 -Volume = 11168.4864 + 2 0.956958 1.04752e-05 + 2 104.52 0.00072358 +---------------- Step 1985000 ----- CPU = 18855.4614 (sec) ---------------- +TotEng = -3348.1639 KinEng = 614.1750 Temp = 284.5898 +PotEng = -3962.3389 E_bond = 0.4882 E_angle = 1.8857 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.1505 +E_coul = 27082.9387 E_long = -31751.8020 Press = -843.4925 +Volume = 10918.6511 SHAKE stats (type/ave/delta) on step 1990000 - 2 0.956996 8.18309e-06 - 2 104.52 0.000638091 ----------------- Step 1990000 ----- CPU = 29994.0304 (sec) ---------------- -TotEng = -3303.2861 KinEng = 642.5138 Temp = 297.7211 -PotEng = -3945.7999 E_bond = 0.7444 E_angle = 0.9592 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.4185 -E_coul = 27098.4872 E_long = -31778.4092 Press = 12.5302 -Volume = 10884.4844 + 2 0.957032 8.47668e-06 + 2 104.52 0.000598888 +---------------- Step 1990000 ----- CPU = 18902.8836 (sec) ---------------- +TotEng = -3281.2545 KinEng = 612.1552 Temp = 283.6539 +PotEng = -3893.4097 E_bond = 0.7230 E_angle = 2.8343 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.0068 +E_coul = 27148.2189 E_long = -31750.1927 Press = -268.0338 +Volume = 10956.8471 SHAKE stats (type/ave/delta) on step 1995000 - 2 0.957015 6.26358e-06 - 2 104.52 0.000546944 ----------------- Step 1995000 ----- CPU = 30059.4186 (sec) ---------------- -TotEng = -3207.7493 KinEng = 668.9188 Temp = 309.9563 -PotEng = -3876.6681 E_bond = 0.7407 E_angle = 1.5133 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 660.8408 -E_coul = 27236.5443 E_long = -31776.3072 Press = -1373.7743 -Volume = 11178.4541 + 2 0.956948 5.42179e-06 + 2 104.52 0.000437835 +---------------- Step 1995000 ----- CPU = 18950.2487 (sec) ---------------- +TotEng = -3299.6200 KinEng = 638.2410 Temp = 295.7412 +PotEng = -3937.8611 E_bond = 1.4707 E_angle = 2.9914 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7229 +E_coul = 27061.7749 E_long = -31746.8210 Press = -73.2093 +Volume = 11009.5016 SHAKE stats (type/ave/delta) on step 2000000 - 2 0.956992 8.22936e-06 - 2 104.52 0.00070924 ----------------- Step 2000000 ----- CPU = 30140.4406 (sec) ---------------- -TotEng = -3339.3395 KinEng = 640.6095 Temp = 296.8387 -PotEng = -3979.9490 E_bond = 0.1542 E_angle = 0.9815 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.2722 -E_coul = 27096.9234 E_long = -31779.2804 Press = -1269.5483 -Volume = 11003.9638 + 2 0.95699 1.51915e-05 + 2 104.52 0.00126332 +---------------- Step 2000000 ----- CPU = 18999.3153 (sec) ---------------- +TotEng = -3312.1855 KinEng = 659.8600 Temp = 305.7588 +PotEng = -3972.0455 E_bond = 0.5054 E_angle = 0.4477 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.4284 +E_coul = 27005.6492 E_long = -31750.0762 Press = 198.8465 +Volume = 10960.6708 SHAKE stats (type/ave/delta) on step 2005000 - 2 0.956978 1.22347e-05 - 2 104.52 0.000825727 ----------------- Step 2005000 ----- CPU = 30218.9937 (sec) ---------------- -TotEng = -3303.1401 KinEng = 657.7231 Temp = 304.7686 -PotEng = -3960.8631 E_bond = 0.6596 E_angle = 1.2266 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0074 -E_coul = 27082.2503 E_long = -31780.0070 Press = 238.2888 -Volume = 10673.7552 + 2 0.956972 4.81901e-06 + 2 104.52 0.00044785 +---------------- Step 2005000 ----- CPU = 19045.5510 (sec) ---------------- +TotEng = -3315.4310 KinEng = 662.3425 Temp = 306.9091 +PotEng = -3977.7735 E_bond = 0.4126 E_angle = 2.6680 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1100 +E_coul = 26997.3730 E_long = -31749.3371 Press = 354.9497 +Volume = 10969.8433 SHAKE stats (type/ave/delta) on step 2010000 - 2 0.95703 9.79211e-06 - 2 104.52 0.000643983 ----------------- Step 2010000 ----- CPU = 30295.5775 (sec) ---------------- -TotEng = -3304.5200 KinEng = 675.7483 Temp = 313.1209 -PotEng = -3980.2683 E_bond = 0.9428 E_angle = 0.8552 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9868 -E_coul = 27050.7484 E_long = -31779.8015 Press = -71.6345 -Volume = 10798.0914 + 2 0.957005 4.98282e-06 + 2 104.52 0.00045669 +---------------- Step 2010000 ----- CPU = 19090.8825 (sec) ---------------- +TotEng = -3223.9319 KinEng = 650.9050 Temp = 301.6093 +PotEng = -3874.8369 E_bond = 1.3548 E_angle = 3.5441 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.6165 +E_coul = 27180.9099 E_long = -31749.2621 Press = -401.9366 +Volume = 11036.8142 SHAKE stats (type/ave/delta) on step 2015000 - 2 0.957034 9.83585e-06 - 2 104.52 0.000915502 ----------------- Step 2015000 ----- CPU = 30366.2403 (sec) ---------------- -TotEng = -3263.1031 KinEng = 670.1823 Temp = 310.5418 -PotEng = -3933.2854 E_bond = 0.2355 E_angle = 1.8717 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.2953 -E_coul = 27134.5644 E_long = -31779.2524 Press = -364.4276 -Volume = 10838.6634 + 2 0.957013 5.52199e-06 + 2 104.52 0.000483286 +---------------- Step 2015000 ----- CPU = 19134.9135 (sec) ---------------- +TotEng = -3265.6689 KinEng = 640.3774 Temp = 296.7311 +PotEng = -3906.0463 E_bond = 0.7239 E_angle = 3.5761 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4203 +E_coul = 27084.3129 E_long = -31747.0796 Press = 459.1591 +Volume = 10821.0179 SHAKE stats (type/ave/delta) on step 2020000 - 2 0.957037 5.48492e-06 - 2 104.52 0.000378942 ----------------- Step 2020000 ----- CPU = 30451.2450 (sec) ---------------- -TotEng = -3250.6262 KinEng = 646.2356 Temp = 299.4456 -PotEng = -3896.8618 E_bond = 0.6747 E_angle = 0.8753 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.1462 -E_coul = 27184.3010 E_long = -31776.8590 Press = -413.9370 -Volume = 10899.6431 + 2 0.956982 5.6307e-06 + 2 104.52 0.000455085 +---------------- Step 2020000 ----- CPU = 19180.0909 (sec) ---------------- +TotEng = -3254.3339 KinEng = 670.0197 Temp = 310.4665 +PotEng = -3924.3536 E_bond = 0.2799 E_angle = 3.0853 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.7483 +E_coul = 27052.6744 E_long = -31752.1416 Press = 596.5823 +Volume = 11100.4221 SHAKE stats (type/ave/delta) on step 2025000 - 2 0.956984 5.61358e-06 - 2 104.52 0.000511138 ----------------- Step 2025000 ----- CPU = 30529.4716 (sec) ---------------- -TotEng = -3342.3724 KinEng = 607.6919 Temp = 281.5857 -PotEng = -3950.0644 E_bond = 0.9198 E_angle = 1.1927 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.8359 -E_coul = 27119.1434 E_long = -31776.1561 Press = -926.7017 -Volume = 10730.2821 + 2 0.956944 5.46685e-06 + 2 104.52 0.000457487 +---------------- Step 2025000 ----- CPU = 19224.2382 (sec) ---------------- +TotEng = -3306.3358 KinEng = 651.3049 Temp = 301.7946 +PotEng = -3957.6407 E_bond = 0.5319 E_angle = 1.4870 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.5396 +E_coul = 27100.8937 E_long = -31750.0929 Press = -1295.1560 +Volume = 11012.2204 SHAKE stats (type/ave/delta) on step 2030000 - 2 0.956967 6.54924e-06 - 2 104.52 0.000683392 ----------------- Step 2030000 ----- CPU = 30608.2668 (sec) ---------------- -TotEng = -3225.7649 KinEng = 653.9124 Temp = 303.0029 -PotEng = -3879.6774 E_bond = 0.8818 E_angle = 2.5131 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.5711 -E_coul = 27200.3090 E_long = -31779.9524 Press = 62.0796 -Volume = 10748.9873 + 2 0.957021 5.79639e-06 + 2 104.52 0.000519847 +---------------- Step 2030000 ----- CPU = 19272.0985 (sec) ---------------- +TotEng = -3356.0994 KinEng = 646.3956 Temp = 299.5198 +PotEng = -4002.4950 E_bond = 0.6198 E_angle = 3.1997 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 826.3969 +E_coul = 26918.3310 E_long = -31751.0423 Press = 1074.4721 +Volume = 10896.7360 SHAKE stats (type/ave/delta) on step 2035000 - 2 0.956944 7.7579e-06 - 2 104.52 0.000416686 ----------------- Step 2035000 ----- CPU = 30669.5470 (sec) ---------------- -TotEng = -3326.0643 KinEng = 636.0350 Temp = 294.7190 -PotEng = -3962.0993 E_bond = 1.0531 E_angle = 2.7106 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.4742 -E_coul = 27035.6411 E_long = -31778.9783 Press = 779.8431 -Volume = 10783.2731 + 2 0.956997 8.0871e-06 + 2 104.52 0.000486011 +---------------- Step 2035000 ----- CPU = 19319.4700 (sec) ---------------- +TotEng = -3283.6930 KinEng = 664.9383 Temp = 308.1119 +PotEng = -3948.6313 E_bond = 0.1648 E_angle = 1.0473 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.9646 +E_coul = 27102.8448 E_long = -31747.6527 Press = -860.3359 +Volume = 10993.8365 SHAKE stats (type/ave/delta) on step 2040000 - 2 0.956988 1.03314e-05 - 2 104.52 0.00103618 ----------------- Step 2040000 ----- CPU = 30749.1978 (sec) ---------------- -TotEng = -3292.4443 KinEng = 669.6459 Temp = 310.2933 -PotEng = -3962.0902 E_bond = 0.5061 E_angle = 1.6207 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.3255 -E_coul = 27048.9019 E_long = -31777.4444 Press = 329.0148 -Volume = 10961.6459 + 2 0.957004 5.48734e-06 + 2 104.52 0.000402634 +---------------- Step 2040000 ----- CPU = 19367.8374 (sec) ---------------- +TotEng = -3270.5053 KinEng = 644.8358 Temp = 298.7970 +PotEng = -3915.3411 E_bond = 0.3213 E_angle = 2.9415 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.2402 +E_coul = 27061.7328 E_long = -31748.5768 Press = 807.5451 +Volume = 10975.5424 SHAKE stats (type/ave/delta) on step 2045000 - 2 0.956999 6.09345e-06 - 2 104.52 0.000587701 ----------------- Step 2045000 ----- CPU = 30817.7587 (sec) ---------------- -TotEng = -3268.3938 KinEng = 657.7258 Temp = 304.7698 -PotEng = -3926.1195 E_bond = 2.0376 E_angle = 1.8557 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.6075 -E_coul = 27131.2190 E_long = -31778.8393 Press = -681.9857 -Volume = 11119.4166 + 2 0.957024 4.78206e-06 + 2 104.52 0.000402019 +---------------- Step 2045000 ----- CPU = 19416.3951 (sec) ---------------- +TotEng = -3362.7658 KinEng = 618.4778 Temp = 286.5835 +PotEng = -3981.2436 E_bond = 0.6234 E_angle = 3.8269 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.9462 +E_coul = 26981.4893 E_long = -31750.1294 Press = 684.2781 +Volume = 10750.6229 SHAKE stats (type/ave/delta) on step 2050000 - 2 0.956973 7.92693e-06 - 2 104.52 0.000508491 ----------------- Step 2050000 ----- CPU = 30896.9901 (sec) ---------------- -TotEng = -3215.9949 KinEng = 659.3394 Temp = 305.5175 -PotEng = -3875.3343 E_bond = 1.2313 E_angle = 3.7684 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.3644 -E_coul = 27220.7981 E_long = -31776.4964 Press = -246.3328 -Volume = 10863.6651 + 2 0.95702 7.24026e-06 + 2 104.52 0.00049241 +---------------- Step 2050000 ----- CPU = 19464.4113 (sec) ---------------- +TotEng = -3219.2016 KinEng = 657.4429 Temp = 304.6388 +PotEng = -3876.6445 E_bond = 0.4701 E_angle = 2.6808 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.0792 +E_coul = 27149.3526 E_long = -31749.2271 Press = 37.6203 +Volume = 11113.1529 SHAKE stats (type/ave/delta) on step 2055000 - 2 0.956939 4.96383e-06 - 2 104.52 0.000455025 ----------------- Step 2055000 ----- CPU = 30962.1126 (sec) ---------------- -TotEng = -3320.5525 KinEng = 632.0490 Temp = 292.8720 -PotEng = -3952.6015 E_bond = 1.7468 E_angle = 0.7714 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.5295 -E_coul = 27084.8279 E_long = -31777.4771 Press = -78.8847 -Volume = 10966.5265 + 2 0.956991 1.27803e-05 + 2 104.52 0.00104778 +---------------- Step 2055000 ----- CPU = 19512.8296 (sec) ---------------- +TotEng = -3277.5021 KinEng = 663.2581 Temp = 307.3333 +PotEng = -3940.7602 E_bond = 0.5958 E_angle = 4.1604 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3036 +E_coul = 27052.2441 E_long = -31748.0641 Press = 250.4280 +Volume = 10955.4795 SHAKE stats (type/ave/delta) on step 2060000 - 2 0.956971 5.02554e-06 - 2 104.52 0.000514147 ----------------- Step 2060000 ----- CPU = 31038.5488 (sec) ---------------- -TotEng = -3267.3884 KinEng = 668.1891 Temp = 309.6182 -PotEng = -3935.5775 E_bond = 0.8988 E_angle = 2.3060 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5318 -E_coul = 27117.0232 E_long = -31780.3373 Press = -99.2706 -Volume = 10905.1298 + 2 0.956963 4.65807e-06 + 2 104.52 0.000448995 +---------------- Step 2060000 ----- CPU = 19562.2920 (sec) ---------------- +TotEng = -3313.8060 KinEng = 646.6873 Temp = 299.6549 +PotEng = -3960.4933 E_bond = 3.2691 E_angle = 0.9772 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.4779 +E_coul = 27103.1237 E_long = -31750.3413 Press = -994.2523 +Volume = 10811.2935 SHAKE stats (type/ave/delta) on step 2065000 - 2 0.957 1.20506e-05 - 2 104.52 0.00112233 ----------------- Step 2065000 ----- CPU = 31127.0871 (sec) ---------------- -TotEng = -3322.6349 KinEng = 633.3223 Temp = 293.4620 -PotEng = -3955.9571 E_bond = 2.0255 E_angle = 3.3479 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.4680 -E_coul = 27027.8141 E_long = -31777.6127 Press = 1030.2044 -Volume = 10788.7768 + 2 0.957076 7.45035e-06 + 2 104.52 0.00063027 +---------------- Step 2065000 ----- CPU = 19612.3537 (sec) ---------------- +TotEng = -3185.9372 KinEng = 679.3030 Temp = 314.7681 +PotEng = -3865.2403 E_bond = 3.6925 E_angle = 3.9376 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.2010 +E_coul = 27096.1164 E_long = -31748.1879 Press = 1080.7288 +Volume = 11129.7454 SHAKE stats (type/ave/delta) on step 2070000 - 2 0.956998 6.50647e-06 - 2 104.52 0.000735275 ----------------- Step 2070000 ----- CPU = 31202.9211 (sec) ---------------- -TotEng = -3283.4729 KinEng = 666.9289 Temp = 309.0343 -PotEng = -3950.4017 E_bond = 0.3321 E_angle = 1.0984 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.0757 -E_coul = 27129.2929 E_long = -31777.2009 Press = -922.1834 -Volume = 10927.7421 + 2 0.957072 5.00024e-06 + 2 104.52 0.000470071 +---------------- Step 2070000 ----- CPU = 19660.9268 (sec) ---------------- +TotEng = -3274.1188 KinEng = 635.2706 Temp = 294.3648 +PotEng = -3909.3894 E_bond = 0.4512 E_angle = 4.1819 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.5995 +E_coul = 27127.2629 E_long = -31748.8849 Press = -721.7157 +Volume = 11163.5757 SHAKE stats (type/ave/delta) on step 2075000 - 2 0.957079 9.45486e-06 - 2 104.52 0.000712343 ----------------- Step 2075000 ----- CPU = 31276.3678 (sec) ---------------- -TotEng = -3335.8031 KinEng = 620.0767 Temp = 287.3244 -PotEng = -3955.8798 E_bond = 1.6312 E_angle = 0.4665 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.7964 -E_coul = 27022.3269 E_long = -31776.1009 Press = 1386.4847 -Volume = 10709.6378 + 2 0.957014 5.00103e-06 + 2 104.52 0.000455071 +---------------- Step 2075000 ----- CPU = 19709.1179 (sec) ---------------- +TotEng = -3300.3574 KinEng = 631.1050 Temp = 292.4346 +PotEng = -3931.4624 E_bond = 1.4156 E_angle = 4.1653 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2420 +E_coul = 27062.2815 E_long = -31749.5668 Press = -226.4093 +Volume = 11153.7046 SHAKE stats (type/ave/delta) on step 2080000 - 2 0.957008 5.82629e-06 - 2 104.52 0.000455393 ----------------- Step 2080000 ----- CPU = 31367.9316 (sec) ---------------- -TotEng = -3300.2175 KinEng = 630.3917 Temp = 292.1041 -PotEng = -3930.6092 E_bond = 2.4317 E_angle = 0.3107 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.5705 -E_coul = 27122.1398 E_long = -31778.0619 Press = -64.7120 -Volume = 10955.0846 + 2 0.956938 5.94824e-06 + 2 104.52 0.000577176 +---------------- Step 2080000 ----- CPU = 19757.5786 (sec) ---------------- +TotEng = -3308.9900 KinEng = 640.6522 Temp = 296.8585 +PotEng = -3949.6422 E_bond = 1.2110 E_angle = 3.1604 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.5492 +E_coul = 27097.0168 E_long = -31749.5797 Press = -1027.0672 +Volume = 10861.9059 SHAKE stats (type/ave/delta) on step 2085000 - 2 0.956957 1.13879e-05 - 2 104.52 0.00128105 ----------------- Step 2085000 ----- CPU = 31454.8607 (sec) ---------------- -TotEng = -3252.3757 KinEng = 628.9851 Temp = 291.4523 -PotEng = -3881.3608 E_bond = 1.2953 E_angle = 1.4481 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.6823 -E_coul = 27190.6335 E_long = -31775.4200 Press = -357.6341 -Volume = 11082.4459 + 2 0.957039 5.93167e-06 + 2 104.52 0.00059296 +---------------- Step 2085000 ----- CPU = 19805.8262 (sec) ---------------- +TotEng = -3315.3717 KinEng = 600.4642 Temp = 278.2366 +PotEng = -3915.8358 E_bond = 0.8680 E_angle = 3.4417 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5701 +E_coul = 27086.2704 E_long = -31746.9861 Press = -99.7561 +Volume = 11102.6770 SHAKE stats (type/ave/delta) on step 2090000 - 2 0.957051 6.09764e-06 - 2 104.52 0.000521 ----------------- Step 2090000 ----- CPU = 31533.0815 (sec) ---------------- -TotEng = -3394.7302 KinEng = 614.8282 Temp = 284.8924 -PotEng = -4009.5584 E_bond = 0.9482 E_angle = 1.5736 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.2952 -E_coul = 27056.9861 E_long = -31776.3615 Press = -1270.8644 -Volume = 10893.9050 + 2 0.957015 1.1761e-05 + 2 104.52 0.000904365 +---------------- Step 2090000 ----- CPU = 19853.9295 (sec) ---------------- +TotEng = -3310.4299 KinEng = 653.1801 Temp = 302.6635 +PotEng = -3963.6100 E_bond = 4.1008 E_angle = 1.3293 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 832.6969 +E_coul = 26948.5487 E_long = -31750.2857 Press = 1014.4048 +Volume = 10951.4377 SHAKE stats (type/ave/delta) on step 2095000 - 2 0.956978 6.92071e-06 - 2 104.52 0.000893769 ----------------- Step 2095000 ----- CPU = 31622.1655 (sec) ---------------- -TotEng = -3271.0707 KinEng = 638.3585 Temp = 295.7957 -PotEng = -3909.4293 E_bond = 1.2913 E_angle = 1.5051 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.4461 -E_coul = 27146.8383 E_long = -31776.5101 Press = -395.6730 -Volume = 11232.9630 + 2 0.957025 8.92623e-06 + 2 104.52 0.000763324 +---------------- Step 2095000 ----- CPU = 19902.0316 (sec) ---------------- +TotEng = -3250.0565 KinEng = 646.6673 Temp = 299.6457 +PotEng = -3896.7238 E_bond = 1.5581 E_angle = 1.3354 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.4046 +E_coul = 27118.9509 E_long = -31750.9728 Press = 298.6112 +Volume = 10764.4254 SHAKE stats (type/ave/delta) on step 2100000 - 2 0.956999 5.76602e-06 - 2 104.52 0.000583054 ----------------- Step 2100000 ----- CPU = 31704.4524 (sec) ---------------- -TotEng = -3270.4141 KinEng = 648.8097 Temp = 300.6384 -PotEng = -3919.2239 E_bond = 1.5429 E_angle = 1.2935 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3196 -E_coul = 27125.8729 E_long = -31777.2528 Press = 25.9946 -Volume = 10950.4848 + 2 0.956968 5.57451e-06 + 2 104.52 0.000507274 +---------------- Step 2100000 ----- CPU = 19951.1947 (sec) ---------------- +TotEng = -3355.0570 KinEng = 640.7288 Temp = 296.8940 +PotEng = -3995.7858 E_bond = 0.7320 E_angle = 2.1050 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.2359 +E_coul = 26980.6622 E_long = -31752.5210 Press = 479.2453 +Volume = 10787.3774 SHAKE stats (type/ave/delta) on step 2105000 - 2 0.956985 5.28117e-06 - 2 104.52 0.000360879 ----------------- Step 2105000 ----- CPU = 31778.4436 (sec) ---------------- -TotEng = -3207.0645 KinEng = 660.5995 Temp = 306.1015 -PotEng = -3867.6640 E_bond = 1.0479 E_angle = 2.2756 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.2878 -E_coul = 27201.9031 E_long = -31776.1784 Press = -560.1832 -Volume = 11236.9227 + 2 0.956992 7.19246e-06 + 2 104.52 0.000639865 +---------------- Step 2105000 ----- CPU = 20000.3256 (sec) ---------------- +TotEng = -3249.3159 KinEng = 662.1177 Temp = 306.8049 +PotEng = -3911.4336 E_bond = 0.6346 E_angle = 2.1401 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.8892 +E_coul = 27151.8938 E_long = -31749.9913 Press = -677.0694 +Volume = 10871.4889 SHAKE stats (type/ave/delta) on step 2110000 - 2 0.956974 9.99848e-06 - 2 104.52 0.000637843 ----------------- Step 2110000 ----- CPU = 31853.2777 (sec) ---------------- -TotEng = -3332.2103 KinEng = 624.4572 Temp = 289.3542 -PotEng = -3956.6675 E_bond = 1.9060 E_angle = 2.1196 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3544 -E_coul = 27074.1336 E_long = -31779.1811 Press = -161.9657 -Volume = 10855.6089 + 2 0.956979 8.04325e-06 + 2 104.52 0.000485947 +---------------- Step 2110000 ----- CPU = 20049.7255 (sec) ---------------- +TotEng = -3238.7346 KinEng = 677.8803 Temp = 314.1088 +PotEng = -3916.6149 E_bond = 0.9286 E_angle = 2.5507 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.8307 +E_coul = 27111.8039 E_long = -31750.7288 Press = -167.7388 +Volume = 10927.1757 SHAKE stats (type/ave/delta) on step 2115000 - 2 0.957046 4.90181e-06 - 2 104.52 0.000372273 ----------------- Step 2115000 ----- CPU = 31936.1269 (sec) ---------------- -TotEng = -3303.6343 KinEng = 637.1712 Temp = 295.2455 -PotEng = -3940.8055 E_bond = 1.3849 E_angle = 1.3866 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.5150 -E_coul = 27155.1267 E_long = -31777.2187 Press = -828.0359 -Volume = 10610.6430 + 2 0.957023 6.74505e-06 + 2 104.52 0.000397278 +---------------- Step 2115000 ----- CPU = 20098.2398 (sec) ---------------- +TotEng = -3296.6729 KinEng = 611.4535 Temp = 283.3287 +PotEng = -3908.1265 E_bond = 0.6814 E_angle = 4.4918 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.9944 +E_coul = 27051.1398 E_long = -31747.4339 Press = 222.1425 +Volume = 11497.5618 SHAKE stats (type/ave/delta) on step 2120000 - 2 0.957011 5.49169e-06 - 2 104.52 0.000441485 ----------------- Step 2120000 ----- CPU = 32019.1908 (sec) ---------------- -TotEng = -3271.2305 KinEng = 648.0378 Temp = 300.2807 -PotEng = -3919.2683 E_bond = 1.2945 E_angle = 3.1856 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.4958 -E_coul = 27131.9595 E_long = -31780.2038 Press = -186.1653 -Volume = 10922.9930 + 2 0.956992 6.48721e-06 + 2 104.52 0.000470883 +---------------- Step 2120000 ----- CPU = 20146.1253 (sec) ---------------- +TotEng = -3265.2454 KinEng = 657.6453 Temp = 304.7325 +PotEng = -3922.8907 E_bond = 0.0402 E_angle = 3.8920 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.2004 +E_coul = 27107.3416 E_long = -31749.3649 Press = -401.5862 +Volume = 10955.8349 SHAKE stats (type/ave/delta) on step 2125000 - 2 0.957018 1.15265e-05 - 2 104.52 0.000935346 ----------------- Step 2125000 ----- CPU = 32089.5659 (sec) ---------------- -TotEng = -3284.5751 KinEng = 643.5270 Temp = 298.1906 -PotEng = -3928.1021 E_bond = 0.5347 E_angle = 1.0032 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2456 -E_coul = 27134.2416 E_long = -31781.1273 Press = 76.2116 -Volume = 10749.3461 + 2 0.957007 9.83156e-06 + 2 104.52 0.00103234 +---------------- Step 2125000 ----- CPU = 20194.7640 (sec) ---------------- +TotEng = -3319.4131 KinEng = 629.6700 Temp = 291.7696 +PotEng = -3949.0831 E_bond = 1.2264 E_angle = 1.6573 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.6328 +E_coul = 27127.9330 E_long = -31751.5325 Press = -1816.1260 +Volume = 11160.3537 SHAKE stats (type/ave/delta) on step 2130000 - 2 0.957026 8.18401e-06 - 2 104.52 0.000888896 ----------------- Step 2130000 ----- CPU = 32152.1674 (sec) ---------------- -TotEng = -3261.2732 KinEng = 640.8153 Temp = 296.9340 -PotEng = -3902.0885 E_bond = 0.9914 E_angle = 2.1762 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.8630 -E_coul = 27145.6945 E_long = -31776.8137 Press = 94.5358 -Volume = 10854.7580 + 2 0.956985 5.68507e-06 + 2 104.52 0.000485991 +---------------- Step 2130000 ----- CPU = 20240.1562 (sec) ---------------- +TotEng = -3303.8522 KinEng = 640.6518 Temp = 296.8583 +PotEng = -3944.5040 E_bond = 0.0747 E_angle = 3.5374 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.7067 +E_coul = 27116.0473 E_long = -31749.8701 Press = -1289.5416 +Volume = 11143.5823 SHAKE stats (type/ave/delta) on step 2135000 - 2 0.957037 8.9906e-06 - 2 104.52 0.00105479 ----------------- Step 2135000 ----- CPU = 32230.4505 (sec) ---------------- -TotEng = -3276.0130 KinEng = 634.6399 Temp = 294.0725 -PotEng = -3910.6528 E_bond = 0.5180 E_angle = 1.3247 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.6800 -E_coul = 27125.4757 E_long = -31776.6512 Press = 475.2496 -Volume = 10795.0263 + 2 0.957003 4.59442e-06 + 2 104.52 0.000446306 +---------------- Step 2135000 ----- CPU = 20285.5667 (sec) ---------------- +TotEng = -3235.7460 KinEng = 668.2646 Temp = 309.6532 +PotEng = -3904.0106 E_bond = 0.8714 E_angle = 1.2754 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.7384 +E_coul = 27104.4313 E_long = -31743.3271 Press = -335.7353 +Volume = 11363.4134 SHAKE stats (type/ave/delta) on step 2140000 - 2 0.957022 5.14786e-06 - 2 104.52 0.000405586 ----------------- Step 2140000 ----- CPU = 32314.3979 (sec) ---------------- -TotEng = -3274.0475 KinEng = 636.4997 Temp = 294.9343 -PotEng = -3910.5471 E_bond = 1.6367 E_angle = 2.8513 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.3478 -E_coul = 27119.2781 E_long = -31780.6610 Press = 402.3186 -Volume = 10883.3197 + 2 0.956979 7.48563e-06 + 2 104.52 0.00054707 +---------------- Step 2140000 ----- CPU = 20331.1693 (sec) ---------------- +TotEng = -3329.8839 KinEng = 633.5215 Temp = 293.5543 +PotEng = -3963.4053 E_bond = 1.0639 E_angle = 0.4948 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.7491 +E_coul = 27079.7973 E_long = -31750.5104 Press = -707.6386 +Volume = 10995.5117 SHAKE stats (type/ave/delta) on step 2145000 - 2 0.956965 4.99119e-06 - 2 104.52 0.000488686 ----------------- Step 2145000 ----- CPU = 32385.7521 (sec) ---------------- -TotEng = -3340.7517 KinEng = 630.5728 Temp = 292.1880 -PotEng = -3971.3245 E_bond = 1.4692 E_angle = 0.8112 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.3468 -E_coul = 27080.6138 E_long = -31777.5655 Press = -417.0331 -Volume = 10701.2204 + 2 0.956986 1.47621e-05 + 2 104.52 0.00108846 +---------------- Step 2145000 ----- CPU = 20376.0280 (sec) ---------------- +TotEng = -3318.1541 KinEng = 647.7454 Temp = 300.1452 +PotEng = -3965.8994 E_bond = 0.3313 E_angle = 0.5889 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.8010 +E_coul = 27085.7609 E_long = -31752.3816 Press = -1143.6831 +Volume = 11029.0016 SHAKE stats (type/ave/delta) on step 2150000 - 2 0.957032 6.70237e-06 - 2 104.52 0.000489919 ----------------- Step 2150000 ----- CPU = 32463.7476 (sec) ---------------- -TotEng = -3234.4713 KinEng = 655.5003 Temp = 303.7386 -PotEng = -3889.9717 E_bond = 1.3093 E_angle = 1.4866 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.7542 -E_coul = 27118.0712 E_long = -31774.5929 Press = 485.7557 -Volume = 11086.1896 + 2 0.957022 4.49796e-06 + 2 104.52 0.000428102 +---------------- Step 2150000 ----- CPU = 20422.0677 (sec) ---------------- +TotEng = -3264.7506 KinEng = 645.7141 Temp = 299.2040 +PotEng = -3910.4647 E_bond = 0.9422 E_angle = 1.4230 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.1591 +E_coul = 27134.8416 E_long = -31749.8306 Press = 72.5162 +Volume = 10733.1026 SHAKE stats (type/ave/delta) on step 2155000 - 2 0.956927 5.69955e-06 - 2 104.52 0.000473373 ----------------- Step 2155000 ----- CPU = 32534.1428 (sec) ---------------- -TotEng = -3243.4361 KinEng = 634.7493 Temp = 294.1233 -PotEng = -3878.1854 E_bond = 0.6724 E_angle = 0.8458 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.5252 -E_coul = 27129.8143 E_long = -31777.0430 Press = 697.7441 -Volume = 11116.0371 + 2 0.956972 5.53598e-06 + 2 104.52 0.000426622 +---------------- Step 2155000 ----- CPU = 20472.1847 (sec) ---------------- +TotEng = -3310.4657 KinEng = 642.1353 Temp = 297.5457 +PotEng = -3952.6011 E_bond = 1.2302 E_angle = 1.4593 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.7038 +E_coul = 26994.0551 E_long = -31747.0495 Press = 1094.7665 +Volume = 10857.5946 SHAKE stats (type/ave/delta) on step 2160000 - 2 0.957004 6.21719e-06 - 2 104.52 0.000645323 ----------------- Step 2160000 ----- CPU = 32617.8949 (sec) ---------------- -TotEng = -3277.2260 KinEng = 649.6414 Temp = 301.0238 -PotEng = -3926.8675 E_bond = 2.1678 E_angle = 1.1472 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.6043 -E_coul = 27098.2698 E_long = -31779.0566 Press = -99.2181 -Volume = 11031.6618 + 2 0.957041 7.77914e-06 + 2 104.52 0.00065923 +---------------- Step 2160000 ----- CPU = 20520.7816 (sec) ---------------- +TotEng = -3198.9490 KinEng = 682.8693 Temp = 316.4206 +PotEng = -3881.8183 E_bond = 1.0867 E_angle = 1.8478 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.6718 +E_coul = 27140.8613 E_long = -31749.2859 Press = 660.2839 +Volume = 10868.3346 SHAKE stats (type/ave/delta) on step 2165000 - 2 0.957009 1.29401e-05 - 2 104.52 0.000749271 ----------------- Step 2165000 ----- CPU = 32692.3006 (sec) ---------------- -TotEng = -3345.4627 KinEng = 624.4984 Temp = 289.3733 -PotEng = -3969.9611 E_bond = 1.1747 E_angle = 1.5453 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.8280 -E_coul = 27062.0846 E_long = -31773.5937 Press = -399.6792 -Volume = 11060.3788 + 2 0.956998 5.06907e-06 + 2 104.52 0.000530322 +---------------- Step 2165000 ----- CPU = 20568.7310 (sec) ---------------- +TotEng = -3232.5697 KinEng = 698.2520 Temp = 323.5484 +PotEng = -3930.8217 E_bond = 1.2444 E_angle = 0.2792 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3217 +E_coul = 27090.8802 E_long = -31752.5472 Press = -92.0292 +Volume = 10875.7368 SHAKE stats (type/ave/delta) on step 2170000 - 2 0.957073 1.54e-05 - 2 104.52 0.00169333 ----------------- Step 2170000 ----- CPU = 32774.4697 (sec) ---------------- -TotEng = -3279.7149 KinEng = 655.2078 Temp = 303.6031 -PotEng = -3934.9228 E_bond = 2.2493 E_angle = 1.6746 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.5314 -E_coul = 27106.7789 E_long = -31777.1570 Press = -140.1636 -Volume = 10903.2510 + 2 0.956968 5.59794e-06 + 2 104.52 0.000561625 +---------------- Step 2170000 ----- CPU = 20617.6970 (sec) ---------------- +TotEng = -3350.1431 KinEng = 603.8812 Temp = 279.8199 +PotEng = -3954.0243 E_bond = 0.8691 E_angle = 1.3099 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.9612 +E_coul = 27038.0753 E_long = -31747.2398 Press = 358.1933 +Volume = 10825.8693 SHAKE stats (type/ave/delta) on step 2175000 - 2 0.957009 9.3384e-06 - 2 104.52 0.00092342 ----------------- Step 2175000 ----- CPU = 32863.1290 (sec) ---------------- -TotEng = -3270.1341 KinEng = 608.7535 Temp = 282.0776 -PotEng = -3878.8876 E_bond = 0.9955 E_angle = 2.3741 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.4557 -E_coul = 27204.8013 E_long = -31778.5141 Press = -263.6872 -Volume = 10817.5319 + 2 0.95696 9.042e-06 + 2 104.52 0.000555236 +---------------- Step 2175000 ----- CPU = 20665.8951 (sec) ---------------- +TotEng = -3277.8672 KinEng = 677.1844 Temp = 313.7864 +PotEng = -3955.0515 E_bond = 0.8752 E_angle = 1.1412 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.8477 +E_coul = 27013.5380 E_long = -31748.4536 Press = 1204.4454 +Volume = 10541.6384 SHAKE stats (type/ave/delta) on step 2180000 - 2 0.957015 5.42792e-06 - 2 104.52 0.000469342 ----------------- Step 2180000 ----- CPU = 32947.0943 (sec) ---------------- -TotEng = -3326.7524 KinEng = 642.0632 Temp = 297.5123 -PotEng = -3968.8156 E_bond = 0.8781 E_angle = 0.9300 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.4439 -E_coul = 27014.5610 E_long = -31777.6287 Press = 713.0420 -Volume = 11025.1134 + 2 0.95701 4.82091e-06 + 2 104.52 0.000448561 +---------------- Step 2180000 ----- CPU = 20714.3023 (sec) ---------------- +TotEng = -3241.8128 KinEng = 677.0518 Temp = 313.7249 +PotEng = -3918.8646 E_bond = 0.0674 E_angle = 2.1524 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9236 +E_coul = 27093.7541 E_long = -31749.7622 Press = 16.0341 +Volume = 11119.1692 SHAKE stats (type/ave/delta) on step 2185000 - 2 0.956985 7.70592e-06 - 2 104.52 0.000556735 ----------------- Step 2185000 ----- CPU = 33019.6139 (sec) ---------------- -TotEng = -3221.4174 KinEng = 660.3481 Temp = 305.9849 -PotEng = -3881.7655 E_bond = 0.6677 E_angle = 1.8945 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.3966 -E_coul = 27113.5522 E_long = -31776.2764 Press = 763.1904 -Volume = 11063.8973 + 2 0.957007 5.17087e-06 + 2 104.52 0.00043996 +---------------- Step 2185000 ----- CPU = 20761.5276 (sec) ---------------- +TotEng = -3245.9791 KinEng = 658.4399 Temp = 305.1008 +PotEng = -3904.4190 E_bond = 0.4374 E_angle = 0.7015 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1544 +E_coul = 27129.3150 E_long = -31751.0273 Press = -402.9106 +Volume = 11093.8371 SHAKE stats (type/ave/delta) on step 2190000 - 2 0.956975 9.1797e-06 - 2 104.52 0.00062515 ----------------- Step 2190000 ----- CPU = 33105.4940 (sec) ---------------- -TotEng = -3411.4738 KinEng = 582.8060 Temp = 270.0543 -PotEng = -3994.2797 E_bond = 0.7986 E_angle = 1.6453 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9807 -E_coul = 27049.7536 E_long = -31778.4580 Press = -949.8641 -Volume = 11074.7546 + 2 0.957025 7.75078e-06 + 2 104.52 0.000487734 +---------------- Step 2190000 ----- CPU = 20810.9083 (sec) ---------------- +TotEng = -3290.9850 KinEng = 656.5267 Temp = 304.2142 +PotEng = -3947.5118 E_bond = 1.7530 E_angle = 1.7738 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.5024 +E_coul = 27068.5072 E_long = -31753.0482 Press = -405.6302 +Volume = 10919.3948 SHAKE stats (type/ave/delta) on step 2195000 - 2 0.957084 1.04852e-05 - 2 104.52 0.000914003 ----------------- Step 2195000 ----- CPU = 33185.7987 (sec) ---------------- -TotEng = -3285.7214 KinEng = 665.9623 Temp = 308.5864 -PotEng = -3951.6837 E_bond = 2.3479 E_angle = 3.1097 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.1139 -E_coul = 27104.8304 E_long = -31777.0856 Press = -963.9540 -Volume = 11107.9973 + 2 0.957021 9.02522e-06 + 2 104.52 0.000665054 +---------------- Step 2195000 ----- CPU = 20859.2506 (sec) ---------------- +TotEng = -3270.8817 KinEng = 635.0591 Temp = 294.2668 +PotEng = -3905.9408 E_bond = 1.0870 E_angle = 2.2334 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.1360 +E_coul = 27107.8009 E_long = -31749.1981 Press = -45.5620 +Volume = 11202.5170 SHAKE stats (type/ave/delta) on step 2200000 - 2 0.957027 1.43963e-05 - 2 104.52 0.00102299 ----------------- Step 2200000 ----- CPU = 33257.9410 (sec) ---------------- -TotEng = -3181.7207 KinEng = 691.4395 Temp = 320.3917 -PotEng = -3873.1602 E_bond = 1.6850 E_angle = 2.6688 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.9117 -E_coul = 27188.5944 E_long = -31777.0201 Press = 114.4725 -Volume = 10990.1606 + 2 0.956949 6.50246e-06 + 2 104.52 0.000460879 +---------------- Step 2200000 ----- CPU = 20907.6819 (sec) ---------------- +TotEng = -3299.6870 KinEng = 617.3288 Temp = 286.0511 +PotEng = -3917.0159 E_bond = 0.2932 E_angle = 2.5559 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.4639 +E_coul = 27081.1548 E_long = -31749.4837 Press = 424.7526 +Volume = 10700.9069 SHAKE stats (type/ave/delta) on step 2205000 - 2 0.957033 8.65222e-06 - 2 104.52 0.000664366 ----------------- Step 2205000 ----- CPU = 33331.1215 (sec) ---------------- -TotEng = -3286.6627 KinEng = 646.9632 Temp = 299.7828 -PotEng = -3933.6259 E_bond = 2.1911 E_angle = 2.0302 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.9295 -E_coul = 27100.1617 E_long = -31780.9384 Press = 468.4217 -Volume = 10894.5594 + 2 0.957061 5.72889e-06 + 2 104.52 0.000501597 +---------------- Step 2205000 ----- CPU = 20956.7849 (sec) ---------------- +TotEng = -3289.2995 KinEng = 658.1421 Temp = 304.9628 +PotEng = -3947.4417 E_bond = 0.2943 E_angle = 2.4510 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.7337 +E_coul = 27052.2951 E_long = -31749.2158 Press = -246.1784 +Volume = 11034.5484 SHAKE stats (type/ave/delta) on step 2210000 - 2 0.957021 5.73946e-06 - 2 104.52 0.000405066 ----------------- Step 2210000 ----- CPU = 33418.3577 (sec) ---------------- -TotEng = -3333.0410 KinEng = 643.3112 Temp = 298.0906 -PotEng = -3976.3522 E_bond = 1.2453 E_angle = 2.3714 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7676 -E_coul = 27076.8304 E_long = -31780.5669 Press = -505.8151 -Volume = 11025.5367 + 2 0.956956 7.61713e-06 + 2 104.52 0.000878668 +---------------- Step 2210000 ----- CPU = 21005.0838 (sec) ---------------- +TotEng = -3276.8062 KinEng = 654.4797 Temp = 303.2657 +PotEng = -3931.2859 E_bond = 1.1229 E_angle = 2.8478 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7642 +E_coul = 27077.0708 E_long = -31747.0916 Press = -325.2708 +Volume = 11125.6999 SHAKE stats (type/ave/delta) on step 2215000 - 2 0.95696 5.23614e-06 - 2 104.52 0.000491172 ----------------- Step 2215000 ----- CPU = 33499.2209 (sec) ---------------- -TotEng = -3267.4542 KinEng = 643.7885 Temp = 298.3118 -PotEng = -3911.2427 E_bond = 0.4652 E_angle = 2.0422 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.7292 -E_coul = 27186.4557 E_long = -31775.9350 Press = -1065.1490 -Volume = 11026.1854 + 2 0.956996 6.14484e-06 + 2 104.52 0.000417666 +---------------- Step 2215000 ----- CPU = 21053.2023 (sec) ---------------- +TotEng = -3246.8440 KinEng = 671.9424 Temp = 311.3574 +PotEng = -3918.7865 E_bond = 0.3569 E_angle = 1.5332 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.6362 +E_coul = 27029.5243 E_long = -31746.8371 Press = 1308.2379 +Volume = 10879.5598 SHAKE stats (type/ave/delta) on step 2220000 - 2 0.956995 9.53931e-06 - 2 104.52 0.000673641 ----------------- Step 2220000 ----- CPU = 33572.7521 (sec) ---------------- -TotEng = -3285.2208 KinEng = 660.6595 Temp = 306.1293 -PotEng = -3945.8804 E_bond = 1.1237 E_angle = 1.7684 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7194 -E_coul = 27073.1961 E_long = -31776.6881 Press = -78.6095 -Volume = 11185.8398 + 2 0.956977 4.24535e-06 + 2 104.52 0.00032791 +---------------- Step 2220000 ----- CPU = 21102.4143 (sec) ---------------- +TotEng = -3330.8337 KinEng = 639.4614 Temp = 296.3067 +PotEng = -3970.2952 E_bond = 1.0811 E_angle = 2.8836 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3041 +E_coul = 27040.9828 E_long = -31751.5468 Press = -385.8755 +Volume = 11017.7383 SHAKE stats (type/ave/delta) on step 2225000 - 2 0.957053 9.41255e-06 - 2 104.52 0.00117074 ----------------- Step 2225000 ----- CPU = 33642.3068 (sec) ---------------- -TotEng = -3320.6009 KinEng = 675.3512 Temp = 312.9369 -PotEng = -3995.9522 E_bond = 0.2273 E_angle = 2.3781 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.6294 -E_coul = 26969.0414 E_long = -31776.2284 Press = 347.1639 -Volume = 11131.7433 + 2 0.956986 4.92448e-06 + 2 104.52 0.000435074 +---------------- Step 2225000 ----- CPU = 21151.7364 (sec) ---------------- +TotEng = -3343.8604 KinEng = 648.9081 Temp = 300.6840 +PotEng = -3992.7685 E_bond = 0.5479 E_angle = 1.8196 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.8646 +E_coul = 27059.0013 E_long = -31749.0019 Press = -1021.2603 +Volume = 10829.6627 SHAKE stats (type/ave/delta) on step 2230000 - 2 0.956964 6.67608e-06 - 2 104.52 0.000442886 ----------------- Step 2230000 ----- CPU = 33724.5316 (sec) ---------------- -TotEng = -3257.0787 KinEng = 649.8914 Temp = 301.1396 -PotEng = -3906.9701 E_bond = 0.8146 E_angle = 0.7935 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.6210 -E_coul = 27164.7055 E_long = -31779.9048 Press = -205.0744 -Volume = 10898.8423 + 2 0.957008 1.31506e-05 + 2 104.52 0.000709872 +---------------- Step 2230000 ----- CPU = 21200.8888 (sec) ---------------- +TotEng = -3255.0702 KinEng = 690.3929 Temp = 319.9068 +PotEng = -3945.4631 E_bond = 0.3874 E_angle = 0.6201 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.7614 +E_coul = 27086.9870 E_long = -31752.2190 Press = -413.1927 +Volume = 11074.3463 SHAKE stats (type/ave/delta) on step 2235000 - 2 0.956972 6.85725e-06 - 2 104.52 0.000573493 ----------------- Step 2235000 ----- CPU = 33801.6763 (sec) ---------------- -TotEng = -3323.0550 KinEng = 644.9687 Temp = 298.8586 -PotEng = -3968.0237 E_bond = 1.1862 E_angle = 1.0710 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5001 -E_coul = 27081.5870 E_long = -31776.3680 Press = -507.1984 -Volume = 10789.6059 + 2 0.957072 1.29491e-05 + 2 104.52 0.000884765 +---------------- Step 2235000 ----- CPU = 21249.0871 (sec) ---------------- +TotEng = -3261.9746 KinEng = 687.9286 Temp = 318.7649 +PotEng = -3949.9031 E_bond = 0.4085 E_angle = 2.6425 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.4348 +E_coul = 27029.0583 E_long = -31746.4472 Press = 481.2959 +Volume = 10877.7146 SHAKE stats (type/ave/delta) on step 2240000 - 2 0.957039 1.16894e-05 - 2 104.52 0.000896972 ----------------- Step 2240000 ----- CPU = 33887.4298 (sec) ---------------- -TotEng = -3330.6979 KinEng = 611.3900 Temp = 283.2993 -PotEng = -3942.0879 E_bond = 2.3101 E_angle = 0.9070 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.2627 -E_coul = 27061.9962 E_long = -31779.5640 Press = 677.3815 -Volume = 10865.8381 + 2 0.957029 7.25499e-06 + 2 104.52 0.000604548 +---------------- Step 2240000 ----- CPU = 21298.0616 (sec) ---------------- +TotEng = -3270.6216 KinEng = 633.6692 Temp = 293.6228 +PotEng = -3904.2908 E_bond = 0.9059 E_angle = 3.1780 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0809 +E_coul = 27083.2663 E_long = -31747.7220 Press = 799.9147 +Volume = 10844.8051 SHAKE stats (type/ave/delta) on step 2245000 - 2 0.956989 5.19074e-06 - 2 104.52 0.000418563 ----------------- Step 2245000 ----- CPU = 33962.4960 (sec) ---------------- -TotEng = -3383.5769 KinEng = 599.2109 Temp = 277.6558 -PotEng = -3982.7877 E_bond = 2.2903 E_angle = 0.2470 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 832.8293 -E_coul = 26959.2036 E_long = -31777.3580 Press = 1977.9944 -Volume = 10731.3749 + 2 0.957025 1.06029e-05 + 2 104.52 0.00113009 +---------------- Step 2245000 ----- CPU = 21346.4447 (sec) ---------------- +TotEng = -3249.7690 KinEng = 665.2636 Temp = 308.2626 +PotEng = -3915.0326 E_bond = 0.4809 E_angle = 1.3486 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3449 +E_coul = 27060.9404 E_long = -31748.1474 Press = 611.7114 +Volume = 11047.0175 SHAKE stats (type/ave/delta) on step 2250000 - 2 0.956974 7.59065e-06 - 2 104.52 0.000455247 ----------------- Step 2250000 ----- CPU = 34041.8383 (sec) ---------------- -TotEng = -3315.3979 KinEng = 653.2002 Temp = 302.6729 -PotEng = -3968.5981 E_bond = 1.3282 E_angle = 1.3477 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.7327 -E_coul = 27078.0683 E_long = -31780.0750 Press = -106.8215 -Volume = 10807.5327 + 2 0.957049 6.54436e-06 + 2 104.52 0.000501138 +---------------- Step 2250000 ----- CPU = 21395.7594 (sec) ---------------- +TotEng = -3283.6262 KinEng = 654.0990 Temp = 303.0893 +PotEng = -3937.7252 E_bond = 0.2009 E_angle = 3.5014 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.4653 +E_coul = 27072.1381 E_long = -31749.0309 Press = 575.1226 +Volume = 10530.9106 SHAKE stats (type/ave/delta) on step 2255000 - 2 0.956989 1.20708e-05 - 2 104.52 0.00126048 ----------------- Step 2255000 ----- CPU = 34122.8863 (sec) ---------------- -TotEng = -3307.0688 KinEng = 645.9521 Temp = 299.3143 -PotEng = -3953.0210 E_bond = 1.2285 E_angle = 2.2415 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.3765 -E_coul = 27034.7179 E_long = -31777.5853 Press = 676.1874 -Volume = 10943.3427 + 2 0.957024 1.76029e-05 + 2 104.52 0.00119322 +---------------- Step 2255000 ----- CPU = 21442.5519 (sec) ---------------- +TotEng = -3261.7187 KinEng = 662.3022 Temp = 306.8904 +PotEng = -3924.0209 E_bond = 1.1273 E_angle = 2.7053 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.3431 +E_coul = 27079.2625 E_long = -31752.4591 Press = 15.0344 +Volume = 10989.0512 SHAKE stats (type/ave/delta) on step 2260000 - 2 0.957013 7.66092e-06 - 2 104.52 0.000641009 ----------------- Step 2260000 ----- CPU = 34191.6503 (sec) ---------------- -TotEng = -3320.9468 KinEng = 652.2009 Temp = 302.2098 -PotEng = -3973.1477 E_bond = 0.0747 E_angle = 3.1896 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.3258 -E_coul = 27072.9519 E_long = -31781.6897 Press = -558.5178 -Volume = 11055.0310 + 2 0.957034 7.99974e-06 + 2 104.52 0.000816583 +---------------- Step 2260000 ----- CPU = 21488.3141 (sec) ---------------- +TotEng = -3308.6191 KinEng = 644.9198 Temp = 298.8360 +PotEng = -3953.5389 E_bond = 0.6704 E_angle = 1.6415 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.9923 +E_coul = 27060.6885 E_long = -31749.5317 Press = -498.1059 +Volume = 11229.4396 SHAKE stats (type/ave/delta) on step 2265000 - 2 0.957026 6.56333e-06 - 2 104.52 0.000541249 ----------------- Step 2265000 ----- CPU = 34251.6681 (sec) ---------------- -TotEng = -3285.6508 KinEng = 622.7290 Temp = 288.5534 -PotEng = -3908.3799 E_bond = 1.3978 E_angle = 1.7023 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.1908 -E_coul = 27157.6618 E_long = -31776.3326 Press = -340.8245 -Volume = 10880.0976 + 2 0.956973 9.34484e-06 + 2 104.52 0.000890248 +---------------- Step 2265000 ----- CPU = 21533.1687 (sec) ---------------- +TotEng = -3310.9961 KinEng = 622.2906 Temp = 288.3503 +PotEng = -3933.2867 E_bond = 0.8036 E_angle = 3.1817 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.9034 +E_coul = 27126.9563 E_long = -31752.1317 Press = -960.6389 +Volume = 10962.8942 SHAKE stats (type/ave/delta) on step 2270000 - 2 0.957004 7.50102e-06 - 2 104.52 0.000515396 ----------------- Step 2270000 ----- CPU = 34314.6857 (sec) ---------------- -TotEng = -3239.5495 KinEng = 701.4401 Temp = 325.0257 -PotEng = -3940.9896 E_bond = 2.2098 E_angle = 3.2113 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9396 -E_coul = 27092.0650 E_long = -31777.4152 Press = -53.0893 -Volume = 10891.3080 + 2 0.95703 9.05621e-06 + 2 104.52 0.000662743 +---------------- Step 2270000 ----- CPU = 21578.2034 (sec) ---------------- +TotEng = -3330.1531 KinEng = 628.9695 Temp = 291.4451 +PotEng = -3959.1226 E_bond = 0.6081 E_angle = 2.9871 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.9239 +E_coul = 27021.3028 E_long = -31747.9445 Press = 428.9566 +Volume = 10773.2136 SHAKE stats (type/ave/delta) on step 2275000 - 2 0.956997 9.48066e-06 - 2 104.52 0.000569524 ----------------- Step 2275000 ----- CPU = 34394.6625 (sec) ---------------- -TotEng = -3307.5762 KinEng = 656.8612 Temp = 304.3692 -PotEng = -3964.4374 E_bond = 0.2934 E_angle = 0.6307 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.0534 -E_coul = 27009.1652 E_long = -31776.5801 Press = 788.3588 -Volume = 11124.3481 + 2 0.957008 1.3486e-05 + 2 104.52 0.001247 +---------------- Step 2275000 ----- CPU = 21623.9735 (sec) ---------------- +TotEng = -3292.6465 KinEng = 652.3471 Temp = 302.2775 +PotEng = -3944.9937 E_bond = 1.2562 E_angle = 2.5471 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.7628 +E_coul = 27084.0750 E_long = -31751.6347 Press = -412.9969 +Volume = 10863.5925 SHAKE stats (type/ave/delta) on step 2280000 - 2 0.956989 7.19024e-06 - 2 104.52 0.000525743 ----------------- Step 2280000 ----- CPU = 34459.8465 (sec) ---------------- -TotEng = -3315.0571 KinEng = 620.3322 Temp = 287.4428 -PotEng = -3935.3893 E_bond = 1.9469 E_angle = 1.8500 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.8032 -E_coul = 27120.2377 E_long = -31777.2272 Press = -676.8323 -Volume = 10999.8801 + 2 0.957023 1.2251e-05 + 2 104.52 0.00114746 +---------------- Step 2280000 ----- CPU = 21673.3225 (sec) ---------------- +TotEng = -3272.9657 KinEng = 616.8711 Temp = 285.8391 +PotEng = -3889.8369 E_bond = 1.4109 E_angle = 1.9277 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2239 +E_coul = 27089.8872 E_long = -31749.2866 Press = 1039.2696 +Volume = 10934.0866 SHAKE stats (type/ave/delta) on step 2285000 - 2 0.957019 7.56858e-06 - 2 104.52 0.00053545 ----------------- Step 2285000 ----- CPU = 34525.7909 (sec) ---------------- -TotEng = -3296.4464 KinEng = 633.8594 Temp = 293.7109 -PotEng = -3930.3058 E_bond = 0.4194 E_angle = 2.2885 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.4410 -E_coul = 27116.9315 E_long = -31779.3863 Press = -8.1824 -Volume = 10970.4901 + 2 0.956998 9.35463e-06 + 2 104.52 0.000778887 +---------------- Step 2285000 ----- CPU = 21721.5342 (sec) ---------------- +TotEng = -3322.1169 KinEng = 627.7848 Temp = 290.8961 +PotEng = -3949.9016 E_bond = 0.6848 E_angle = 1.1051 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.5039 +E_coul = 27049.0555 E_long = -31750.2511 Press = -103.1288 +Volume = 11049.5124 SHAKE stats (type/ave/delta) on step 2290000 - 2 0.956987 8.5278e-06 - 2 104.52 0.00068722 ----------------- Step 2290000 ----- CPU = 34615.0165 (sec) ---------------- -TotEng = -3377.7851 KinEng = 625.4347 Temp = 289.8071 -PotEng = -4003.2198 E_bond = 0.8983 E_angle = 2.0971 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9950 -E_coul = 27036.1707 E_long = -31777.3809 Press = -804.7151 -Volume = 10981.7401 + 2 0.957014 1.49044e-05 + 2 104.52 0.00159849 +---------------- Step 2290000 ----- CPU = 21769.8172 (sec) ---------------- +TotEng = -3224.4940 KinEng = 676.3753 Temp = 313.4115 +PotEng = -3900.8693 E_bond = 0.6845 E_angle = 1.0619 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.7816 +E_coul = 27145.3785 E_long = -31749.7758 Press = -365.1926 +Volume = 10877.2844 SHAKE stats (type/ave/delta) on step 2295000 - 2 0.956972 5.15086e-06 - 2 104.52 0.000410184 ----------------- Step 2295000 ----- CPU = 34684.1291 (sec) ---------------- -TotEng = -3300.4337 KinEng = 653.7118 Temp = 302.9099 -PotEng = -3954.1454 E_bond = 1.2249 E_angle = 1.2496 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.6930 -E_coul = 27025.5186 E_long = -31777.8316 Press = 1195.3547 -Volume = 10849.9528 + 2 0.956967 7.95413e-06 + 2 104.52 0.00065781 +---------------- Step 2295000 ----- CPU = 21817.9791 (sec) ---------------- +TotEng = -3276.4496 KinEng = 666.9166 Temp = 309.0286 +PotEng = -3943.3662 E_bond = 0.9031 E_angle = 3.0767 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.7005 +E_coul = 27042.6211 E_long = -31750.6675 Press = -60.3773 +Volume = 11224.5919 SHAKE stats (type/ave/delta) on step 2300000 - 2 0.957006 4.66651e-06 - 2 104.52 0.000475607 ----------------- Step 2300000 ----- CPU = 34747.6802 (sec) ---------------- -TotEng = -3204.8268 KinEng = 653.7181 Temp = 302.9128 -PotEng = -3858.5449 E_bond = 1.6169 E_angle = 3.3918 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 644.2524 -E_coul = 27269.5955 E_long = -31777.4015 Press = -1350.4890 -Volume = 10977.6516 + 2 0.957012 6.62285e-06 + 2 104.52 0.000403593 +---------------- Step 2300000 ----- CPU = 21866.5837 (sec) ---------------- +TotEng = -3288.0702 KinEng = 655.1902 Temp = 303.5949 +PotEng = -3943.2603 E_bond = 0.5104 E_angle = 0.6626 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.1550 +E_coul = 27048.2836 E_long = -31749.8719 Press = -100.4661 +Volume = 11235.6532 SHAKE stats (type/ave/delta) on step 2305000 - 2 0.956932 8.7453e-06 - 2 104.52 0.000827773 ----------------- Step 2305000 ----- CPU = 34809.9949 (sec) ---------------- -TotEng = -3269.0538 KinEng = 651.7976 Temp = 302.0229 -PotEng = -3920.8515 E_bond = 1.3592 E_angle = 1.0645 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.8506 -E_coul = 27121.2867 E_long = -31780.4125 Press = 291.3329 -Volume = 10777.1955 + 2 0.957076 1.38959e-05 + 2 104.52 0.00104026 +---------------- Step 2305000 ----- CPU = 21914.7036 (sec) ---------------- +TotEng = -3294.7395 KinEng = 614.6107 Temp = 284.7916 +PotEng = -3909.3502 E_bond = 0.2151 E_angle = 0.4565 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 676.5182 +E_coul = 27163.0846 E_long = -31749.6247 Press = -1196.8302 +Volume = 11084.7284 SHAKE stats (type/ave/delta) on step 2310000 - 2 0.956968 1.81647e-05 - 2 104.52 0.00228686 ----------------- Step 2310000 ----- CPU = 34891.5528 (sec) ---------------- -TotEng = -3285.7209 KinEng = 651.5801 Temp = 301.9221 -PotEng = -3937.3009 E_bond = 0.5440 E_angle = 2.0081 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9577 -E_coul = 27116.0829 E_long = -31779.8936 Press = -219.2406 -Volume = 10885.5113 + 2 0.957046 1.58593e-05 + 2 104.52 0.000704905 +---------------- Step 2310000 ----- CPU = 21962.7821 (sec) ---------------- +TotEng = -3301.1375 KinEng = 664.9749 Temp = 308.1289 +PotEng = -3966.1125 E_bond = 0.8216 E_angle = 2.1526 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.5781 +E_coul = 27070.6264 E_long = -31752.2911 Press = -1022.3121 +Volume = 11150.9367 SHAKE stats (type/ave/delta) on step 2315000 - 2 0.956993 6.03e-06 - 2 104.52 0.000694694 ----------------- Step 2315000 ----- CPU = 34962.9995 (sec) ---------------- -TotEng = -3302.5025 KinEng = 665.6279 Temp = 308.4315 -PotEng = -3968.1304 E_bond = 0.7317 E_angle = 1.0330 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.1260 -E_coul = 27016.4390 E_long = -31780.4601 Press = 838.9901 -Volume = 10867.0803 + 2 0.956989 5.4331e-06 + 2 104.52 0.000387576 +---------------- Step 2315000 ----- CPU = 22011.3698 (sec) ---------------- +TotEng = -3326.9520 KinEng = 653.5806 Temp = 302.8491 +PotEng = -3980.5326 E_bond = 0.7985 E_angle = 1.9812 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.8137 +E_coul = 27022.7398 E_long = -31750.8658 Press = -172.3448 +Volume = 10877.9995 SHAKE stats (type/ave/delta) on step 2320000 - 2 0.95699 4.40818e-06 - 2 104.52 0.000405518 ----------------- Step 2320000 ----- CPU = 35047.7099 (sec) ---------------- -TotEng = -3300.1448 KinEng = 640.2333 Temp = 296.6644 -PotEng = -3940.3782 E_bond = 1.4682 E_angle = 0.6269 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.5351 -E_coul = 27122.3674 E_long = -31779.3758 Press = -794.3290 -Volume = 11022.3830 + 2 0.956985 1.22184e-05 + 2 104.52 0.000785871 +---------------- Step 2320000 ----- CPU = 22059.6803 (sec) ---------------- +TotEng = -3307.8678 KinEng = 662.0607 Temp = 306.7785 +PotEng = -3969.9285 E_bond = 0.6173 E_angle = 2.2590 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.9882 +E_coul = 27005.6140 E_long = -31751.4071 Press = 1073.4311 +Volume = 10727.1128 SHAKE stats (type/ave/delta) on step 2325000 - 2 0.957032 1.2306e-05 - 2 104.52 0.00102501 ----------------- Step 2325000 ----- CPU = 35123.9378 (sec) ---------------- -TotEng = -3293.3401 KinEng = 643.2503 Temp = 298.0624 -PotEng = -3936.5905 E_bond = 1.0158 E_angle = 1.1518 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.2671 -E_coul = 27146.9184 E_long = -31781.9436 Press = -618.3214 -Volume = 10917.9117 + 2 0.956971 6.11614e-06 + 2 104.52 0.000393295 +---------------- Step 2325000 ----- CPU = 22108.1711 (sec) ---------------- +TotEng = -3290.1110 KinEng = 626.5065 Temp = 290.3038 +PotEng = -3916.6176 E_bond = 1.5794 E_angle = 2.7724 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.6090 +E_coul = 27072.8326 E_long = -31750.4110 Press = 970.3803 +Volume = 10755.5907 SHAKE stats (type/ave/delta) on step 2330000 - 2 0.956995 5.02324e-06 - 2 104.52 0.000432471 ----------------- Step 2330000 ----- CPU = 35188.9869 (sec) ---------------- -TotEng = -3319.8081 KinEng = 638.7021 Temp = 295.9549 -PotEng = -3958.5102 E_bond = 0.0093 E_angle = 1.3794 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.3272 -E_coul = 27076.9386 E_long = -31778.1647 Press = -318.0650 -Volume = 10883.1313 + 2 0.956945 8.01595e-06 + 2 104.52 0.000628956 +---------------- Step 2330000 ----- CPU = 22156.3988 (sec) ---------------- +TotEng = -3278.4137 KinEng = 671.1378 Temp = 310.9845 +PotEng = -3949.5514 E_bond = 0.3874 E_angle = 3.4577 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.9373 +E_coul = 27077.4321 E_long = -31749.7659 Press = 210.8414 +Volume = 10757.1809 SHAKE stats (type/ave/delta) on step 2335000 - 2 0.95704 5.56065e-06 - 2 104.52 0.000384452 ----------------- Step 2335000 ----- CPU = 35261.0180 (sec) ---------------- -TotEng = -3330.7279 KinEng = 631.4859 Temp = 292.6111 -PotEng = -3962.2138 E_bond = 1.3100 E_angle = 1.6944 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 669.7952 -E_coul = 27144.9913 E_long = -31780.0046 Press = -1763.5745 -Volume = 11065.0013 + 2 0.957017 9.22393e-06 + 2 104.52 0.000987536 +---------------- Step 2335000 ----- CPU = 22204.6895 (sec) ---------------- +TotEng = -3274.0332 KinEng = 647.5252 Temp = 300.0432 +PotEng = -3921.5584 E_bond = 2.5374 E_angle = 2.0308 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.1464 +E_coul = 27084.0510 E_long = -31749.3239 Press = -308.9288 +Volume = 11034.4656 SHAKE stats (type/ave/delta) on step 2340000 - 2 0.95704 4.88237e-06 - 2 104.52 0.000389329 ----------------- Step 2340000 ----- CPU = 35340.5339 (sec) ---------------- -TotEng = -3289.5178 KinEng = 635.7585 Temp = 294.5909 -PotEng = -3925.2763 E_bond = 0.4016 E_angle = 1.7114 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8602 -E_coul = 27122.5643 E_long = -31777.8138 Press = -539.2304 -Volume = 11142.1992 + 2 0.957054 5.51876e-06 + 2 104.52 0.000518674 +---------------- Step 2340000 ----- CPU = 22251.9965 (sec) ---------------- +TotEng = -3354.8462 KinEng = 640.8249 Temp = 296.9385 +PotEng = -3995.6711 E_bond = 0.2377 E_angle = 1.7770 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.7094 +E_coul = 26979.3791 E_long = -31749.7742 Press = 328.1134 +Volume = 10935.6076 SHAKE stats (type/ave/delta) on step 2345000 - 2 0.956992 6.33445e-06 - 2 104.52 0.00061359 ----------------- Step 2345000 ----- CPU = 35410.4517 (sec) ---------------- -TotEng = -3308.6207 KinEng = 646.1498 Temp = 299.4059 -PotEng = -3954.7704 E_bond = 1.4695 E_angle = 0.6258 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.7792 -E_coul = 27012.4592 E_long = -31776.1041 Press = 870.4071 -Volume = 10994.9388 + 2 0.957043 8.6266e-06 + 2 104.52 0.000832706 +---------------- Step 2345000 ----- CPU = 22299.3675 (sec) ---------------- +TotEng = -3288.0436 KinEng = 637.8744 Temp = 295.5713 +PotEng = -3925.9180 E_bond = 0.3780 E_angle = 1.8505 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.0345 +E_coul = 27064.9599 E_long = -31752.1409 Press = 706.6197 +Volume = 10858.6183 SHAKE stats (type/ave/delta) on step 2350000 - 2 0.957038 1.1348e-05 - 2 104.52 0.000638293 ----------------- Step 2350000 ----- CPU = 35494.3088 (sec) ---------------- -TotEng = -3270.1427 KinEng = 678.1682 Temp = 314.2422 -PotEng = -3948.3108 E_bond = 0.9717 E_angle = 3.4564 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.2881 -E_coul = 27077.0167 E_long = -31779.0436 Press = -303.3722 -Volume = 11165.8886 + 2 0.957022 8.30878e-06 + 2 104.52 0.000528334 +---------------- Step 2350000 ----- CPU = 22347.2281 (sec) ---------------- +TotEng = -3264.9854 KinEng = 662.9225 Temp = 307.1779 +PotEng = -3927.9079 E_bond = 1.7998 E_angle = 1.0355 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.8637 +E_coul = 27101.6329 E_long = -31749.2398 Press = 91.6337 +Volume = 10746.2150 SHAKE stats (type/ave/delta) on step 2355000 - 2 0.957007 7.65815e-06 - 2 104.52 0.000563149 ----------------- Step 2355000 ----- CPU = 35565.6605 (sec) ---------------- -TotEng = -3370.0612 KinEng = 593.5560 Temp = 275.0355 -PotEng = -3963.6172 E_bond = 1.4599 E_angle = 1.9889 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.6316 -E_coul = 27041.8167 E_long = -31776.5143 Press = -133.5317 -Volume = 11010.5343 + 2 0.957014 6.75011e-06 + 2 104.52 0.000449236 +---------------- Step 2355000 ----- CPU = 22395.9338 (sec) ---------------- +TotEng = -3280.3785 KinEng = 684.4233 Temp = 317.1406 +PotEng = -3964.8018 E_bond = 0.5225 E_angle = 0.6336 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.1348 +E_coul = 27052.8329 E_long = -31750.9256 Press = -56.1047 +Volume = 10839.9048 SHAKE stats (type/ave/delta) on step 2360000 - 2 0.957029 5.87252e-06 - 2 104.52 0.000499142 ----------------- Step 2360000 ----- CPU = 35649.4814 (sec) ---------------- -TotEng = -3376.7038 KinEng = 597.0600 Temp = 276.6592 -PotEng = -3973.7637 E_bond = 1.2275 E_angle = 1.9048 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.3442 -E_coul = 27090.8928 E_long = -31780.1331 Press = -713.8568 -Volume = 10830.3184 + 2 0.957053 4.62359e-06 + 2 104.52 0.000415855 +---------------- Step 2360000 ----- CPU = 22445.6945 (sec) ---------------- +TotEng = -3297.7462 KinEng = 636.2459 Temp = 294.8167 +PotEng = -3933.9921 E_bond = 0.9341 E_angle = 0.4095 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.1242 +E_coul = 27064.4852 E_long = -31749.9453 Press = 189.0864 +Volume = 10898.9556 SHAKE stats (type/ave/delta) on step 2365000 - 2 0.956995 4.83071e-06 - 2 104.52 0.000389455 ----------------- Step 2365000 ----- CPU = 35720.2823 (sec) ---------------- -TotEng = -3332.5672 KinEng = 631.0779 Temp = 292.4220 -PotEng = -3963.6451 E_bond = 3.1420 E_angle = 1.4688 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.9474 -E_coul = 27020.6870 E_long = -31778.8903 Press = 511.4035 -Volume = 10939.4641 + 2 0.957045 4.93353e-06 + 2 104.52 0.000454876 +---------------- Step 2365000 ----- CPU = 22494.6514 (sec) ---------------- +TotEng = -3380.9102 KinEng = 626.2392 Temp = 290.1800 +PotEng = -4007.1495 E_bond = 0.7184 E_angle = 1.7619 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.9444 +E_coul = 26919.9761 E_long = -31748.5502 Press = 1226.0160 +Volume = 10824.4859 SHAKE stats (type/ave/delta) on step 2370000 - 2 0.957022 4.54858e-06 - 2 104.52 0.000389729 ----------------- Step 2370000 ----- CPU = 35803.2739 (sec) ---------------- -TotEng = -3272.6438 KinEng = 644.3111 Temp = 298.5539 -PotEng = -3916.9549 E_bond = 0.6997 E_angle = 2.1515 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9643 -E_coul = 27122.1255 E_long = -31776.8959 Press = -96.3672 -Volume = 11013.7852 + 2 0.956991 8.86343e-06 + 2 104.52 0.000555219 +---------------- Step 2370000 ----- CPU = 22543.2637 (sec) ---------------- +TotEng = -3312.6861 KinEng = 679.9614 Temp = 315.0731 +PotEng = -3992.6475 E_bond = 0.7010 E_angle = 2.5269 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.9619 +E_coul = 26990.8017 E_long = -31749.6390 Press = -122.4562 +Volume = 10985.8275 SHAKE stats (type/ave/delta) on step 2375000 - 2 0.95703 4.31436e-06 - 2 104.52 0.000372687 ----------------- Step 2375000 ----- CPU = 35875.6002 (sec) ---------------- -TotEng = -3305.9290 KinEng = 624.5988 Temp = 289.4198 -PotEng = -3930.5278 E_bond = 1.2498 E_angle = 1.8400 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.3798 -E_coul = 27071.9467 E_long = -31778.9441 Press = 1154.0925 -Volume = 10696.8501 + 2 0.957002 8.92326e-06 + 2 104.52 0.000605333 +---------------- Step 2375000 ----- CPU = 22591.9469 (sec) ---------------- +TotEng = -3308.7274 KinEng = 650.6720 Temp = 301.5014 +PotEng = -3959.3994 E_bond = 1.6787 E_angle = 0.5555 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.0968 +E_coul = 27082.5411 E_long = -31750.2714 Press = -1241.2993 +Volume = 11272.1438 SHAKE stats (type/ave/delta) on step 2380000 - 2 0.957057 5.51543e-06 - 2 104.52 0.000403583 ----------------- Step 2380000 ----- CPU = 35961.3725 (sec) ---------------- -TotEng = -3282.3391 KinEng = 660.0349 Temp = 305.8398 -PotEng = -3942.3740 E_bond = 0.6556 E_angle = 2.7611 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.5256 -E_coul = 27088.7822 E_long = -31774.0986 Press = 124.2479 -Volume = 10788.9707 + 2 0.957073 8.94709e-06 + 2 104.52 0.000894749 +---------------- Step 2380000 ----- CPU = 22637.8632 (sec) ---------------- +TotEng = -3292.7829 KinEng = 665.0050 Temp = 308.1428 +PotEng = -3957.7879 E_bond = 0.6319 E_angle = 1.4076 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.7779 +E_coul = 27063.3492 E_long = -31749.9544 Press = -621.1908 +Volume = 11068.2992 SHAKE stats (type/ave/delta) on step 2385000 - 2 0.957043 6.88189e-06 - 2 104.52 0.000461099 ----------------- Step 2385000 ----- CPU = 36034.8877 (sec) ---------------- -TotEng = -3270.1143 KinEng = 668.8125 Temp = 309.9071 -PotEng = -3938.9268 E_bond = 0.3291 E_angle = 1.3470 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9965 -E_coul = 27101.2976 E_long = -31777.8970 Press = -223.3593 -Volume = 11065.4332 + 2 0.956988 4.33623e-06 + 2 104.52 0.000397163 +---------------- Step 2385000 ----- CPU = 22683.1455 (sec) ---------------- +TotEng = -3323.2581 KinEng = 639.5980 Temp = 296.3700 +PotEng = -3962.8561 E_bond = 0.3195 E_angle = 0.7349 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.3681 +E_coul = 27034.5383 E_long = -31749.8169 Press = 492.1591 +Volume = 10726.6757 SHAKE stats (type/ave/delta) on step 2390000 - 2 0.957027 7.19747e-06 - 2 104.52 0.000910754 ----------------- Step 2390000 ----- CPU = 36118.7707 (sec) ---------------- -TotEng = -3307.4028 KinEng = 673.6291 Temp = 312.1390 -PotEng = -3981.0319 E_bond = 0.2165 E_angle = 2.4455 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.1670 -E_coul = 27029.1100 E_long = -31775.9709 Press = -84.6797 -Volume = 11049.6675 + 2 0.957023 5.16435e-06 + 2 104.52 0.000363741 +---------------- Step 2390000 ----- CPU = 22728.0668 (sec) ---------------- +TotEng = -3290.0734 KinEng = 636.2236 Temp = 294.8064 +PotEng = -3926.2970 E_bond = 0.5602 E_angle = 0.7283 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.2075 +E_coul = 27098.9968 E_long = -31747.7898 Press = -292.1767 +Volume = 10942.2337 SHAKE stats (type/ave/delta) on step 2395000 - 2 0.956979 8.34215e-06 - 2 104.52 0.000499925 ----------------- Step 2395000 ----- CPU = 36197.2907 (sec) ---------------- -TotEng = -3302.2754 KinEng = 633.9806 Temp = 293.7671 -PotEng = -3936.2560 E_bond = 1.5330 E_angle = 3.3725 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2665 -E_coul = 27098.3909 E_long = -31777.8189 Press = -98.1469 -Volume = 10954.7493 + 2 0.957026 7.72182e-06 + 2 104.52 0.00076305 +---------------- Step 2395000 ----- CPU = 22773.6534 (sec) ---------------- +TotEng = -3335.8984 KinEng = 617.3518 Temp = 286.0618 +PotEng = -3953.2501 E_bond = 0.2595 E_angle = 0.7678 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.1853 +E_coul = 27066.3494 E_long = -31752.8122 Press = -376.6781 +Volume = 10969.1022 SHAKE stats (type/ave/delta) on step 2400000 - 2 0.957028 5.44254e-06 - 2 104.52 0.000433177 ----------------- Step 2400000 ----- CPU = 36273.6175 (sec) ---------------- -TotEng = -3296.0382 KinEng = 670.0843 Temp = 310.4964 -PotEng = -3966.1225 E_bond = 1.3897 E_angle = 4.1827 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.9212 -E_coul = 27083.5428 E_long = -31778.1589 Press = -789.8663 -Volume = 11054.5145 + 2 0.956989 4.48522e-06 + 2 104.52 0.000414509 +---------------- Step 2400000 ----- CPU = 22819.9239 (sec) ---------------- +TotEng = -3252.7709 KinEng = 649.5916 Temp = 301.0007 +PotEng = -3902.3625 E_bond = 0.3424 E_angle = 0.8732 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.4885 +E_coul = 27137.6973 E_long = -31749.7639 Press = -228.3125 +Volume = 10940.2258 SHAKE stats (type/ave/delta) on step 2405000 - 2 0.957017 1.04773e-05 - 2 104.52 0.000778428 ----------------- Step 2405000 ----- CPU = 36344.4967 (sec) ---------------- -TotEng = -3300.8762 KinEng = 690.0104 Temp = 319.7295 -PotEng = -3990.8866 E_bond = 0.3489 E_angle = 2.6789 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.8251 -E_coul = 27089.3395 E_long = -31777.0790 Press = -1271.2618 -Volume = 10965.7568 + 2 0.956971 4.48778e-06 + 2 104.52 0.000434366 +---------------- Step 2405000 ----- CPU = 22868.1590 (sec) ---------------- +TotEng = -3290.6329 KinEng = 616.9622 Temp = 285.8812 +PotEng = -3907.5950 E_bond = 0.2698 E_angle = 0.9534 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.0447 +E_coul = 27137.2980 E_long = -31748.1609 Press = -831.9729 +Volume = 11148.3676 SHAKE stats (type/ave/delta) on step 2410000 - 2 0.956987 8.72047e-06 - 2 104.52 0.000738708 ----------------- Step 2410000 ----- CPU = 36431.3915 (sec) ---------------- -TotEng = -3259.9916 KinEng = 646.5070 Temp = 299.5714 -PotEng = -3906.4986 E_bond = 1.9975 E_angle = 3.3409 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.8135 -E_coul = 27121.5487 E_long = -31776.1992 Press = -152.8169 -Volume = 11004.0335 + 2 0.956968 1.16773e-05 + 2 104.52 0.000878683 +---------------- Step 2410000 ----- CPU = 22916.0252 (sec) ---------------- +TotEng = -3222.4981 KinEng = 699.8631 Temp = 324.2950 +PotEng = -3922.3612 E_bond = 0.3079 E_angle = 0.7174 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.6893 +E_coul = 27127.1811 E_long = -31748.2569 Press = -616.4025 +Volume = 10846.2886 SHAKE stats (type/ave/delta) on step 2415000 - 2 0.95704 4.56677e-06 - 2 104.52 0.000440221 ----------------- Step 2415000 ----- CPU = 36510.6427 (sec) ---------------- -TotEng = -3323.7624 KinEng = 650.7108 Temp = 301.5193 -PotEng = -3974.4732 E_bond = 1.0762 E_angle = 3.0098 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.6629 -E_coul = 27095.6802 E_long = -31778.9023 Press = -942.6328 -Volume = 10991.8234 + 2 0.956973 9.39784e-06 + 2 104.52 0.000644122 +---------------- Step 2415000 ----- CPU = 22965.1204 (sec) ---------------- +TotEng = -3306.9717 KinEng = 645.2562 Temp = 298.9918 +PotEng = -3952.2279 E_bond = 0.5168 E_angle = 1.2420 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.5386 +E_coul = 27093.3872 E_long = -31749.9124 Press = -223.3787 +Volume = 10703.4174 SHAKE stats (type/ave/delta) on step 2420000 - 2 0.956985 5.8793e-06 - 2 104.52 0.000454914 ----------------- Step 2420000 ----- CPU = 36586.2233 (sec) ---------------- -TotEng = -3243.7517 KinEng = 665.7058 Temp = 308.4676 -PotEng = -3909.4575 E_bond = 1.6077 E_angle = 1.2673 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.8163 -E_coul = 27138.9965 E_long = -31778.1454 Press = -208.4170 -Volume = 11026.9634 + 2 0.957035 9.14256e-06 + 2 104.52 0.000639617 +---------------- Step 2420000 ----- CPU = 23013.8261 (sec) ---------------- +TotEng = -3311.4674 KinEng = 638.2788 Temp = 295.7587 +PotEng = -3949.7462 E_bond = 0.9927 E_angle = 0.6740 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.1686 +E_coul = 27091.2079 E_long = -31748.7894 Press = -541.6857 +Volume = 10961.4083 SHAKE stats (type/ave/delta) on step 2425000 - 2 0.957025 1.81097e-05 - 2 104.52 0.00133525 ----------------- Step 2425000 ----- CPU = 36672.4159 (sec) ---------------- -TotEng = -3295.9117 KinEng = 635.9282 Temp = 294.6695 -PotEng = -3931.8399 E_bond = 0.7703 E_angle = 2.2525 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.8916 -E_coul = 27145.4215 E_long = -31780.1758 Press = -931.8097 -Volume = 11036.9013 + 2 0.957026 8.73849e-06 + 2 104.52 0.000636041 +---------------- Step 2425000 ----- CPU = 23062.0642 (sec) ---------------- +TotEng = -3261.8238 KinEng = 670.8671 Temp = 310.8591 +PotEng = -3932.6909 E_bond = 0.2350 E_angle = 1.2087 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.9213 +E_coul = 27117.0285 E_long = -31749.0843 Press = -1024.8874 +Volume = 11198.8713 SHAKE stats (type/ave/delta) on step 2430000 - 2 0.957017 8.97718e-06 - 2 104.52 0.000798633 ----------------- Step 2430000 ----- CPU = 36748.3985 (sec) ---------------- -TotEng = -3362.6347 KinEng = 615.5196 Temp = 285.2128 -PotEng = -3978.1543 E_bond = 0.4918 E_angle = 4.5598 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.1253 -E_coul = 27050.7969 E_long = -31782.1280 Press = -478.9151 -Volume = 11147.7684 + 2 0.956938 7.21057e-06 + 2 104.52 0.000497308 +---------------- Step 2430000 ----- CPU = 23110.0901 (sec) ---------------- +TotEng = -3337.7136 KinEng = 636.1301 Temp = 294.7631 +PotEng = -3973.8437 E_bond = 0.3447 E_angle = 0.9327 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.6494 +E_coul = 27010.5660 E_long = -31752.3365 Press = 157.9080 +Volume = 11027.9594 SHAKE stats (type/ave/delta) on step 2435000 - 2 0.956955 6.71161e-06 - 2 104.52 0.000732238 ----------------- Step 2435000 ----- CPU = 36823.2968 (sec) ---------------- -TotEng = -3272.5236 KinEng = 681.4458 Temp = 315.7610 -PotEng = -3953.9693 E_bond = 0.8364 E_angle = 3.3219 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.8351 -E_coul = 27026.5858 E_long = -31777.5486 Press = 1236.5450 -Volume = 10854.6716 + 2 0.957031 4.22645e-06 + 2 104.52 0.000460096 +---------------- Step 2435000 ----- CPU = 23157.7434 (sec) ---------------- +TotEng = -3325.8102 KinEng = 639.0030 Temp = 296.0943 +PotEng = -3964.8132 E_bond = 1.2497 E_angle = 1.7877 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.5183 +E_coul = 27091.4000 E_long = -31751.7689 Press = -1320.7226 +Volume = 10892.0877 SHAKE stats (type/ave/delta) on step 2440000 - 2 0.95695 5.2852e-06 - 2 104.52 0.000382927 ----------------- Step 2440000 ----- CPU = 36897.5010 (sec) ---------------- -TotEng = -3232.5958 KinEng = 680.8230 Temp = 315.4724 -PotEng = -3913.4188 E_bond = 2.2647 E_angle = 1.9664 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.0765 -E_coul = 27129.0952 E_long = -31778.8216 Press = 656.9715 -Volume = 10744.5730 + 2 0.957043 7.2278e-06 + 2 104.52 0.000553034 +---------------- Step 2440000 ----- CPU = 23206.3241 (sec) ---------------- +TotEng = -3285.9047 KinEng = 631.5154 Temp = 292.6248 +PotEng = -3917.4201 E_bond = 0.4492 E_angle = 0.8824 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5198 +E_coul = 27119.6236 E_long = -31751.8951 Press = -153.0633 +Volume = 10882.7436 SHAKE stats (type/ave/delta) on step 2445000 - 2 0.957007 1.07128e-05 - 2 104.52 0.00113759 ----------------- Step 2445000 ----- CPU = 36960.5902 (sec) ---------------- -TotEng = -3357.9507 KinEng = 644.2527 Temp = 298.5269 -PotEng = -4002.2035 E_bond = 1.4274 E_angle = 0.8480 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 861.0173 -E_coul = 26914.9134 E_long = -31780.4097 Press = 2444.6025 -Volume = 10625.8271 + 2 0.956977 4.85279e-06 + 2 104.52 0.000495841 +---------------- Step 2445000 ----- CPU = 23254.8105 (sec) ---------------- +TotEng = -3309.0560 KinEng = 666.8189 Temp = 308.9833 +PotEng = -3975.8749 E_bond = 0.4073 E_angle = 0.5544 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.2013 +E_coul = 27010.6720 E_long = -31751.7100 Press = 417.7118 +Volume = 10990.9047 SHAKE stats (type/ave/delta) on step 2450000 - 2 0.957013 7.07721e-06 - 2 104.52 0.000735754 ----------------- Step 2450000 ----- CPU = 37040.2503 (sec) ---------------- -TotEng = -3301.7944 KinEng = 652.9829 Temp = 302.5721 -PotEng = -3954.7773 E_bond = 1.4820 E_angle = 1.4716 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.8634 -E_coul = 27053.1186 E_long = -31777.7129 Press = 191.1772 -Volume = 11015.0351 + 2 0.956961 7.12788e-06 + 2 104.52 0.000591963 +---------------- Step 2450000 ----- CPU = 23302.9709 (sec) ---------------- +TotEng = -3307.5338 KinEng = 644.6466 Temp = 298.7093 +PotEng = -3952.1804 E_bond = 0.3326 E_angle = 0.5487 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.7122 +E_coul = 27079.0101 E_long = -31746.7841 Press = -598.1241 +Volume = 11044.5523 SHAKE stats (type/ave/delta) on step 2455000 - 2 0.957018 5.24979e-06 - 2 104.52 0.000502534 ----------------- Step 2455000 ----- CPU = 37117.9015 (sec) ---------------- -TotEng = -3291.7856 KinEng = 627.4249 Temp = 290.7294 -PotEng = -3919.2105 E_bond = 2.1335 E_angle = 1.0286 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.4112 -E_coul = 27159.0549 E_long = -31777.8387 Press = -262.4107 -Volume = 10698.7644 + 2 0.957029 9.3557e-06 + 2 104.52 0.000878606 +---------------- Step 2455000 ----- CPU = 23350.8857 (sec) ---------------- +TotEng = -3287.6797 KinEng = 627.6508 Temp = 290.8340 +PotEng = -3915.3305 E_bond = 0.5272 E_angle = 1.1429 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4671 +E_coul = 27107.2300 E_long = -31750.6978 Press = 360.7939 +Volume = 10757.2486 SHAKE stats (type/ave/delta) on step 2460000 - 2 0.956979 7.46925e-06 - 2 104.52 0.000705021 ----------------- Step 2460000 ----- CPU = 37189.2731 (sec) ---------------- -TotEng = -3305.2613 KinEng = 673.6636 Temp = 312.1549 -PotEng = -3978.9248 E_bond = 2.9540 E_angle = 1.5038 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.5963 -E_coul = 27053.5348 E_long = -31779.5137 Press = -701.2048 -Volume = 11337.0101 + 2 0.956965 7.09362e-06 + 2 104.52 0.000582307 +---------------- Step 2460000 ----- CPU = 23398.8530 (sec) ---------------- +TotEng = -3252.5441 KinEng = 621.6115 Temp = 288.0356 +PotEng = -3874.1557 E_bond = 0.3811 E_angle = 0.5920 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.2625 +E_coul = 27169.5157 E_long = -31748.9069 Press = 3.7600 +Volume = 10905.6966 SHAKE stats (type/ave/delta) on step 2465000 - 2 0.956981 4.58655e-06 - 2 104.52 0.000408105 ----------------- Step 2465000 ----- CPU = 37265.8015 (sec) ---------------- -TotEng = -3249.5611 KinEng = 701.9584 Temp = 325.2659 -PotEng = -3951.5195 E_bond = 2.7736 E_angle = 0.7698 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.3362 -E_coul = 27078.0140 E_long = -31774.4132 Press = -255.2645 -Volume = 10909.4699 + 2 0.95702 1.14175e-05 + 2 104.52 0.00104548 +---------------- Step 2465000 ----- CPU = 23446.6480 (sec) ---------------- +TotEng = -3269.0892 KinEng = 647.6988 Temp = 300.1236 +PotEng = -3916.7880 E_bond = 0.3473 E_angle = 0.7781 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.8565 +E_coul = 27150.4617 E_long = -31748.2315 Press = -914.9083 +Volume = 10832.2209 SHAKE stats (type/ave/delta) on step 2470000 - 2 0.957023 8.23287e-06 - 2 104.52 0.000552824 ----------------- Step 2470000 ----- CPU = 37350.8785 (sec) ---------------- -TotEng = -3242.6998 KinEng = 669.7610 Temp = 310.3466 -PotEng = -3912.4608 E_bond = 2.0988 E_angle = 1.5266 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.2840 -E_coul = 27112.5872 E_long = -31775.9575 Press = 673.7562 -Volume = 10944.5687 + 2 0.957013 9.47494e-06 + 2 104.52 0.00113296 +---------------- Step 2470000 ----- CPU = 23494.8064 (sec) ---------------- +TotEng = -3271.8208 KinEng = 675.1550 Temp = 312.8460 +PotEng = -3946.9758 E_bond = 0.1228 E_angle = 0.2916 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.0956 +E_coul = 27039.7862 E_long = -31750.2720 Press = 454.4339 +Volume = 10885.9897 SHAKE stats (type/ave/delta) on step 2475000 - 2 0.956995 8.80875e-06 - 2 104.52 0.000551903 ----------------- Step 2475000 ----- CPU = 37443.3871 (sec) ---------------- -TotEng = -3279.6580 KinEng = 681.1168 Temp = 315.6085 -PotEng = -3960.7748 E_bond = 0.4128 E_angle = 2.1709 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.2431 -E_coul = 27085.6209 E_long = -31777.2225 Press = -624.1195 -Volume = 11090.3312 + 2 0.956926 6.63633e-06 + 2 104.52 0.000800878 +---------------- Step 2475000 ----- CPU = 23542.7358 (sec) ---------------- +TotEng = -3300.9091 KinEng = 619.1975 Temp = 286.9170 +PotEng = -3920.1065 E_bond = 0.2241 E_angle = 0.8894 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0115 +E_coul = 27101.4821 E_long = -31749.7137 Press = 186.2021 +Volume = 10815.2244 SHAKE stats (type/ave/delta) on step 2480000 - 2 0.957022 5.47216e-06 - 2 104.52 0.000385303 ----------------- Step 2480000 ----- CPU = 37527.4573 (sec) ---------------- -TotEng = -3294.1340 KinEng = 638.3694 Temp = 295.8007 -PotEng = -3932.5034 E_bond = 2.4121 E_angle = 1.0693 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.4558 -E_coul = 27140.5554 E_long = -31779.9959 Press = -717.1104 -Volume = 10944.4065 + 2 0.95699 7.08005e-06 + 2 104.52 0.000602574 +---------------- Step 2480000 ----- CPU = 23591.0826 (sec) ---------------- +TotEng = -3285.8390 KinEng = 660.9036 Temp = 306.2424 +PotEng = -3946.7426 E_bond = 0.7742 E_angle = 1.3501 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.6028 +E_coul = 27130.9217 E_long = -31752.3914 Press = -1862.7304 +Volume = 11332.8434 SHAKE stats (type/ave/delta) on step 2485000 - 2 0.957061 6.32179e-06 - 2 104.52 0.000518941 ----------------- Step 2485000 ----- CPU = 37614.8631 (sec) ---------------- -TotEng = -3238.6780 KinEng = 665.1181 Temp = 308.1952 -PotEng = -3903.7961 E_bond = 1.0422 E_angle = 1.4662 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.0358 -E_coul = 27187.9181 E_long = -31778.2585 Press = -544.4593 -Volume = 11039.2940 + 2 0.956988 9.62542e-06 + 2 104.52 0.000858215 +---------------- Step 2485000 ----- CPU = 23638.4431 (sec) ---------------- +TotEng = -3241.3635 KinEng = 684.8946 Temp = 317.3590 +PotEng = -3926.2580 E_bond = 1.4585 E_angle = 1.3814 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.6902 +E_coul = 27067.3595 E_long = -31749.1478 Press = -33.9387 +Volume = 11222.4102 SHAKE stats (type/ave/delta) on step 2490000 - 2 0.956965 8.26934e-06 - 2 104.52 0.00107638 ----------------- Step 2490000 ----- CPU = 37692.3887 (sec) ---------------- -TotEng = -3325.9133 KinEng = 651.3251 Temp = 301.8040 -PotEng = -3977.2385 E_bond = 0.8273 E_angle = 1.6972 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.0725 -E_coul = 27038.0813 E_long = -31776.9168 Press = 199.3085 -Volume = 10829.1566 + 2 0.957036 5.7971e-06 + 2 104.52 0.000365024 +---------------- Step 2490000 ----- CPU = 23686.2637 (sec) ---------------- +TotEng = -3282.9669 KinEng = 672.9889 Temp = 311.8423 +PotEng = -3955.9559 E_bond = 0.1371 E_angle = 1.2827 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.2892 +E_coul = 27057.5679 E_long = -31748.2327 Press = -79.1517 +Volume = 10980.0508 SHAKE stats (type/ave/delta) on step 2495000 - 2 0.956994 6.8237e-06 - 2 104.52 0.000546059 ----------------- Step 2495000 ----- CPU = 37773.2828 (sec) ---------------- -TotEng = -3296.1806 KinEng = 644.2755 Temp = 298.5374 -PotEng = -3940.4562 E_bond = 1.4260 E_angle = 1.2909 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.0831 -E_coul = 27038.3569 E_long = -31777.6130 Press = 911.8590 -Volume = 11052.2093 + 2 0.957001 9.58475e-06 + 2 104.52 0.000949648 +---------------- Step 2495000 ----- CPU = 23732.4621 (sec) ---------------- +TotEng = -3263.4726 KinEng = 665.4927 Temp = 308.3688 +PotEng = -3928.9653 E_bond = 0.3093 E_angle = 0.9469 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6288 +E_coul = 27081.0375 E_long = -31747.8878 Press = 86.6812 +Volume = 11147.2974 SHAKE stats (type/ave/delta) on step 2500000 - 2 0.957002 3.98511e-06 - 2 104.52 0.000390401 ----------------- Step 2500000 ----- CPU = 37857.5646 (sec) ---------------- -TotEng = -3316.6552 KinEng = 633.1305 Temp = 293.3731 -PotEng = -3949.7857 E_bond = 1.3908 E_angle = 2.2086 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.3876 -E_coul = 27122.8901 E_long = -31776.6627 Press = -629.9676 -Volume = 10876.5535 -Loop time of 37857.6 on 8 procs for 2500000 steps with 1085 atoms + 2 0.957022 6.4808e-06 + 2 104.52 0.000410855 +---------------- Step 2500000 ----- CPU = 23779.6866 (sec) ---------------- +TotEng = -3314.3311 KinEng = 634.9193 Temp = 294.2020 +PotEng = -3949.2503 E_bond = 0.3017 E_angle = 1.4576 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7465 +E_coul = 27093.6027 E_long = -31751.3588 Press = -685.9212 +Volume = 10984.5641 +Loop time of 23779.7 on 6 procs for 2500000 steps with 1085 atoms -Pair time (%) = 23133 (61.1053) -Bond time (%) = 3.032 (0.00800897) -Kspce time (%) = 10749.7 (28.3952) -Neigh time (%) = 847.254 (2.23801) -Comm time (%) = 1010.83 (2.6701) -Outpt time (%) = 0.427618 (0.00112954) -Other time (%) = 2113.34 (5.58234) +Pair time (%) = 17737.7 (74.5917) +Bond time (%) = 2.85544 (0.0120079) +Kspce time (%) = 2801.04 (11.7791) +Neigh time (%) = 653.762 (2.74924) +Comm time (%) = 907.084 (3.81453) +Outpt time (%) = 0.0963084 (0.000405003) +Other time (%) = 1677.19 (7.05304) -FFT time (% of Kspce) = 451.187 (4.1972) -FFT Gflps 3d (1d only) = 3.03854 13.5398 +Nlocal: 180.833 ave 188 max 172 min +Histogram: 1 0 0 2 0 0 1 0 0 2 +Nghost: 5053.83 ave 5092 max 5026 min +Histogram: 1 2 0 1 0 0 0 1 0 1 +Neighs: 68653.7 ave 72070 max 65812 min +Histogram: 1 0 1 1 0 1 1 0 0 1 -Nlocal: 135.625 ave 143 max 128 min -Histogram: 1 1 0 0 2 0 1 2 0 1 -Nghost: 4415.38 ave 4467 max 4349 min -Histogram: 1 1 0 0 1 0 2 1 1 1 -Neighs: 52055.5 ave 58878 max 46110 min -Histogram: 2 0 1 1 1 0 0 1 1 1 - -Total # of neighbors = 416444 -Ave neighs/atom = 383.819 +Total # of neighbors = 411922 +Ave neighs/atom = 379.652 Ave special neighs/atom = 2.00922 -Neighbor list builds = 198220 -Dangerous builds = 23366 +Neighbor list builds = 198252 +Dangerous builds = 23287 # write_restart restart.*.lmp write_data data.*.lmp PPPM initialization ... - G vector (1/distance) = 0.285911 + G vector (1/distance) = 0.285652 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.014442 - estimated relative force accuracy = 4.34916e-05 + estimated absolute RMS force accuracy = 0.014586 + estimated relative force accuracy = 4.39253e-05 using double precision FFTs - 3d grid and FFT values/proc = 2744 512 + 3d grid and FFT values/proc = 3696 675