------------------------------------------------------- Amber 8 SANDER Scripps/UCSF 2004 ------------------------------------------------------- | Run on 02/26/2004 at 14:43:55 File Assignments: | MDIN: adna_md3.in | MDOUT: adna_md3.out |INPCRD: adna_md2.rst | PARM: adna_wat.prmtop |RESTRT: adna_md3.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: adna_md3.mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: A-DA! 10-mer: 220-420ps MD &cntrl imin = 0, irest = 1, ntx = 7, ntb = 2, pres0 = 1.0, ntp = 1, taup = 2.0, cut = 10, ntr = 0, ntc = 2, ntf = 2, tempi = 300.0, temp0 = 300.0, ntt = 3, gamma_ln = 1.0, nstlim = 100000, dt = 0.002, ntpr = 250, ntwx = 250, ntwr = 10000 &end -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: MPI getting new box info from bottom of inpcrd | peek_ewald_inpcrd: Box info found |Largest sphere to fit in unit cell has radius = 21.576 | New format PARM file being parsed. | Version = 1.000 Date = 02/26/04 Time = 10:40:20 NATOM = 11372 NTYPES = 17 NBONH = 10950 MBONA = 452 NTHETH = 554 MTHETA = 694 NPHIH = 1056 MPHIA = 1238 NHPARM = 0 NPARM = 0 NNB = 17850 NRES = 3610 NBONA = 452 NTHETA = 694 NPHIA = 1238 NUMBND = 34 NUMANG = 59 NPTRA = 39 NATYP = 27 NPHB = 1 IFBOX = 2 NMXRS = 33 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Memory Use Allocated | Real 863100 | Hollerith 71844 | Integer 598146 | Max Pairs 818784 | Max Rstack 368464 | Max Istack 56860 | Total 15659 kbytes | Duplicated 0 dihedrals | Duplicated 0 dihedrals BOX TYPE: TRUNCATED OCTAHEDRON -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 7, irest = 1, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 250, ntrx = 1, ntwr = 10000 iwrap = 0, ntwx = 250, ntwv = 0, ntwe = 0 ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 2, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 10.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 100000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00200, vlimit = 20.00000 Langevin dynamics temperature regulation: ig = 71277 temp0 = 300.00000, tempi = 300.00000, gamma_ln= 1.00000 Pressure regulation: ntp = 1 pres0 = 1.00000, comp = 44.60000, taup = 2.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00001 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 52.849 Box Y = 52.849 Box Z = 52.849 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 54 NFFT2 = 54 NFFT3 = 54 Cutoff= 10.000 Tol =0.100E-04 Ewald Coefficient = 0.27511 Interpolation order = 4 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 220.000 ps Number of triangulated 3-point waters found: 3572 | Atom division among processors: | 0 1421 2843 4265 5687 7109 8531 9953 | 11372 | Running AMBER/MPI version on 8 nodes Sum of charges from parm topology file = 0.00000008 Forcing neutrality... -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION using 5000.0 points per unit in tabled values TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff | CHECK switch(x): max rel err = 0.3338E-14 at 2.509280 | CHECK d/dx switch(x): max rel err = 0.8155E-11 at 2.730040 --------------------------------------------------- | Local SIZE OF NONBOND LIST = 524939 | TOTAL SIZE OF NONBOND LIST = 4100839 NSTEP = 250 TIME(PS) = 220.500 TEMP(K) = 301.28 PRESS = 227.9 Etot = -32397.2910 EKtot = 6933.9708 EPtot = -39331.2618 BOND = 158.2899 ANGLE = 338.0783 DIHED = 461.3297 1-4 NB = 170.4456 1-4 EEL = -357.3211 VDWAALS = 4778.8984 EELEC = -44880.9825 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3190.6446 VIRIAL = 2631.1740 VOLUME = 113685.9045 Density = 1.0341 Ewald error estimate: 0.7741E-04 ------------------------------------------------------------------------------ NSTEP = 500 TIME(PS) = 221.000 TEMP(K) = 297.69 PRESS = 99.0 Etot = -32385.2506 EKtot = 6851.2501 EPtot = -39236.5008 BOND = 171.5858 ANGLE = 349.5699 DIHED = 454.8163 1-4 NB = 164.1569 1-4 EEL = -380.0581 VDWAALS = 4854.9411 EELEC = -44851.5127 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3188.0627 VIRIAL = 2944.6654 VOLUME = 113813.4701 Density = 1.0330 Ewald error estimate: 0.1370E-03 ------------------------------------------------------------------------------ NSTEP = 750 TIME(PS) = 221.500 TEMP(K) = 306.04 PRESS = -135.2 Etot = -32316.5320 EKtot = 7043.3394 EPtot = -39359.8713 BOND = 133.4194 ANGLE = 330.1467 DIHED = 473.1155 1-4 NB = 165.4340 1-4 EEL = -373.7056 VDWAALS = 4762.5050 EELEC = -44850.7863 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3321.3431 VIRIAL = 3653.6226 VOLUME = 113838.1457 Density = 1.0328 Ewald error estimate: 0.2075E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002948 0.01(Removed) NSTEP = 1000 TIME(PS) = 222.000 TEMP(K) = 302.56 PRESS = 33.1 Etot = -32305.0945 EKtot = 6963.4173 EPtot = -39268.5118 BOND = 163.0082 ANGLE = 311.1643 DIHED = 454.7785 1-4 NB = 163.5753 1-4 EEL = -368.0494 VDWAALS = 4821.3569 EELEC = -44814.3455 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3241.8820 VIRIAL = 3160.4568 VOLUME = 113911.4816 Density = 1.0321 Ewald error estimate: 0.5193E-05 ------------------------------------------------------------------------------ NSTEP = 1250 TIME(PS) = 222.500 TEMP(K) = 300.11 PRESS = 100.3 Etot = -32265.6989 EKtot = 6906.9632 EPtot = -39172.6621 BOND = 152.5757 ANGLE = 368.9615 DIHED = 455.2042 1-4 NB = 166.3601 1-4 EEL = -375.8263 VDWAALS = 4777.5816 EELEC = -44717.5189 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3223.2139 VIRIAL = 2976.3820 VOLUME = 114023.7955 Density = 1.0311 Ewald error estimate: 0.5169E-04 ------------------------------------------------------------------------------ NSTEP = 1500 TIME(PS) = 223.000 TEMP(K) = 296.13 PRESS = -149.5 Etot = -32289.7965 EKtot = 6815.4070 EPtot = -39105.2034 BOND = 143.3249 ANGLE = 334.7336 DIHED = 466.4147 1-4 NB = 162.5679 1-4 EEL = -393.5664 VDWAALS = 4510.5910 EELEC = -44329.2691 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3125.6448 VIRIAL = 3493.6291 VOLUME = 113981.8586 Density = 1.0314 Ewald error estimate: 0.7937E-04 ------------------------------------------------------------------------------ NSTEP = 1750 TIME(PS) = 223.500 TEMP(K) = 300.00 PRESS = 92.4 Etot = -32317.5660 EKtot = 6904.2850 EPtot = -39221.8511 BOND = 154.5919 ANGLE = 319.3006 DIHED = 458.2699 1-4 NB = 172.4583 1-4 EEL = -378.0340 VDWAALS = 4738.5074 EELEC = -44686.9453 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3289.1076 VIRIAL = 3062.0955 VOLUME = 113848.3349 Density = 1.0327 Ewald error estimate: 0.2320E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.004548 0.03(Removed) NSTEP = 2000 TIME(PS) = 224.000 TEMP(K) = 299.46 PRESS = -34.8 Etot = -32358.5563 EKtot = 6891.8835 EPtot = -39250.4397 BOND = 155.9551 ANGLE = 335.2451 DIHED = 467.5652 1-4 NB = 164.3364 1-4 EEL = -381.2517 VDWAALS = 4761.7748 EELEC = -44754.0647 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3219.5088 VIRIAL = 3305.1318 VOLUME = 113911.0513 Density = 1.0321 Ewald error estimate: 0.1305E-03 ------------------------------------------------------------------------------ NSTEP = 2250 TIME(PS) = 224.500 TEMP(K) = 300.54 PRESS = -358.9 Etot = -32323.6525 EKtot = 6916.8986 EPtot = -39240.5511 BOND = 150.8192 ANGLE = 339.1135 DIHED = 464.2246 1-4 NB = 169.7686 1-4 EEL = -362.2562 VDWAALS = 4585.9470 EELEC = -44588.1678 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3232.0227 VIRIAL = 4115.0238 VOLUME = 113944.0921 Density = 1.0318 Ewald error estimate: 0.1713E-03 ------------------------------------------------------------------------------ NSTEP = 2500 TIME(PS) = 225.000 TEMP(K) = 300.81 PRESS = -51.1 Etot = -32422.3280 EKtot = 6922.9440 EPtot = -39345.2720 BOND = 148.5941 ANGLE = 341.3208 DIHED = 446.6315 1-4 NB = 163.9562 1-4 EEL = -375.3839 VDWAALS = 4722.0294 EELEC = -44792.4202 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3235.7642 VIRIAL = 3361.5228 VOLUME = 113900.2401 Density = 1.0322 Ewald error estimate: 0.5466E-04 ------------------------------------------------------------------------------ NSTEP = 2750 TIME(PS) = 225.500 TEMP(K) = 298.23 PRESS = -189.5 Etot = -32386.2569 EKtot = 6863.7377 EPtot = -39249.9946 BOND = 167.0331 ANGLE = 354.1957 DIHED = 459.1288 1-4 NB = 184.9685 1-4 EEL = -374.9237 VDWAALS = 4680.6221 EELEC = -44721.0190 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3225.6881 VIRIAL = 3691.7952 VOLUME = 113935.9005 Density = 1.0319 Ewald error estimate: 0.7689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.005265 0.04(Removed) NSTEP = 3000 TIME(PS) = 226.000 TEMP(K) = 300.71 PRESS = -126.7 Etot = -32362.2663 EKtot = 6920.6747 EPtot = -39282.9410 BOND = 173.7292 ANGLE = 328.2749 DIHED = 462.3219 1-4 NB = 173.0950 1-4 EEL = -365.3345 VDWAALS = 4708.9381 EELEC = -44763.9655 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3240.2782 VIRIAL = 3552.1674 VOLUME = 114048.7127 Density = 1.0308 Ewald error estimate: 0.1135E-03 ------------------------------------------------------------------------------ NSTEP = 3250 TIME(PS) = 226.500 TEMP(K) = 299.40 PRESS = 221.4 Etot = -32395.9438 EKtot = 6890.6499 EPtot = -39286.5938 BOND = 151.8026 ANGLE = 334.5044 DIHED = 453.4177 1-4 NB = 173.0988 1-4 EEL = -359.4445 VDWAALS = 4975.9364 EELEC = -45015.9091 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3253.9773 VIRIAL = 2708.6460 VOLUME = 114092.3051 Density = 1.0305 Ewald error estimate: 0.1841E-03 ------------------------------------------------------------------------------ NSTEP = 3500 TIME(PS) = 227.000 TEMP(K) = 301.18 PRESS = 95.9 Etot = -32355.5862 EKtot = 6931.4893 EPtot = -39287.0755 BOND = 142.6453 ANGLE = 334.4426 DIHED = 472.7778 1-4 NB = 170.8810 1-4 EEL = -355.8565 VDWAALS = 4792.6113 EELEC = -44844.5771 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3215.6696 VIRIAL = 2979.4963 VOLUME = 114024.5661 Density = 1.0311 Ewald error estimate: 0.1217E-03 ------------------------------------------------------------------------------ NSTEP = 3750 TIME(PS) = 227.500 TEMP(K) = 299.40 PRESS = -318.5 Etot = -32330.8605 EKtot = 6890.6287 EPtot = -39221.4892 BOND = 150.9638 ANGLE = 359.3368 DIHED = 456.6296 1-4 NB = 162.0177 1-4 EEL = -369.1537 VDWAALS = 4590.1436 EELEC = -44571.4270 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3242.4096 VIRIAL = 4025.7510 VOLUME = 113913.2964 Density = 1.0321 Ewald error estimate: 0.1601E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.007013 0.08(Removed) NSTEP = 4000 TIME(PS) = 228.000 TEMP(K) = 297.42 PRESS = -159.8 Etot = -32469.6562 EKtot = 6845.1219 EPtot = -39314.7781 BOND = 130.2800 ANGLE = 340.6873 DIHED = 475.5903 1-4 NB = 164.6258 1-4 EEL = -372.5550 VDWAALS = 4690.0154 EELEC = -44743.4219 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3139.6482 VIRIAL = 3532.5191 VOLUME = 113831.0344 Density = 1.0328 Ewald error estimate: 0.1798E-03 ------------------------------------------------------------------------------ NSTEP = 4250 TIME(PS) = 228.500 TEMP(K) = 294.88 PRESS = -182.5 Etot = -32505.3274 EKtot = 6786.6433 EPtot = -39291.9707 BOND = 147.9957 ANGLE = 338.8906 DIHED = 460.9039 1-4 NB = 173.0431 1-4 EEL = -382.8552 VDWAALS = 4721.7920 EELEC = -44751.7407 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3181.4335 VIRIAL = 3629.8647 VOLUME = 113784.5468 Density = 1.0332 Ewald error estimate: 0.1134E-03 ------------------------------------------------------------------------------ NSTEP = 4500 TIME(PS) = 229.000 TEMP(K) = 299.81 PRESS = 97.7 Etot = -32411.2583 EKtot = 6899.9776 EPtot = -39311.2359 BOND = 146.7188 ANGLE = 346.3403 DIHED = 463.9922 1-4 NB = 171.0506 1-4 EEL = -372.9003 VDWAALS = 4879.2827 EELEC = -44945.7201 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3218.7515 VIRIAL = 2978.8567 VOLUME = 113763.0448 Density = 1.0334 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ NSTEP = 4750 TIME(PS) = 229.500 TEMP(K) = 301.00 PRESS = -360.1 Etot = -32446.9451 EKtot = 6927.4904 EPtot = -39374.4355 BOND = 146.4967 ANGLE = 353.1232 DIHED = 448.9010 1-4 NB = 160.6470 1-4 EEL = -378.2946 VDWAALS = 4692.5614 EELEC = -44797.8700 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3198.8502 VIRIAL = 4083.7437 VOLUME = 113821.9824 Density = 1.0329 Ewald error estimate: 0.1311E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.006487 0.06(Removed) NSTEP = 5000 TIME(PS) = 230.000 TEMP(K) = 302.60 PRESS = -1.2 Etot = -32297.2622 EKtot = 6964.1739 EPtot = -39261.4361 BOND = 157.1263 ANGLE = 335.3493 DIHED = 456.9010 1-4 NB = 164.2190 1-4 EEL = -378.0246 VDWAALS = 4786.9312 EELEC = -44783.9383 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3233.7738 VIRIAL = 3236.6432 VOLUME = 113994.3687 Density = 1.0313 Ewald error estimate: 0.2847E-04 ------------------------------------------------------------------------------ NSTEP = 5250 TIME(PS) = 230.500 TEMP(K) = 296.31 PRESS = -261.4 Etot = -32266.9074 EKtot = 6819.5783 EPtot = -39086.4856 BOND = 155.3734 ANGLE = 313.5288 DIHED = 462.9660 1-4 NB = 173.1730 1-4 EEL = -346.0556 VDWAALS = 4703.2172 EELEC = -44548.6885 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3161.7450 VIRIAL = 3805.1488 VOLUME = 114005.0146 Density = 1.0312 Ewald error estimate: 0.6151E-04 ------------------------------------------------------------------------------ NSTEP = 5500 TIME(PS) = 231.000 TEMP(K) = 299.25 PRESS = -24.4 Etot = -32352.9113 EKtot = 6887.2318 EPtot = -39240.1431 BOND = 145.3458 ANGLE = 374.0042 DIHED = 461.7386 1-4 NB = 171.5922 1-4 EEL = -364.3726 VDWAALS = 4795.6178 EELEC = -44824.0690 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3217.8979 VIRIAL = 3277.9284 VOLUME = 113893.7123 Density = 1.0322 Ewald error estimate: 0.1052E-03 ------------------------------------------------------------------------------ NSTEP = 5750 TIME(PS) = 231.500 TEMP(K) = 300.10 PRESS = -170.6 Etot = -32363.8346 EKtot = 6906.7065 EPtot = -39270.5411 BOND = 149.6676 ANGLE = 304.0440 DIHED = 477.9069 1-4 NB = 168.8512 1-4 EEL = -356.4560 VDWAALS = 4748.8088 EELEC = -44763.3636 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3185.2541 VIRIAL = 3604.3208 VOLUME = 113778.3068 Density = 1.0333 Ewald error estimate: 0.2529E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002590 0.01(Removed) NSTEP = 6000 TIME(PS) = 232.000 TEMP(K) = 301.52 PRESS = 162.7 Etot = -32281.0936 EKtot = 6939.3684 EPtot = -39220.4621 BOND = 170.3986 ANGLE = 331.1745 DIHED = 457.8305 1-4 NB = 170.3720 1-4 EEL = -378.7800 VDWAALS = 4827.6299 EELEC = -44799.0876 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3174.9229 VIRIAL = 2774.8929 VOLUME = 113872.8669 Density = 1.0324 Ewald error estimate: 0.3285E-04 ------------------------------------------------------------------------------ NSTEP = 6250 TIME(PS) = 232.500 TEMP(K) = 301.44 PRESS = -218.1 Etot = -32249.0628 EKtot = 6937.5530 EPtot = -39186.6159 BOND = 147.0796 ANGLE = 329.6112 DIHED = 457.9236 1-4 NB = 173.6019 1-4 EEL = -392.0727 VDWAALS = 4644.7299 EELEC = -44547.4893 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3243.7135 VIRIAL = 3781.2016 VOLUME = 114126.0563 Density = 1.0301 Ewald error estimate: 0.4900E-04 ------------------------------------------------------------------------------ NSTEP = 6500 TIME(PS) = 233.000 TEMP(K) = 296.58 PRESS = -123.7 Etot = -32433.7049 EKtot = 6825.7126 EPtot = -39259.4175 BOND = 158.0923 ANGLE = 314.7540 DIHED = 471.5441 1-4 NB = 172.4817 1-4 EEL = -363.7159 VDWAALS = 4784.9650 EELEC = -44797.5389 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3183.0702 VIRIAL = 3488.0431 VOLUME = 114170.1297 Density = 1.0297 Ewald error estimate: 0.5504E-04 ------------------------------------------------------------------------------ NSTEP = 6750 TIME(PS) = 233.500 TEMP(K) = 299.01 PRESS = 9.3 Etot = -32423.1556 EKtot = 6881.5762 EPtot = -39304.7318 BOND = 163.3892 ANGLE = 318.8182 DIHED = 461.7013 1-4 NB = 174.1254 1-4 EEL = -361.6366 VDWAALS = 4861.6624 EELEC = -44922.7918 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3162.9861 VIRIAL = 3139.9771 VOLUME = 114048.1851 Density = 1.0308 Ewald error estimate: 0.1275E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.004619 0.03(Removed) NSTEP = 7000 TIME(PS) = 234.000 TEMP(K) = 296.08 PRESS = -100.5 Etot = -32532.8558 EKtot = 6814.2500 EPtot = -39347.1058 BOND = 164.8016 ANGLE = 333.2786 DIHED = 461.4781 1-4 NB = 163.4070 1-4 EEL = -384.7522 VDWAALS = 4724.4604 EELEC = -44809.7793 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3176.2329 VIRIAL = 3423.6161 VOLUME = 113956.5542 Density = 1.0317 Ewald error estimate: 0.5596E-04 ------------------------------------------------------------------------------ NSTEP = 7250 TIME(PS) = 234.500 TEMP(K) = 298.27 PRESS = -143.8 Etot = -32414.7842 EKtot = 6864.5863 EPtot = -39279.3705 BOND = 161.9892 ANGLE = 346.6989 DIHED = 461.2097 1-4 NB = 180.0061 1-4 EEL = -370.8599 VDWAALS = 4697.8083 EELEC = -44756.2229 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3196.5760 VIRIAL = 3550.3074 VOLUME = 113899.4043 Density = 1.0322 Ewald error estimate: 0.6142E-04 ------------------------------------------------------------------------------ NSTEP = 7500 TIME(PS) = 235.000 TEMP(K) = 298.47 PRESS = 289.2 Etot = -32387.5659 EKtot = 6869.2447 EPtot = -39256.8106 BOND = 135.6763 ANGLE = 362.5836 DIHED = 465.7248 1-4 NB = 168.1561 1-4 EEL = -360.6010 VDWAALS = 4818.5238 EELEC = -44846.8742 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3180.6277 VIRIAL = 2469.0463 VOLUME = 113978.0924 Density = 1.0315 Ewald error estimate: 0.3750E-04 ------------------------------------------------------------------------------ NSTEP = 7750 TIME(PS) = 235.500 TEMP(K) = 302.84 PRESS = -268.5 Etot = -32375.6975 EKtot = 6969.6959 EPtot = -39345.3933 BOND = 168.7416 ANGLE = 343.7367 DIHED = 464.0630 1-4 NB = 161.5526 1-4 EEL = -369.2388 VDWAALS = 4737.7544 EELEC = -44852.0028 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3243.9199 VIRIAL = 3904.5804 VOLUME = 113949.8364 Density = 1.0317 Ewald error estimate: 0.7163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002447 0.01(Removed) NSTEP = 8000 TIME(PS) = 236.000 TEMP(K) = 298.00 PRESS = 14.1 Etot = -32326.7628 EKtot = 6858.4574 EPtot = -39185.2202 BOND = 165.1156 ANGLE = 335.1376 DIHED = 462.4132 1-4 NB = 168.5585 1-4 EEL = -340.3329 VDWAALS = 4799.0146 EELEC = -44775.1267 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3126.0550 VIRIAL = 3091.4676 VOLUME = 113767.8834 Density = 1.0334 Ewald error estimate: 0.4149E-03 ------------------------------------------------------------------------------ NSTEP = 8250 TIME(PS) = 236.500 TEMP(K) = 299.26 PRESS = 204.7 Etot = -32394.8960 EKtot = 6887.3042 EPtot = -39282.2001 BOND = 157.4405 ANGLE = 331.5702 DIHED = 474.9415 1-4 NB = 170.6602 1-4 EEL = -366.7379 VDWAALS = 4802.3905 EELEC = -44852.4651 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3210.6007 VIRIAL = 2707.1316 VOLUME = 113898.9932 Density = 1.0322 Ewald error estimate: 0.8337E-04 ------------------------------------------------------------------------------ NSTEP = 8500 TIME(PS) = 237.000 TEMP(K) = 296.11 PRESS = -78.2 Etot = -32427.3337 EKtot = 6814.9416 EPtot = -39242.2753 BOND = 160.6349 ANGLE = 309.4461 DIHED = 467.6279 1-4 NB = 167.7017 1-4 EEL = -343.3325 VDWAALS = 4822.5729 EELEC = -44826.9263 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3180.1095 VIRIAL = 3372.7568 VOLUME = 114134.0677 Density = 1.0301 Ewald error estimate: 0.5979E-04 ------------------------------------------------------------------------------ NSTEP = 8750 TIME(PS) = 237.500 TEMP(K) = 297.78 PRESS = -92.8 Etot = -32413.4116 EKtot = 6853.3970 EPtot = -39266.8086 BOND = 162.2640 ANGLE = 324.7523 DIHED = 453.9393 1-4 NB = 169.1438 1-4 EEL = -387.0805 VDWAALS = 4701.0751 EELEC = -44690.9026 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3192.4183 VIRIAL = 3421.0041 VOLUME = 114063.4460 Density = 1.0307 Ewald error estimate: 0.5587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.004376 0.03(Removed) NSTEP = 9000 TIME(PS) = 238.000 TEMP(K) = 299.48 PRESS = -58.2 Etot = -32304.0472 EKtot = 6892.3815 EPtot = -39196.4287 BOND = 171.6437 ANGLE = 328.6268 DIHED = 463.3132 1-4 NB = 160.2440 1-4 EEL = -373.1599 VDWAALS = 4663.9627 EELEC = -44611.0593 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3169.3326 VIRIAL = 3312.5833 VOLUME = 114055.6572 Density = 1.0308 Ewald error estimate: 0.2658E-04 ------------------------------------------------------------------------------ NSTEP = 9250 TIME(PS) = 238.500 TEMP(K) = 300.97 PRESS = -216.9 Etot = -32326.4016 EKtot = 6926.7864 EPtot = -39253.1880 BOND = 143.7869 ANGLE = 319.5434 DIHED = 462.4630 1-4 NB = 166.1374 1-4 EEL = -358.5142 VDWAALS = 4687.3774 EELEC = -44673.9819 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3257.5044 VIRIAL = 3791.1868 VOLUME = 113951.9101 Density = 1.0317 Ewald error estimate: 0.1054E-03 ------------------------------------------------------------------------------ NSTEP = 9500 TIME(PS) = 239.000 TEMP(K) = 305.20 PRESS = 168.3 Etot = -32215.2270 EKtot = 7024.0480 EPtot = -39239.2750 BOND = 152.1317 ANGLE = 347.1378 DIHED = 457.8071 1-4 NB = 163.9705 1-4 EEL = -360.1660 VDWAALS = 4767.4002 EELEC = -44767.5563 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3272.7408 VIRIAL = 2858.7642 VOLUME = 113892.1336 Density = 1.0323 Ewald error estimate: 0.1810E-03 ------------------------------------------------------------------------------ NSTEP = 9750 TIME(PS) = 239.500 TEMP(K) = 299.13 PRESS = 41.6 Etot = -32347.3640 EKtot = 6884.2740 EPtot = -39231.6380 BOND = 149.8123 ANGLE = 330.2715 DIHED = 463.3516 1-4 NB = 176.4941 1-4 EEL = -365.2393 VDWAALS = 4741.7896 EELEC = -44728.1179 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3241.8244 VIRIAL = 3139.3225 VOLUME = 114062.7468 Density = 1.0307 Ewald error estimate: 0.6339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002597 0.01(Removed) NSTEP = 10000 TIME(PS) = 240.000 TEMP(K) = 300.96 PRESS = 481.0 Etot = -32240.7428 EKtot = 6926.5834 EPtot = -39167.3262 BOND = 157.6951 ANGLE = 320.1143 DIHED = 480.9630 1-4 NB = 166.5772 1-4 EEL = -349.5282 VDWAALS = 4953.8026 EELEC = -44896.9503 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3231.9699 VIRIAL = 2046.2851 VOLUME = 114159.3158 Density = 1.0298 Ewald error estimate: 0.5877E-04 ------------------------------------------------------------------------------ NSTEP = 10250 TIME(PS) = 240.500 TEMP(K) = 301.68 PRESS = 206.0 Etot = -32312.5151 EKtot = 6943.0009 EPtot = -39255.5160 BOND = 148.5101 ANGLE = 335.5454 DIHED = 459.6545 1-4 NB = 166.9732 1-4 EEL = -362.8668 VDWAALS = 4856.0210 EELEC = -44859.3534 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3248.6296 VIRIAL = 2740.7505 VOLUME = 114168.4129 Density = 1.0298 Ewald error estimate: 0.4869E-04 ------------------------------------------------------------------------------ NSTEP = 10500 TIME(PS) = 241.000 TEMP(K) = 303.13 PRESS = 229.8 Etot = -32272.0169 EKtot = 6976.3895 EPtot = -39248.4064 BOND = 150.4896 ANGLE = 315.8143 DIHED = 464.5837 1-4 NB = 170.5136 1-4 EEL = -362.3957 VDWAALS = 4878.0786 EELEC = -44865.4904 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3273.6449 VIRIAL = 2706.6939 VOLUME = 114290.3673 Density = 1.0287 Ewald error estimate: 0.2257E-03 ------------------------------------------------------------------------------ NSTEP = 10750 TIME(PS) = 241.500 TEMP(K) = 301.41 PRESS = 371.5 Etot = -32166.2484 EKtot = 6936.9069 EPtot = -39103.1554 BOND = 148.2925 ANGLE = 335.0102 DIHED = 469.1400 1-4 NB = 159.6610 1-4 EEL = -356.4234 VDWAALS = 4777.0283 EELEC = -44635.8639 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3231.6402 VIRIAL = 2314.0746 VOLUME = 114392.7531 Density = 1.0277 Ewald error estimate: 0.7123E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.005102 0.04(Removed) NSTEP = 11000 TIME(PS) = 242.000 TEMP(K) = 302.50 PRESS = -212.8 Etot = -32215.2242 EKtot = 6961.8604 EPtot = -39177.0846 BOND = 140.0195 ANGLE = 336.7650 DIHED = 469.2012 1-4 NB = 163.3038 1-4 EEL = -362.5586 VDWAALS = 4736.8566 EELEC = -44660.6722 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3248.1526 VIRIAL = 3773.5832 VOLUME = 114369.0830 Density = 1.0280 Ewald error estimate: 0.5266E-04 ------------------------------------------------------------------------------ NSTEP = 11250 TIME(PS) = 242.500 TEMP(K) = 299.99 PRESS = 84.2 Etot = -32202.0883 EKtot = 6904.1902 EPtot = -39106.2785 BOND = 147.3801 ANGLE = 365.4709 DIHED = 456.7505 1-4 NB = 164.7072 1-4 EEL = -360.9568 VDWAALS = 4776.0204 EELEC = -44655.6508 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3202.1334 VIRIAL = 2994.3277 VOLUME = 114245.4289 Density = 1.0291 Ewald error estimate: 0.6089E-04 ------------------------------------------------------------------------------ NSTEP = 11500 TIME(PS) = 243.000 TEMP(K) = 298.76 PRESS = -117.3 Etot = -32171.3663 EKtot = 6875.9379 EPtot = -39047.3042 BOND = 162.2623 ANGLE = 343.1743 DIHED = 454.7309 1-4 NB = 170.2943 1-4 EEL = -345.2190 VDWAALS = 4759.0011 EELEC = -44591.5480 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3195.3208 VIRIAL = 3484.7497 VOLUME = 114296.6396 Density = 1.0286 Ewald error estimate: 0.5090E-04 ------------------------------------------------------------------------------ NSTEP = 11750 TIME(PS) = 243.500 TEMP(K) = 296.57 PRESS = -340.7 Etot = -32352.3512 EKtot = 6825.4233 EPtot = -39177.7745 BOND = 170.8242 ANGLE = 349.2099 DIHED = 458.8102 1-4 NB = 170.5877 1-4 EEL = -371.0040 VDWAALS = 4652.7923 EELEC = -44608.9947 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3235.7559 VIRIAL = 4076.4125 VOLUME = 114276.7118 Density = 1.0288 Ewald error estimate: 0.2678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.005964 0.05(Removed) NSTEP = 12000 TIME(PS) = 244.000 TEMP(K) = 299.35 PRESS = 141.6 Etot = -32339.5727 EKtot = 6889.4726 EPtot = -39229.0453 BOND = 159.7911 ANGLE = 368.0618 DIHED = 453.6551 1-4 NB = 158.6281 1-4 EEL = -367.9785 VDWAALS = 4820.4212 EELEC = -44821.6241 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3306.8045 VIRIAL = 2958.3623 VOLUME = 114006.9895 Density = 1.0312 Ewald error estimate: 0.1308E-04 ------------------------------------------------------------------------------ NSTEP = 12250 TIME(PS) = 244.500 TEMP(K) = 301.07 PRESS = 135.9 Etot = -32322.5124 EKtot = 6928.9998 EPtot = -39251.5122 BOND = 153.8700 ANGLE = 343.8163 DIHED = 458.2432 1-4 NB = 167.7779 1-4 EEL = -359.5435 VDWAALS = 4757.4642 EELEC = -44773.1404 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3183.1356 VIRIAL = 2849.0071 VOLUME = 113878.3883 Density = 1.0324 Ewald error estimate: 0.6308E-04 ------------------------------------------------------------------------------ NSTEP = 12500 TIME(PS) = 245.000 TEMP(K) = 298.57 PRESS = -71.9 Etot = -32374.1117 EKtot = 6871.5968 EPtot = -39245.7085 BOND = 159.7026 ANGLE = 350.7133 DIHED = 470.4204 1-4 NB = 160.6370 1-4 EEL = -382.8336 VDWAALS = 4684.9235 EELEC = -44689.2716 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3219.4916 VIRIAL = 3396.2668 VOLUME = 113793.1222 Density = 1.0332 Ewald error estimate: 0.1471E-03 ------------------------------------------------------------------------------ NSTEP = 12750 TIME(PS) = 245.500 TEMP(K) = 294.00 PRESS = 4.7 Etot = -32481.4015 EKtot = 6766.4252 EPtot = -39247.8268 BOND = 144.9004 ANGLE = 374.9552 DIHED = 459.8109 1-4 NB = 165.1727 1-4 EEL = -387.9183 VDWAALS = 4808.6731 EELEC = -44813.4208 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3190.8450 VIRIAL = 3179.4193 VOLUME = 113782.1438 Density = 1.0333 Ewald error estimate: 0.1234E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.006658 0.07(Removed) NSTEP = 13000 TIME(PS) = 246.000 TEMP(K) = 300.38 PRESS = 66.4 Etot = -32361.7878 EKtot = 6913.2352 EPtot = -39275.0231 BOND = 147.8846 ANGLE = 311.1898 DIHED = 449.5726 1-4 NB = 166.8581 1-4 EEL = -353.2078 VDWAALS = 4768.7275 EELEC = -44766.0478 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3221.4488 VIRIAL = 3058.3391 VOLUME = 113740.3987 Density = 1.0336 Ewald error estimate: 0.6840E-04 ------------------------------------------------------------------------------ NSTEP = 13250 TIME(PS) = 246.500 TEMP(K) = 303.63 PRESS = -198.5 Etot = -32320.4367 EKtot = 6987.8582 EPtot = -39308.2949 BOND = 138.5941 ANGLE = 359.8501 DIHED = 448.1691 1-4 NB = 175.8235 1-4 EEL = -358.9841 VDWAALS = 4639.9974 EELEC = -44711.7449 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3309.4449 VIRIAL = 3797.2767 VOLUME = 113815.0338 Density = 1.0330 Ewald error estimate: 0.1778E-03 ------------------------------------------------------------------------------ NSTEP = 13500 TIME(PS) = 247.000 TEMP(K) = 303.04 PRESS = 243.3 Etot = -32270.8299 EKtot = 6974.3592 EPtot = -39245.1891 BOND = 165.4720 ANGLE = 329.1450 DIHED = 448.2521 1-4 NB = 178.1368 1-4 EEL = -335.3354 VDWAALS = 4785.9227 EELEC = -44816.7822 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3266.1252 VIRIAL = 2668.1806 VOLUME = 113848.4924 Density = 1.0327 Ewald error estimate: 0.1285E-03 ------------------------------------------------------------------------------ NSTEP = 13750 TIME(PS) = 247.500 TEMP(K) = 300.53 PRESS = -241.6 Etot = -32327.8333 EKtot = 6916.6485 EPtot = -39244.4818 BOND = 151.6068 ANGLE = 343.0768 DIHED = 443.3788 1-4 NB = 178.9785 1-4 EEL = -378.2178 VDWAALS = 4668.1276 EELEC = -44651.4325 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3194.8222 VIRIAL = 3788.7291 VOLUME = 113832.8047 Density = 1.0328 Ewald error estimate: 0.2735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.005023 0.04(Removed) NSTEP = 14000 TIME(PS) = 248.000 TEMP(K) = 304.78 PRESS = 40.5 Etot = -32189.9981 EKtot = 7014.3343 EPtot = -39204.3324 BOND = 165.7356 ANGLE = 329.4871 DIHED = 445.8969 1-4 NB = 164.7683 1-4 EEL = -366.0641 VDWAALS = 4704.6306 EELEC = -44648.7869 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3246.8792 VIRIAL = 3147.4212 VOLUME = 113793.2642 Density = 1.0332 Ewald error estimate: 0.8836E-04 ------------------------------------------------------------------------------ NSTEP = 14250 TIME(PS) = 248.500 TEMP(K) = 301.61 PRESS = -185.9 Etot = -32148.9011 EKtot = 6941.4827 EPtot = -39090.3837 BOND = 154.1815 ANGLE = 342.0711 DIHED = 457.8129 1-4 NB = 168.0733 1-4 EEL = -372.1064 VDWAALS = 4662.8277 EELEC = -44503.2438 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3243.9693 VIRIAL = 3701.1306 VOLUME = 113890.3844 Density = 1.0323 Ewald error estimate: 0.2024E-03 ------------------------------------------------------------------------------ NSTEP = 14500 TIME(PS) = 249.000 TEMP(K) = 301.18 PRESS = -338.8 Etot = -32206.6197 EKtot = 6931.5359 EPtot = -39138.1556 BOND = 165.5623 ANGLE = 347.8241 DIHED = 470.4845 1-4 NB = 164.7110 1-4 EEL = -378.7417 VDWAALS = 4673.6401 EELEC = -44581.6359 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3211.1441 VIRIAL = 4045.2497 VOLUME = 114017.1675 Density = 1.0311 Ewald error estimate: 0.7071E-04 ------------------------------------------------------------------------------ NSTEP = 14750 TIME(PS) = 249.500 TEMP(K) = 302.45 PRESS = -47.3 Etot = -32256.8358 EKtot = 6960.8745 EPtot = -39217.7103 BOND = 148.4859 ANGLE = 341.6148 DIHED = 461.6486 1-4 NB = 169.8271 1-4 EEL = -354.5710 VDWAALS = 4749.6004 EELEC = -44734.3161 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3269.0131 VIRIAL = 3385.3993 VOLUME = 114024.3503 Density = 1.0311 Ewald error estimate: 0.4292E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.005562 0.05(Removed) NSTEP = 15000 TIME(PS) = 250.000 TEMP(K) = 300.43 PRESS = 387.1 Etot = -32264.7457 EKtot = 6914.3784 EPtot = -39179.1241 BOND = 148.2225 ANGLE = 358.6236 DIHED = 457.3002 1-4 NB = 171.6928 1-4 EEL = -382.8759 VDWAALS = 4927.4170 EELEC = -44859.5043 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3251.3219 VIRIAL = 2296.8937 VOLUME = 114191.5738 Density = 1.0296 Ewald error estimate: 0.1618E-04 ------------------------------------------------------------------------------ NSTEP = 15250 TIME(PS) = 250.500 TEMP(K) = 302.09 PRESS = 30.8 Etot = -32313.2519 EKtot = 6952.5110 EPtot = -39265.7629 BOND = 151.7777 ANGLE = 339.4400 DIHED = 462.5339 1-4 NB = 169.7853 1-4 EEL = -364.9819 VDWAALS = 4763.3842 EELEC = -44787.7022 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3344.0489 VIRIAL = 3268.2706 VOLUME = 114114.7693 Density = 1.0302 Ewald error estimate: 0.2501E-04 ------------------------------------------------------------------------------ NSTEP = 15500 TIME(PS) = 251.000 TEMP(K) = 298.45 PRESS = -136.5 Etot = -32397.4209 EKtot = 6868.8119 EPtot = -39266.2328 BOND = 161.5702 ANGLE = 344.8541 DIHED = 459.4795 1-4 NB = 170.6542 1-4 EEL = -370.4745 VDWAALS = 4782.9996 EELEC = -44815.3159 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3157.1498 VIRIAL = 3493.2774 VOLUME = 114087.5652 Density = 1.0305 Ewald error estimate: 0.1818E-03 ------------------------------------------------------------------------------ NSTEP = 15750 TIME(PS) = 251.500 TEMP(K) = 298.82 PRESS = 336.8 Etot = -32309.9758 EKtot = 6877.2328 EPtot = -39187.2086 BOND = 149.9967 ANGLE = 365.5631 DIHED = 453.5782 1-4 NB = 172.6946 1-4 EEL = -352.6260 VDWAALS = 4944.8629 EELEC = -44921.2781 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3224.1347 VIRIAL = 2394.7741 VOLUME = 114055.2036 Density = 1.0308 Ewald error estimate: 0.1499E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.004235 0.03(Removed) NSTEP = 16000 TIME(PS) = 252.000 TEMP(K) = 302.85 PRESS = 423.9 Etot = -32248.5599 EKtot = 6969.8983 EPtot = -39218.4583 BOND = 154.5197 ANGLE = 317.6354 DIHED = 459.8314 1-4 NB = 168.4578 1-4 EEL = -345.1803 VDWAALS = 4854.3113 EELEC = -44828.0336 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3263.9605 VIRIAL = 2217.9104 VOLUME = 114291.5997 Density = 1.0287 Ewald error estimate: 0.5625E-04 ------------------------------------------------------------------------------ NSTEP = 16250 TIME(PS) = 252.500 TEMP(K) = 299.50 PRESS = -68.8 Etot = -32197.2930 EKtot = 6892.8593 EPtot = -39090.1523 BOND = 153.8421 ANGLE = 356.8055 DIHED = 458.2260 1-4 NB = 174.3431 1-4 EEL = -333.1051 VDWAALS = 4711.5880 EELEC = -44611.8519 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3170.3706 VIRIAL = 3339.9733 VOLUME = 114198.1398 Density = 1.0295 Ewald error estimate: 0.2950E-04 ------------------------------------------------------------------------------ NSTEP = 16500 TIME(PS) = 253.000 TEMP(K) = 299.60 PRESS = 164.3 Etot = -32218.7144 EKtot = 6895.1514 EPtot = -39113.8658 BOND = 160.5195 ANGLE = 358.7278 DIHED = 465.2361 1-4 NB = 169.4375 1-4 EEL = -359.3422 VDWAALS = 4702.4174 EELEC = -44610.8619 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3168.8980 VIRIAL = 2763.9458 VOLUME = 114174.0011 Density = 1.0297 Ewald error estimate: 0.3640E-04 ------------------------------------------------------------------------------ NSTEP = 16750 TIME(PS) = 253.500 TEMP(K) = 300.50 PRESS = 3.6 Etot = -32452.1137 EKtot = 6915.8017 EPtot = -39367.9154 BOND = 141.9555 ANGLE = 337.3697 DIHED = 472.2348 1-4 NB = 166.9448 1-4 EEL = -335.1948 VDWAALS = 4817.8889 EELEC = -44969.1143 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3173.2519 VIRIAL = 3164.4533 VOLUME = 114197.2844 Density = 1.0295 Ewald error estimate: 0.5078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002484 0.01(Removed) NSTEP = 17000 TIME(PS) = 254.000 TEMP(K) = 297.34 PRESS = -190.9 Etot = -32522.4566 EKtot = 6843.1954 EPtot = -39365.6520 BOND = 158.3920 ANGLE = 320.9782 DIHED = 448.9417 1-4 NB = 168.4234 1-4 EEL = -357.1112 VDWAALS = 4718.2215 EELEC = -44823.4976 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3209.7366 VIRIAL = 3679.7282 VOLUME = 114034.2933 Density = 1.0310 Ewald error estimate: 0.5450E-04 ------------------------------------------------------------------------------ NSTEP = 17250 TIME(PS) = 254.500 TEMP(K) = 298.95 PRESS = 77.2 Etot = -32470.9194 EKtot = 6880.2280 EPtot = -39351.1473 BOND = 153.4358 ANGLE = 324.8903 DIHED = 454.7803 1-4 NB = 170.1521 1-4 EEL = -365.2467 VDWAALS = 4850.9892 EELEC = -44940.1482 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3209.3094 VIRIAL = 3019.4021 VOLUME = 113987.9528 Density = 1.0314 Ewald error estimate: 0.2004E-03 ------------------------------------------------------------------------------ NSTEP = 17500 TIME(PS) = 255.000 TEMP(K) = 296.86 PRESS = 319.8 Etot = -32519.1915 EKtot = 6832.1228 EPtot = -39351.3144 BOND = 148.9915 ANGLE = 328.3662 DIHED = 460.1731 1-4 NB = 167.0018 1-4 EEL = -349.2305 VDWAALS = 4914.0045 EELEC = -45020.6210 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3200.3674 VIRIAL = 2412.9015 VOLUME = 114031.8942 Density = 1.0310 Ewald error estimate: 0.3668E-04 ------------------------------------------------------------------------------ NSTEP = 17750 TIME(PS) = 255.500 TEMP(K) = 296.37 PRESS = 128.8 Etot = -32382.5766 EKtot = 6820.8481 EPtot = -39203.4247 BOND = 145.0897 ANGLE = 335.9260 DIHED = 441.6597 1-4 NB = 165.2531 1-4 EEL = -355.5011 VDWAALS = 4866.3537 EELEC = -44802.2057 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3256.5905 VIRIAL = 2939.2925 VOLUME = 114129.8739 Density = 1.0301 Ewald error estimate: 0.3028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.004180 0.03(Removed) NSTEP = 18000 TIME(PS) = 256.000 TEMP(K) = 300.47 PRESS = -15.2 Etot = -32329.6736 EKtot = 6915.2237 EPtot = -39244.8973 BOND = 154.8462 ANGLE = 323.7899 DIHED = 459.4452 1-4 NB = 172.8412 1-4 EEL = -354.6175 VDWAALS = 4725.7222 EELEC = -44726.9244 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3235.5401 VIRIAL = 3272.9099 VOLUME = 114001.9807 Density = 1.0313 Ewald error estimate: 0.1237E-03 ------------------------------------------------------------------------------ NSTEP = 18250 TIME(PS) = 256.500 TEMP(K) = 299.92 PRESS = -29.2 Etot = -32218.4733 EKtot = 6902.4855 EPtot = -39120.9589 BOND = 138.6168 ANGLE = 325.9247 DIHED = 469.1154 1-4 NB = 167.2997 1-4 EEL = -371.8955 VDWAALS = 4693.3724 EELEC = -44543.3923 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3231.4185 VIRIAL = 3303.1946 VOLUME = 113926.2546 Density = 1.0320 Ewald error estimate: 0.1311E-03 ------------------------------------------------------------------------------ NSTEP = 18500 TIME(PS) = 257.000 TEMP(K) = 298.63 PRESS = 304.7 Etot = -32379.5356 EKtot = 6872.8829 EPtot = -39252.4185 BOND = 136.5456 ANGLE = 345.1307 DIHED = 463.4325 1-4 NB = 163.4360 1-4 EEL = -370.7717 VDWAALS = 4871.3841 EELEC = -44861.5757 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3221.1081 VIRIAL = 2472.6776 VOLUME = 113781.0475 Density = 1.0333 Ewald error estimate: 0.7347E-04 ------------------------------------------------------------------------------ NSTEP = 18750 TIME(PS) = 257.500 TEMP(K) = 304.36 PRESS = 34.9 Etot = -32277.6447 EKtot = 7004.7188 EPtot = -39282.3635 BOND = 161.5264 ANGLE = 342.0996 DIHED = 457.4338 1-4 NB = 172.2180 1-4 EEL = -370.0992 VDWAALS = 4766.5566 EELEC = -44812.0987 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3289.5504 VIRIAL = 3203.8587 VOLUME = 113872.2984 Density = 1.0324 Ewald error estimate: 0.7409E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.005629 0.05(Removed) NSTEP = 19000 TIME(PS) = 258.000 TEMP(K) = 301.90 PRESS = 223.8 Etot = -32248.6904 EKtot = 6948.1967 EPtot = -39196.8870 BOND = 153.9542 ANGLE = 343.7291 DIHED = 453.2819 1-4 NB = 169.0709 1-4 EEL = -375.7265 VDWAALS = 4850.9605 EELEC = -44792.1570 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3214.9767 VIRIAL = 2664.3383 VOLUME = 113972.0116 Density = 1.0315 Ewald error estimate: 0.1275E-03 ------------------------------------------------------------------------------ NSTEP = 19250 TIME(PS) = 258.500 TEMP(K) = 302.77 PRESS = -110.7 Etot = -32246.6491 EKtot = 6968.1167 EPtot = -39214.7659 BOND = 162.7083 ANGLE = 323.7440 DIHED = 462.8020 1-4 NB = 170.5134 1-4 EEL = -358.0178 VDWAALS = 4615.2659 EELEC = -44591.7817 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3290.7260 VIRIAL = 3563.4148 VOLUME = 114113.0171 Density = 1.0303 Ewald error estimate: 0.8855E-04 ------------------------------------------------------------------------------ NSTEP = 19500 TIME(PS) = 259.000 TEMP(K) = 299.30 PRESS = 43.6 Etot = -32292.9337 EKtot = 6888.2274 EPtot = -39181.1611 BOND = 158.4871 ANGLE = 346.6004 DIHED = 458.8034 1-4 NB = 164.1411 1-4 EEL = -369.7557 VDWAALS = 4833.1126 EELEC = -44772.5498 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3215.2759 VIRIAL = 3107.9674 VOLUME = 114052.3395 Density = 1.0308 Ewald error estimate: 0.1905E-03 ------------------------------------------------------------------------------ NSTEP = 19750 TIME(PS) = 259.500 TEMP(K) = 301.06 PRESS = -224.6 Etot = -32383.6598 EKtot = 6928.8913 EPtot = -39312.5511 BOND = 160.9562 ANGLE = 342.1417 DIHED = 467.5963 1-4 NB = 164.9397 1-4 EEL = -390.5579 VDWAALS = 4695.3763 EELEC = -44753.0035 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3206.3600 VIRIAL = 3758.8947 VOLUME = 113959.0752 Density = 1.0317 Ewald error estimate: 0.1520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.005475 0.05(Removed) NSTEP = 20000 TIME(PS) = 260.000 TEMP(K) = 296.37 PRESS = -52.1 Etot = -32486.4043 EKtot = 6820.8740 EPtot = -39307.2784 BOND = 149.2381 ANGLE = 339.2876 DIHED = 464.3532 1-4 NB = 162.8066 1-4 EEL = -342.8461 VDWAALS = 4674.1461 EELEC = -44754.2638 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3193.4881 VIRIAL = 3321.5541 VOLUME = 113872.4162 Density = 1.0324 Ewald error estimate: 0.2175E-03 ------------------------------------------------------------------------------ NSTEP = 20250 TIME(PS) = 260.500 TEMP(K) = 298.77 PRESS = -5.3 Etot = -32375.5272 EKtot = 6876.0131 EPtot = -39251.5403 BOND = 167.7346 ANGLE = 303.0204 DIHED = 453.4336 1-4 NB = 173.5648 1-4 EEL = -343.4772 VDWAALS = 4823.6230 EELEC = -44829.4396 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3195.0858 VIRIAL = 3208.1843 VOLUME = 114025.9543 Density = 1.0311 Ewald error estimate: 0.2640E-03 ------------------------------------------------------------------------------ NSTEP = 20500 TIME(PS) = 261.000 TEMP(K) = 301.51 PRESS = -398.2 Etot = -32390.8433 EKtot = 6939.0373 EPtot = -39329.8806 BOND = 140.3376 ANGLE = 321.0253 DIHED = 459.8239 1-4 NB = 168.7374 1-4 EEL = -361.1780 VDWAALS = 4662.9049 EELEC = -44721.5317 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3239.9953 VIRIAL = 4219.2018 VOLUME = 113898.9163 Density = 1.0322 Ewald error estimate: 0.2370E-03 ------------------------------------------------------------------------------ NSTEP = 20750 TIME(PS) = 261.500 TEMP(K) = 299.65 PRESS = 64.9 Etot = -32374.4900 EKtot = 6896.3786 EPtot = -39270.8686 BOND = 166.0163 ANGLE = 347.5759 DIHED = 456.3183 1-4 NB = 174.9852 1-4 EEL = -364.0507 VDWAALS = 4765.4655 EELEC = -44817.1792 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3256.9582 VIRIAL = 3097.3075 VOLUME = 113849.0078 Density = 1.0327 Ewald error estimate: 0.9923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002769 0.01(Removed) NSTEP = 21000 TIME(PS) = 262.000 TEMP(K) = 302.82 PRESS = 117.4 Etot = -32144.9115 EKtot = 6969.2871 EPtot = -39114.1985 BOND = 178.1913 ANGLE = 344.5091 DIHED = 467.8935 1-4 NB = 164.5504 1-4 EEL = -374.0263 VDWAALS = 4726.2248 EELEC = -44621.5413 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3268.5520 VIRIAL = 2979.4544 VOLUME = 114058.7646 Density = 1.0308 Ewald error estimate: 0.1542E-03 ------------------------------------------------------------------------------ NSTEP = 21250 TIME(PS) = 262.500 TEMP(K) = 305.13 PRESS = 24.2 Etot = -32299.8214 EKtot = 7022.5210 EPtot = -39322.3424 BOND = 141.9662 ANGLE = 334.6536 DIHED = 463.4945 1-4 NB = 168.4699 1-4 EEL = -355.7827 VDWAALS = 4748.3562 EELEC = -44823.5001 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3300.4445 VIRIAL = 3240.7480 VOLUME = 114020.6717 Density = 1.0311 Ewald error estimate: 0.7215E-04 ------------------------------------------------------------------------------ NSTEP = 21500 TIME(PS) = 263.000 TEMP(K) = 300.50 PRESS = 213.5 Etot = -32266.3009 EKtot = 6915.9577 EPtot = -39182.2586 BOND = 150.7835 ANGLE = 342.2959 DIHED = 456.6723 1-4 NB = 175.1428 1-4 EEL = -359.1019 VDWAALS = 4793.7877 EELEC = -44741.8390 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3288.8044 VIRIAL = 2763.1117 VOLUME = 114059.7097 Density = 1.0307 Ewald error estimate: 0.1302E-04 ------------------------------------------------------------------------------ NSTEP = 21750 TIME(PS) = 263.500 TEMP(K) = 297.30 PRESS = 205.9 Etot = -32346.4269 EKtot = 6842.2716 EPtot = -39188.6985 BOND = 151.5582 ANGLE = 357.9007 DIHED = 454.1193 1-4 NB = 163.6664 1-4 EEL = -368.6313 VDWAALS = 4797.1596 EELEC = -44744.4715 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3208.7431 VIRIAL = 2700.2988 VOLUME = 114358.9002 Density = 1.0280 Ewald error estimate: 0.9882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000757 0.00(Removed) NSTEP = 22000 TIME(PS) = 264.000 TEMP(K) = 300.65 PRESS = 21.1 Etot = -32359.7826 EKtot = 6919.3032 EPtot = -39279.0858 BOND = 143.0553 ANGLE = 334.4284 DIHED = 461.5476 1-4 NB = 165.7414 1-4 EEL = -347.7261 VDWAALS = 4670.5219 EELEC = -44706.6543 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3183.6514 VIRIAL = 3131.5660 VOLUME = 114320.1459 Density = 1.0284 Ewald error estimate: 0.6701E-04 ------------------------------------------------------------------------------ NSTEP = 22250 TIME(PS) = 264.500 TEMP(K) = 297.86 PRESS = -123.5 Etot = -32378.2497 EKtot = 6855.0389 EPtot = -39233.2886 BOND = 150.5823 ANGLE = 326.5701 DIHED = 449.1277 1-4 NB = 164.7755 1-4 EEL = -355.1085 VDWAALS = 4724.7324 EELEC = -44693.9682 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3200.9294 VIRIAL = 3505.2895 VOLUME = 114100.9897 Density = 1.0304 Ewald error estimate: 0.1705E-03 ------------------------------------------------------------------------------ NSTEP = 22500 TIME(PS) = 265.000 TEMP(K) = 301.29 PRESS = 169.2 Etot = -32346.3852 EKtot = 6933.9778 EPtot = -39280.3631 BOND = 156.3986 ANGLE = 345.2656 DIHED = 460.6779 1-4 NB = 167.2926 1-4 EEL = -368.7815 VDWAALS = 4792.8002 EELEC = -44834.0164 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3271.8269 VIRIAL = 2855.1219 VOLUME = 114088.9061 Density = 1.0305 Ewald error estimate: 0.8106E-05 ------------------------------------------------------------------------------ NSTEP = 22750 TIME(PS) = 265.500 TEMP(K) = 301.13 PRESS = -277.1 Etot = -32363.1737 EKtot = 6930.4033 EPtot = -39293.5769 BOND = 148.4781 ANGLE = 342.3113 DIHED = 468.8910 1-4 NB = 164.2427 1-4 EEL = -370.0561 VDWAALS = 4642.2295 EELEC = -44689.6736 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3219.6883 VIRIAL = 3901.7082 VOLUME = 114005.5719 Density = 1.0312 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002558 0.01(Removed) NSTEP = 23000 TIME(PS) = 266.000 TEMP(K) = 295.92 PRESS = -484.1 Etot = -32448.9636 EKtot = 6810.5085 EPtot = -39259.4721 BOND = 140.8846 ANGLE = 331.4236 DIHED = 461.5189 1-4 NB = 175.5849 1-4 EEL = -348.4670 VDWAALS = 4671.1832 EELEC = -44691.6003 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3229.7186 VIRIAL = 4419.3132 VOLUME = 113800.7868 Density = 1.0331 Ewald error estimate: 0.6884E-04 ------------------------------------------------------------------------------ NSTEP = 23250 TIME(PS) = 266.500 TEMP(K) = 296.19 PRESS = 40.8 Etot = -32425.5407 EKtot = 6816.6170 EPtot = -39242.1577 BOND = 149.8155 ANGLE = 332.3640 DIHED = 455.8812 1-4 NB = 165.6873 1-4 EEL = -386.8399 VDWAALS = 4767.9653 EELEC = -44727.0310 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3174.5494 VIRIAL = 3074.3436 VOLUME = 113765.5105 Density = 1.0334 Ewald error estimate: 0.3542E-04 ------------------------------------------------------------------------------ NSTEP = 23500 TIME(PS) = 267.000 TEMP(K) = 300.55 PRESS = -2.3 Etot = -32429.8890 EKtot = 6917.1188 EPtot = -39347.0078 BOND = 150.1062 ANGLE = 327.6072 DIHED = 475.8516 1-4 NB = 167.8821 1-4 EEL = -388.5094 VDWAALS = 4818.9797 EELEC = -44898.9252 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3240.9908 VIRIAL = 3246.6773 VOLUME = 113765.2192 Density = 1.0334 Ewald error estimate: 0.1035E-03 ------------------------------------------------------------------------------ NSTEP = 23750 TIME(PS) = 267.500 TEMP(K) = 298.21 PRESS = -302.8 Etot = -32372.1044 EKtot = 6863.1981 EPtot = -39235.3025 BOND = 154.7764 ANGLE = 325.2711 DIHED = 466.5534 1-4 NB = 174.0676 1-4 EEL = -368.8067 VDWAALS = 4585.9108 EELEC = -44573.0751 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3189.0486 VIRIAL = 3933.5996 VOLUME = 113881.2325 Density = 1.0324 Ewald error estimate: 0.9661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.006517 0.07(Removed) NSTEP = 24000 TIME(PS) = 268.000 TEMP(K) = 299.18 PRESS = 30.0 Etot = -32444.6726 EKtot = 6885.6177 EPtot = -39330.2903 BOND = 158.7607 ANGLE = 328.5950 DIHED = 472.6996 1-4 NB = 160.1802 1-4 EEL = -360.1240 VDWAALS = 4787.6332 EELEC = -44878.0349 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3196.7296 VIRIAL = 3123.0739 VOLUME = 113788.9813 Density = 1.0332 Ewald error estimate: 0.1627E-03 ------------------------------------------------------------------------------ NSTEP = 24250 TIME(PS) = 268.500 TEMP(K) = 298.16 PRESS = -228.7 Etot = -32521.8191 EKtot = 6862.0176 EPtot = -39383.8367 BOND = 148.4813 ANGLE = 339.9785 DIHED = 453.2871 1-4 NB = 168.7089 1-4 EEL = -358.3867 VDWAALS = 4754.0457 EELEC = -44889.9516 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3180.0585 VIRIAL = 3742.6115 VOLUME = 113924.9335 Density = 1.0320 Ewald error estimate: 0.1241E-03 ------------------------------------------------------------------------------ NSTEP = 24500 TIME(PS) = 269.000 TEMP(K) = 303.51 PRESS = -19.4 Etot = -32530.3656 EKtot = 6985.0856 EPtot = -39515.4512 BOND = 131.0136 ANGLE = 337.4127 DIHED = 457.8015 1-4 NB = 164.6066 1-4 EEL = -366.6856 VDWAALS = 4749.8733 EELEC = -44989.4733 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3287.7289 VIRIAL = 3335.3140 VOLUME = 113893.2562 Density = 1.0323 Ewald error estimate: 0.6544E-04 ------------------------------------------------------------------------------ NSTEP = 24750 TIME(PS) = 269.500 TEMP(K) = 299.31 PRESS = -271.2 Etot = -32531.9431 EKtot = 6888.4455 EPtot = -39420.3885 BOND = 155.4492 ANGLE = 327.0461 DIHED = 471.9033 1-4 NB = 167.2693 1-4 EEL = -365.8426 VDWAALS = 4696.2452 EELEC = -44872.4589 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3243.2325 VIRIAL = 3909.2411 VOLUME = 113747.0932 Density = 1.0336 Ewald error estimate: 0.8560E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.003826 0.02(Removed) NSTEP = 25000 TIME(PS) = 270.000 TEMP(K) = 303.13 PRESS = 89.3 Etot = -32404.5581 EKtot = 6976.3374 EPtot = -39380.8955 BOND = 151.5766 ANGLE = 324.3753 DIHED = 459.5400 1-4 NB = 177.2796 1-4 EEL = -364.1553 VDWAALS = 4693.8206 EELEC = -44823.3323 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3262.2770 VIRIAL = 3043.1599 VOLUME = 113701.1932 Density = 1.0340 Ewald error estimate: 0.6432E-04 ------------------------------------------------------------------------------ NSTEP = 25250 TIME(PS) = 270.500 TEMP(K) = 303.96 PRESS = 92.2 Etot = -32344.5381 EKtot = 6995.6179 EPtot = -39340.1560 BOND = 160.0035 ANGLE = 319.8621 DIHED = 465.4227 1-4 NB = 171.6328 1-4 EEL = -373.6417 VDWAALS = 4742.8877 EELEC = -44826.3232 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3255.5908 VIRIAL = 3028.9451 VOLUME = 113812.7006 Density = 1.0330 Ewald error estimate: 0.1002E-03 ------------------------------------------------------------------------------ NSTEP = 25500 TIME(PS) = 271.000 TEMP(K) = 300.60 PRESS = 131.7 Etot = -32338.3208 EKtot = 6918.2224 EPtot = -39256.5432 BOND = 153.8460 ANGLE = 337.7449 DIHED = 460.4794 1-4 NB = 169.8716 1-4 EEL = -389.6708 VDWAALS = 4808.0374 EELEC = -44796.8517 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3278.6151 VIRIAL = 2954.7138 VOLUME = 113934.9691 Density = 1.0319 Ewald error estimate: 0.1870E-04 ------------------------------------------------------------------------------ NSTEP = 25750 TIME(PS) = 271.500 TEMP(K) = 302.80 PRESS = 52.8 Etot = -32197.9902 EKtot = 6968.8676 EPtot = -39166.8578 BOND = 155.7193 ANGLE = 343.4415 DIHED = 468.5945 1-4 NB = 167.3006 1-4 EEL = -363.4815 VDWAALS = 4714.5801 EELEC = -44653.0123 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3239.9296 VIRIAL = 3109.9506 VOLUME = 114065.9905 Density = 1.0307 Ewald error estimate: 0.5338E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.005786 0.05(Removed) NSTEP = 26000 TIME(PS) = 272.000 TEMP(K) = 303.34 PRESS = -136.4 Etot = -32119.4457 EKtot = 6981.2410 EPtot = -39100.6867 BOND = 147.7390 ANGLE = 339.8803 DIHED = 466.5540 1-4 NB = 168.6881 1-4 EEL = -364.1164 VDWAALS = 4629.9707 EELEC = -44489.4024 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3333.7976 VIRIAL = 3669.7228 VOLUME = 114038.7569 Density = 1.0309 Ewald error estimate: 0.7083E-04 ------------------------------------------------------------------------------ NSTEP = 26250 TIME(PS) = 272.500 TEMP(K) = 302.21 PRESS = 22.9 Etot = -32047.9204 EKtot = 6955.2032 EPtot = -39003.1236 BOND = 136.5524 ANGLE = 336.0885 DIHED = 457.9719 1-4 NB = 174.8742 1-4 EEL = -364.4266 VDWAALS = 4581.4874 EELEC = -44325.6715 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3213.0064 VIRIAL = 3156.6458 VOLUME = 114097.1566 Density = 1.0304 Ewald error estimate: 0.6930E-04 ------------------------------------------------------------------------------ NSTEP = 26500 TIME(PS) = 273.000 TEMP(K) = 304.67 PRESS = -141.1 Etot = -32116.0571 EKtot = 7011.8091 EPtot = -39127.8663 BOND = 164.3462 ANGLE = 306.7262 DIHED = 475.8649 1-4 NB = 164.7518 1-4 EEL = -352.7477 VDWAALS = 4636.2041 EELEC = -44523.0117 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3283.6614 VIRIAL = 3630.8372 VOLUME = 113987.4573 Density = 1.0314 Ewald error estimate: 0.5077E-04 ------------------------------------------------------------------------------ NSTEP = 26750 TIME(PS) = 273.500 TEMP(K) = 304.00 PRESS = -167.2 Etot = -32153.2560 EKtot = 6996.3799 EPtot = -39149.6359 BOND = 158.8777 ANGLE = 324.9142 DIHED = 467.0190 1-4 NB = 159.7491 1-4 EEL = -356.1774 VDWAALS = 4609.3695 EELEC = -44513.3879 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3277.1520 VIRIAL = 3688.2838 VOLUME = 113900.7012 Density = 1.0322 Ewald error estimate: 0.5517E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.006701 0.07(Removed) NSTEP = 27000 TIME(PS) = 274.000 TEMP(K) = 304.81 PRESS = 468.3 Etot = -32144.6446 EKtot = 7015.0300 EPtot = -39159.6746 BOND = 156.1947 ANGLE = 322.1884 DIHED = 472.5466 1-4 NB = 168.2378 1-4 EEL = -351.0437 VDWAALS = 4869.4843 EELEC = -44797.2827 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3320.6251 VIRIAL = 2167.7048 VOLUME = 114019.9436 Density = 1.0311 Ewald error estimate: 0.7914E-04 ------------------------------------------------------------------------------ NSTEP = 27250 TIME(PS) = 274.500 TEMP(K) = 299.89 PRESS = 66.7 Etot = -32249.5928 EKtot = 6901.8553 EPtot = -39151.4481 BOND = 177.2706 ANGLE = 336.9832 DIHED = 474.6838 1-4 NB = 170.9722 1-4 EEL = -362.9542 VDWAALS = 4707.7127 EELEC = -44656.1164 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3256.2886 VIRIAL = 3091.9135 VOLUME = 114123.3334 Density = 1.0302 Ewald error estimate: 0.1731E-03 ------------------------------------------------------------------------------ NSTEP = 27500 TIME(PS) = 275.000 TEMP(K) = 304.42 PRESS = -145.1 Etot = -32263.4868 EKtot = 7006.2168 EPtot = -39269.7036 BOND = 162.3354 ANGLE = 343.3088 DIHED = 454.4468 1-4 NB = 160.4703 1-4 EEL = -366.6898 VDWAALS = 4680.6159 EELEC = -44704.1909 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3243.9072 VIRIAL = 3600.9327 VOLUME = 113989.6260 Density = 1.0314 Ewald error estimate: 0.2442E-04 ------------------------------------------------------------------------------ NSTEP = 27750 TIME(PS) = 275.500 TEMP(K) = 299.30 PRESS = -38.3 Etot = -32267.6528 EKtot = 6888.3779 EPtot = -39156.0307 BOND = 149.4547 ANGLE = 338.1245 DIHED = 468.7818 1-4 NB = 164.3529 1-4 EEL = -343.3637 VDWAALS = 4742.3619 EELEC = -44675.7427 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3146.2492 VIRIAL = 3240.5601 VOLUME = 113929.7438 Density = 1.0319 Ewald error estimate: 0.7546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.007328 0.08(Removed) NSTEP = 28000 TIME(PS) = 276.000 TEMP(K) = 302.63 PRESS = 154.3 Etot = -32130.4687 EKtot = 6964.8498 EPtot = -39095.3185 BOND = 160.9707 ANGLE = 332.8740 DIHED = 456.2076 1-4 NB = 170.9267 1-4 EEL = -357.9463 VDWAALS = 4803.3428 EELEC = -44661.6941 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3234.1948 VIRIAL = 2854.2930 VOLUME = 114010.1574 Density = 1.0312 Ewald error estimate: 0.1841E-03 ------------------------------------------------------------------------------ NSTEP = 28250 TIME(PS) = 276.500 TEMP(K) = 300.57 PRESS = 413.1 Etot = -32248.8074 EKtot = 6917.5390 EPtot = -39166.3464 BOND = 158.3892 ANGLE = 344.9307 DIHED = 472.1626 1-4 NB = 166.8586 1-4 EEL = -368.2072 VDWAALS = 4940.6334 EELEC = -44881.1137 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3215.4268 VIRIAL = 2196.7738 VOLUME = 114208.8591 Density = 1.0294 Ewald error estimate: 0.7651E-05 ------------------------------------------------------------------------------ NSTEP = 28500 TIME(PS) = 277.000 TEMP(K) = 297.14 PRESS = -284.0 Etot = -32278.7766 EKtot = 6838.6052 EPtot = -39117.3818 BOND = 148.8483 ANGLE = 355.3066 DIHED = 482.5974 1-4 NB = 168.8603 1-4 EEL = -371.0852 VDWAALS = 4577.5592 EELEC = -44479.4685 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3180.7505 VIRIAL = 3880.9180 VOLUME = 114198.7392 Density = 1.0295 Ewald error estimate: 0.4482E-04 ------------------------------------------------------------------------------ NSTEP = 28750 TIME(PS) = 277.500 TEMP(K) = 302.77 PRESS = 203.9 Etot = -32287.9820 EKtot = 6968.1525 EPtot = -39256.1345 BOND = 161.9349 ANGLE = 319.3495 DIHED = 459.2385 1-4 NB = 172.8112 1-4 EEL = -359.3186 VDWAALS = 4870.7248 EELEC = -44880.8748 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3216.7005 VIRIAL = 2714.7477 VOLUME = 114029.0733 Density = 1.0310 Ewald error estimate: 0.1458E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.004644 0.03(Removed) NSTEP = 29000 TIME(PS) = 278.000 TEMP(K) = 304.78 PRESS = 228.0 Etot = -32242.0231 EKtot = 7014.3199 EPtot = -39256.3430 BOND = 160.2309 ANGLE = 333.2796 DIHED = 465.0309 1-4 NB = 169.4460 1-4 EEL = -370.1702 VDWAALS = 4845.0788 EELEC = -44859.2390 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3247.3353 VIRIAL = 2686.1478 VOLUME = 114016.5393 Density = 1.0311 Ewald error estimate: 0.1386E-03 ------------------------------------------------------------------------------ NSTEP = 29250 TIME(PS) = 278.500 TEMP(K) = 304.48 PRESS = 82.3 Etot = -32283.0539 EKtot = 7007.5086 EPtot = -39290.5624 BOND = 152.0443 ANGLE = 367.2816 DIHED = 469.1121 1-4 NB = 169.6694 1-4 EEL = -362.2141 VDWAALS = 4739.2789 EELEC = -44825.7345 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3293.0390 VIRIAL = 3090.3584 VOLUME = 114014.5854 Density = 1.0312 Ewald error estimate: 0.1154E-03 ------------------------------------------------------------------------------ NSTEP = 29500 TIME(PS) = 279.000 TEMP(K) = 300.56 PRESS = -222.6 Etot = -32211.1550 EKtot = 6917.2474 EPtot = -39128.4024 BOND = 154.1376 ANGLE = 350.6328 DIHED = 481.1907 1-4 NB = 169.0123 1-4 EEL = -378.0390 VDWAALS = 4566.4923 EELEC = -44471.8291 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3218.4944 VIRIAL = 3766.3923 VOLUME = 114010.7549 Density = 1.0312 Ewald error estimate: 0.1055E-03 ------------------------------------------------------------------------------ NSTEP = 29750 TIME(PS) = 279.500 TEMP(K) = 303.10 PRESS = -185.3 Etot = -32218.9648 EKtot = 6975.7384 EPtot = -39194.7032 BOND = 156.5876 ANGLE = 323.1653 DIHED = 468.3839 1-4 NB = 171.5773 1-4 EEL = -373.3492 VDWAALS = 4524.7497 EELEC = -44465.8177 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3235.0696 VIRIAL = 3690.6786 VOLUME = 113876.8536 Density = 1.0324 Ewald error estimate: 0.9492E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.004741 0.03(Removed) NSTEP = 30000 TIME(PS) = 280.000 TEMP(K) = 305.14 PRESS = 231.6 Etot = -32140.8068 EKtot = 7022.6865 EPtot = -39163.4933 BOND = 142.8005 ANGLE = 320.7314 DIHED = 469.3131 1-4 NB = 175.3562 1-4 EEL = -352.6541 VDWAALS = 4849.3757 EELEC = -44768.4159 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3329.2586 VIRIAL = 2759.8806 VOLUME = 113877.1380 Density = 1.0324 Ewald error estimate: 0.4461E-04 ------------------------------------------------------------------------------ NSTEP = 30250 TIME(PS) = 280.500 TEMP(K) = 305.62 PRESS = -76.6 Etot = -32129.0533 EKtot = 7033.7753 EPtot = -39162.8285 BOND = 176.9297 ANGLE = 331.7658 DIHED = 461.8107 1-4 NB = 164.2458 1-4 EEL = -343.2988 VDWAALS = 4691.8634 EELEC = -44646.1451 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3290.7192 VIRIAL = 3479.2823 VOLUME = 114009.8011 Density = 1.0312 Ewald error estimate: 0.5524E-04 ------------------------------------------------------------------------------ NSTEP = 30500 TIME(PS) = 281.000 TEMP(K) = 305.59 PRESS = 236.3 Etot = -32135.7368 EKtot = 7033.0953 EPtot = -39168.8322 BOND = 159.1716 ANGLE = 348.2785 DIHED = 460.9450 1-4 NB = 169.2297 1-4 EEL = -348.7988 VDWAALS = 4745.9012 EELEC = -44703.5594 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3326.9965 VIRIAL = 2743.9454 VOLUME = 114276.3462 Density = 1.0288 Ewald error estimate: 0.1562E-03 ------------------------------------------------------------------------------ NSTEP = 30750 TIME(PS) = 281.500 TEMP(K) = 304.07 PRESS = 123.4 Etot = -32014.5177 EKtot = 6998.1672 EPtot = -39012.6849 BOND = 160.3179 ANGLE = 335.7609 DIHED = 471.5606 1-4 NB = 163.3863 1-4 EEL = -379.6516 VDWAALS = 4662.0693 EELEC = -44426.1282 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3249.3136 VIRIAL = 2944.5985 VOLUME = 114407.8355 Density = 1.0276 Ewald error estimate: 0.4881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.006558 0.07(Removed) NSTEP = 31000 TIME(PS) = 282.000 TEMP(K) = 303.69 PRESS = -36.4 Etot = -32075.2023 EKtot = 6989.3880 EPtot = -39064.5903 BOND = 147.8070 ANGLE = 348.2569 DIHED = 480.4198 1-4 NB = 156.3026 1-4 EEL = -362.4209 VDWAALS = 4658.1379 EELEC = -44493.0936 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3217.7880 VIRIAL = 3307.7293 VOLUME = 114447.3103 Density = 1.0273 Ewald error estimate: 0.3633E-04 ------------------------------------------------------------------------------ NSTEP = 31250 TIME(PS) = 282.500 TEMP(K) = 297.66 PRESS = -249.8 Etot = -32226.6541 EKtot = 6850.5459 EPtot = -39077.2000 BOND = 156.8835 ANGLE = 325.6393 DIHED = 469.6538 1-4 NB = 169.0501 1-4 EEL = -354.3744 VDWAALS = 4648.8119 EELEC = -44492.8643 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3141.2926 VIRIAL = 3757.6020 VOLUME = 114287.7538 Density = 1.0287 Ewald error estimate: 0.1074E-03 ------------------------------------------------------------------------------ NSTEP = 31500 TIME(PS) = 283.000 TEMP(K) = 297.40 PRESS = -11.0 Etot = -32295.6965 EKtot = 6844.6448 EPtot = -39140.3413 BOND = 151.8037 ANGLE = 350.4265 DIHED = 452.0708 1-4 NB = 170.0406 1-4 EEL = -359.1956 VDWAALS = 4707.6015 EELEC = -44613.0887 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3154.7002 VIRIAL = 3181.9263 VOLUME = 114168.9675 Density = 1.0298 Ewald error estimate: 0.4378E-04 ------------------------------------------------------------------------------ NSTEP = 31750 TIME(PS) = 283.500 TEMP(K) = 300.21 PRESS = 40.8 Etot = -32283.4907 EKtot = 6909.3035 EPtot = -39192.7942 BOND = 156.9034 ANGLE = 341.1671 DIHED = 471.8075 1-4 NB = 174.8644 1-4 EEL = -357.5914 VDWAALS = 4742.3078 EELEC = -44722.2530 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3219.2096 VIRIAL = 3118.6404 VOLUME = 114200.9529 Density = 1.0295 Ewald error estimate: 0.1548E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.008740 0.12(Removed) NSTEP = 32000 TIME(PS) = 284.000 TEMP(K) = 294.28 PRESS = 115.3 Etot = -32343.4964 EKtot = 6772.7532 EPtot = -39116.2496 BOND = 171.3391 ANGLE = 358.3401 DIHED = 461.0575 1-4 NB = 160.3936 1-4 EEL = -356.7518 VDWAALS = 4685.2555 EELEC = -44595.8836 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3174.7263 VIRIAL = 2890.5959 VOLUME = 114157.0720 Density = 1.0299 Ewald error estimate: 0.2036E-04 ------------------------------------------------------------------------------ NSTEP = 32250 TIME(PS) = 284.500 TEMP(K) = 300.88 PRESS = 270.6 Etot = -32308.0600 EKtot = 6924.5895 EPtot = -39232.6494 BOND = 143.9546 ANGLE = 329.4549 DIHED = 464.1144 1-4 NB = 180.1595 1-4 EEL = -341.8696 VDWAALS = 4790.1566 EELEC = -44798.6198 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3221.2751 VIRIAL = 2554.7412 VOLUME = 114089.1638 Density = 1.0305 Ewald error estimate: 0.1021E-03 ------------------------------------------------------------------------------ NSTEP = 32500 TIME(PS) = 285.000 TEMP(K) = 300.16 PRESS = -101.1 Etot = -32359.4076 EKtot = 6908.1268 EPtot = -39267.5343 BOND = 165.9491 ANGLE = 361.9330 DIHED = 484.2460 1-4 NB = 169.9886 1-4 EEL = -362.6236 VDWAALS = 4750.4949 EELEC = -44837.5225 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3200.6644 VIRIAL = 3449.8000 VOLUME = 114096.4844 Density = 1.0304 Ewald error estimate: 0.9111E-04 ------------------------------------------------------------------------------ NSTEP = 32750 TIME(PS) = 285.500 TEMP(K) = 300.52 PRESS = 240.6 Etot = -32234.9151 EKtot = 6916.4735 EPtot = -39151.3886 BOND = 154.7028 ANGLE = 366.1408 DIHED = 477.4354 1-4 NB = 171.0560 1-4 EEL = -354.3915 VDWAALS = 4912.9683 EELEC = -44879.3004 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3206.3608 VIRIAL = 2613.1862 VOLUME = 114203.3058 Density = 1.0294 Ewald error estimate: 0.1273E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.003267 0.02(Removed) NSTEP = 33000 TIME(PS) = 286.000 TEMP(K) = 301.78 PRESS = 114.0 Etot = -32214.3275 EKtot = 6945.2570 EPtot = -39159.5845 BOND = 156.5868 ANGLE = 342.0868 DIHED = 475.3230 1-4 NB = 165.0781 1-4 EEL = -381.7319 VDWAALS = 4661.6700 EELEC = -44578.5974 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3223.8566 VIRIAL = 2942.5098 VOLUME = 114260.6733 Density = 1.0289 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ NSTEP = 33250 TIME(PS) = 286.500 TEMP(K) = 300.20 PRESS = -241.0 Etot = -32170.5934 EKtot = 6909.0625 EPtot = -39079.6559 BOND = 168.8632 ANGLE = 330.6861 DIHED = 475.1087 1-4 NB = 160.8895 1-4 EEL = -368.3170 VDWAALS = 4603.1952 EELEC = -44450.0816 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3261.6698 VIRIAL = 3856.3938 VOLUME = 114303.4694 Density = 1.0285 Ewald error estimate: 0.4238E-04 ------------------------------------------------------------------------------ NSTEP = 33500 TIME(PS) = 287.000 TEMP(K) = 300.21 PRESS = -199.2 Etot = -32284.4601 EKtot = 6909.2437 EPtot = -39193.7038 BOND = 153.4764 ANGLE = 332.6696 DIHED = 466.3877 1-4 NB = 158.3581 1-4 EEL = -371.4845 VDWAALS = 4650.4272 EELEC = -44583.5385 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3258.9435 VIRIAL = 3749.8145 VOLUME = 114143.1868 Density = 1.0300 Ewald error estimate: 0.3370E-05 ------------------------------------------------------------------------------ NSTEP = 33750 TIME(PS) = 287.500 TEMP(K) = 305.51 PRESS = -52.7 Etot = -32165.0064 EKtot = 7031.1609 EPtot = -39196.1673 BOND = 165.8817 ANGLE = 338.2949 DIHED = 471.5859 1-4 NB = 174.6868 1-4 EEL = -364.6304 VDWAALS = 4674.3724 EELEC = -44656.3586 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3278.6025 VIRIAL = 3408.2977 VOLUME = 114060.8552 Density = 1.0307 Ewald error estimate: 0.5395E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.004570 0.03(Removed) NSTEP = 34000 TIME(PS) = 288.000 TEMP(K) = 302.39 PRESS = -278.1 Etot = -32128.8856 EKtot = 6959.5133 EPtot = -39088.3989 BOND = 134.3088 ANGLE = 319.3109 DIHED = 482.1222 1-4 NB = 177.9311 1-4 EEL = -345.2558 VDWAALS = 4694.3085 EELEC = -44551.1247 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3253.7592 VIRIAL = 3939.4357 VOLUME = 114187.7255 Density = 1.0296 Ewald error estimate: 0.1718E-04 ------------------------------------------------------------------------------ NSTEP = 34250 TIME(PS) = 288.500 TEMP(K) = 296.50 PRESS = -76.4 Etot = -32317.9821 EKtot = 6823.7335 EPtot = -39141.7156 BOND = 155.1496 ANGLE = 332.2207 DIHED = 467.5264 1-4 NB = 171.7163 1-4 EEL = -326.6359 VDWAALS = 4727.8757 EELEC = -44669.5685 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3241.1708 VIRIAL = 3429.6321 VOLUME = 114192.5093 Density = 1.0295 Ewald error estimate: 0.1292E-03 ------------------------------------------------------------------------------ NSTEP = 34500 TIME(PS) = 289.000 TEMP(K) = 299.20 PRESS = -183.0 Etot = -32247.6249 EKtot = 6886.0835 EPtot = -39133.7084 BOND = 166.8470 ANGLE = 345.4278 DIHED = 467.7503 1-4 NB = 168.8525 1-4 EEL = -347.9678 VDWAALS = 4550.1847 EELEC = -44484.8029 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3256.3308 VIRIAL = 3707.3227 VOLUME = 114149.0897 Density = 1.0299 Ewald error estimate: 0.1883E-03 ------------------------------------------------------------------------------ NSTEP = 34750 TIME(PS) = 289.500 TEMP(K) = 301.62 PRESS = 22.0 Etot = -32227.2966 EKtot = 6941.6867 EPtot = -39168.9833 BOND = 148.8430 ANGLE = 333.4175 DIHED = 462.0088 1-4 NB = 176.8543 1-4 EEL = -350.4338 VDWAALS = 4686.3830 EELEC = -44626.0560 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3252.0594 VIRIAL = 3197.7715 VOLUME = 114140.6079 Density = 1.0300 Ewald error estimate: 0.3406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.001625 0.00(Removed) NSTEP = 35000 TIME(PS) = 290.000 TEMP(K) = 300.07 PRESS = 226.4 Etot = -32160.7146 EKtot = 6905.9500 EPtot = -39066.6646 BOND = 169.9627 ANGLE = 347.2383 DIHED = 470.9248 1-4 NB = 162.5477 1-4 EEL = -360.2517 VDWAALS = 4790.3699 EELEC = -44647.4563 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3238.4213 VIRIAL = 2680.2654 VOLUME = 114162.9314 Density = 1.0298 Ewald error estimate: 0.1240E-03 ------------------------------------------------------------------------------ NSTEP = 35250 TIME(PS) = 290.500 TEMP(K) = 302.22 PRESS = -104.0 Etot = -32188.4432 EKtot = 6955.5682 EPtot = -39144.0113 BOND = 153.6725 ANGLE = 344.0307 DIHED = 468.5956 1-4 NB = 172.8423 1-4 EEL = -359.6998 VDWAALS = 4665.7837 EELEC = -44589.2363 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3225.9007 VIRIAL = 3482.2771 VOLUME = 114200.1856 Density = 1.0295 Ewald error estimate: 0.2324E-04 ------------------------------------------------------------------------------ NSTEP = 35500 TIME(PS) = 291.000 TEMP(K) = 301.16 PRESS = -19.5 Etot = -32135.5844 EKtot = 6931.0140 EPtot = -39066.5984 BOND = 164.8940 ANGLE = 343.1114 DIHED = 470.3281 1-4 NB = 169.8918 1-4 EEL = -373.3278 VDWAALS = 4772.9716 EELEC = -44614.4675 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3242.5764 VIRIAL = 3290.7616 VOLUME = 114306.9986 Density = 1.0285 Ewald error estimate: 0.8571E-04 ------------------------------------------------------------------------------ NSTEP = 35750 TIME(PS) = 291.500 TEMP(K) = 306.75 PRESS = -437.6 Etot = -32070.8850 EKtot = 7059.8497 EPtot = -39130.7348 BOND = 155.9280 ANGLE = 337.0785 DIHED = 454.1939 1-4 NB = 168.7269 1-4 EEL = -363.2729 VDWAALS = 4559.0227 EELEC = -44442.4118 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3298.2857 VIRIAL = 4376.7116 VOLUME = 114148.1407 Density = 1.0299 Ewald error estimate: 0.3702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.007028 0.08(Removed) NSTEP = 36000 TIME(PS) = 292.000 TEMP(K) = 302.91 PRESS = -157.7 Etot = -32068.7923 EKtot = 6971.2884 EPtot = -39040.0807 BOND = 170.0938 ANGLE = 352.0659 DIHED = 463.5700 1-4 NB = 161.6126 1-4 EEL = -353.9049 VDWAALS = 4582.5066 EELEC = -44416.0246 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3239.5058 VIRIAL = 3627.6181 VOLUME = 113979.9003 Density = 1.0315 Ewald error estimate: 0.7395E-04 ------------------------------------------------------------------------------ NSTEP = 36250 TIME(PS) = 292.500 TEMP(K) = 303.45 PRESS = -116.0 Etot = -32130.2834 EKtot = 6983.8053 EPtot = -39114.0887 BOND = 154.6217 ANGLE = 316.9563 DIHED = 464.0186 1-4 NB = 169.7510 1-4 EEL = -338.9143 VDWAALS = 4610.8312 EELEC = -44491.3532 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3240.4840 VIRIAL = 3525.8571 VOLUME = 113894.6425 Density = 1.0322 Ewald error estimate: 0.9856E-05 ------------------------------------------------------------------------------ NSTEP = 36500 TIME(PS) = 293.000 TEMP(K) = 301.36 PRESS = -53.0 Etot = -32175.2208 EKtot = 6935.7906 EPtot = -39111.0114 BOND = 157.6452 ANGLE = 372.5505 DIHED = 460.0931 1-4 NB = 174.2483 1-4 EEL = -366.4452 VDWAALS = 4693.8778 EELEC = -44602.9810 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3264.5591 VIRIAL = 3394.8950 VOLUME = 113931.0815 Density = 1.0319 Ewald error estimate: 0.8311E-04 ------------------------------------------------------------------------------ NSTEP = 36750 TIME(PS) = 293.500 TEMP(K) = 299.36 PRESS = -74.6 Etot = -32296.8109 EKtot = 6889.5546 EPtot = -39186.3655 BOND = 153.0693 ANGLE = 343.4145 DIHED = 456.7498 1-4 NB = 166.6141 1-4 EEL = -355.7178 VDWAALS = 4678.6432 EELEC = -44629.1387 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3259.4407 VIRIAL = 3443.2175 VOLUME = 114091.2022 Density = 1.0305 Ewald error estimate: 0.7361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002244 0.01(Removed) NSTEP = 37000 TIME(PS) = 294.000 TEMP(K) = 301.63 PRESS = -125.5 Etot = -32285.2098 EKtot = 6941.8450 EPtot = -39227.0548 BOND = 158.9026 ANGLE = 339.8862 DIHED = 452.2341 1-4 NB = 164.9258 1-4 EEL = -351.1503 VDWAALS = 4718.5285 EELEC = -44710.3818 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3233.9722 VIRIAL = 3542.6737 VOLUME = 113902.6814 Density = 1.0322 Ewald error estimate: 0.1423E-05 ------------------------------------------------------------------------------ NSTEP = 37250 TIME(PS) = 294.500 TEMP(K) = 301.65 PRESS = 28.2 Etot = -32329.2079 EKtot = 6942.4465 EPtot = -39271.6544 BOND = 143.0758 ANGLE = 353.9846 DIHED = 462.8624 1-4 NB = 169.2049 1-4 EEL = -369.5353 VDWAALS = 4797.9208 EELEC = -44829.1676 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3257.5740 VIRIAL = 3188.1079 VOLUME = 113911.9680 Density = 1.0321 Ewald error estimate: 0.1646E-03 ------------------------------------------------------------------------------ NSTEP = 37500 TIME(PS) = 295.000 TEMP(K) = 300.22 PRESS = -8.0 Etot = -32514.8926 EKtot = 6909.5475 EPtot = -39424.4402 BOND = 146.9089 ANGLE = 335.1459 DIHED = 450.4411 1-4 NB = 174.3092 1-4 EEL = -332.8663 VDWAALS = 4773.2912 EELEC = -44971.6702 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3232.3703 VIRIAL = 3252.1970 VOLUME = 114085.8284 Density = 1.0305 Ewald error estimate: 0.6029E-04 ------------------------------------------------------------------------------ NSTEP = 37750 TIME(PS) = 295.500 TEMP(K) = 299.06 PRESS = 269.4 Etot = -32438.2394 EKtot = 6882.8486 EPtot = -39321.0880 BOND = 171.5517 ANGLE = 319.2126 DIHED = 451.9165 1-4 NB = 168.8425 1-4 EEL = -356.5914 VDWAALS = 4903.3522 EELEC = -44979.3721 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3193.4562 VIRIAL = 2529.9918 VOLUME = 114056.7290 Density = 1.0308 Ewald error estimate: 0.9667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.003619 0.02(Removed) NSTEP = 38000 TIME(PS) = 296.000 TEMP(K) = 296.65 PRESS = -79.7 Etot = -32430.3978 EKtot = 6827.2328 EPtot = -39257.6306 BOND = 147.9991 ANGLE = 335.6716 DIHED = 459.4013 1-4 NB = 169.5071 1-4 EEL = -352.0478 VDWAALS = 4679.6395 EELEC = -44697.8013 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3179.2915 VIRIAL = 3375.7357 VOLUME = 114121.2303 Density = 1.0302 Ewald error estimate: 0.6321E-04 ------------------------------------------------------------------------------ NSTEP = 38250 TIME(PS) = 296.500 TEMP(K) = 297.40 PRESS = 51.6 Etot = -32533.6561 EKtot = 6844.5796 EPtot = -39378.2357 BOND = 158.4052 ANGLE = 337.2499 DIHED = 461.0354 1-4 NB = 172.3633 1-4 EEL = -368.4310 VDWAALS = 4829.2807 EELEC = -44968.1393 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3174.3493 VIRIAL = 3047.4891 VOLUME = 113962.5921 Density = 1.0316 Ewald error estimate: 0.7067E-04 ------------------------------------------------------------------------------ NSTEP = 38500 TIME(PS) = 297.000 TEMP(K) = 298.72 PRESS = 113.2 Etot = -32463.5621 EKtot = 6874.9137 EPtot = -39338.4758 BOND = 157.6073 ANGLE = 341.7587 DIHED = 463.2758 1-4 NB = 175.4495 1-4 EEL = -357.8396 VDWAALS = 4841.7891 EELEC = -44960.5167 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3227.1190 VIRIAL = 2948.1014 VOLUME = 114184.2670 Density = 1.0296 Ewald error estimate: 0.1132E-03 ------------------------------------------------------------------------------ NSTEP = 38750 TIME(PS) = 297.500 TEMP(K) = 296.60 PRESS = -6.8 Etot = -32371.3494 EKtot = 6826.2518 EPtot = -39197.6012 BOND = 168.8591 ANGLE = 339.1826 DIHED = 465.1154 1-4 NB = 163.7759 1-4 EEL = -375.4125 VDWAALS = 4712.1735 EELEC = -44671.2951 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3184.8555 VIRIAL = 3201.5400 VOLUME = 114109.5530 Density = 1.0303 Ewald error estimate: 0.1657E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.006148 0.06(Removed) NSTEP = 39000 TIME(PS) = 298.000 TEMP(K) = 299.12 PRESS = -82.5 Etot = -32491.2739 EKtot = 6884.0903 EPtot = -39375.3642 BOND = 165.6154 ANGLE = 334.7766 DIHED = 455.5912 1-4 NB = 158.2285 1-4 EEL = -348.1389 VDWAALS = 4797.9108 EELEC = -44939.3478 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3237.1479 VIRIAL = 3439.9975 VOLUME = 113944.8033 Density = 1.0318 Ewald error estimate: 0.1604E-03 ------------------------------------------------------------------------------ NSTEP = 39250 TIME(PS) = 298.500 TEMP(K) = 297.77 PRESS = 72.6 Etot = -32466.6534 EKtot = 6852.9721 EPtot = -39319.6255 BOND = 152.9319 ANGLE = 330.8132 DIHED = 454.6019 1-4 NB = 180.9464 1-4 EEL = -337.8876 VDWAALS = 4894.3062 EELEC = -44995.3375 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3154.8404 VIRIAL = 2976.0886 VOLUME = 113995.6846 Density = 1.0313 Ewald error estimate: 0.1321E-03 ------------------------------------------------------------------------------ NSTEP = 39500 TIME(PS) = 299.000 TEMP(K) = 298.20 PRESS = -82.6 Etot = -32605.7274 EKtot = 6862.9196 EPtot = -39468.6470 BOND = 146.6355 ANGLE = 359.8087 DIHED = 474.8491 1-4 NB = 173.1407 1-4 EEL = -378.5572 VDWAALS = 4783.3759 EELEC = -45027.8998 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3209.6186 VIRIAL = 3413.0632 VOLUME = 114055.3701 Density = 1.0308 Ewald error estimate: 0.4101E-04 ------------------------------------------------------------------------------ NSTEP = 39750 TIME(PS) = 299.500 TEMP(K) = 297.32 PRESS = -24.2 Etot = -32538.4719 EKtot = 6842.6694 EPtot = -39381.1413 BOND = 178.6374 ANGLE = 324.6992 DIHED = 467.8699 1-4 NB = 165.7093 1-4 EEL = -344.1575 VDWAALS = 4762.5615 EELEC = -44936.4610 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3206.6202 VIRIAL = 3266.1533 VOLUME = 113872.9718 Density = 1.0324 Ewald error estimate: 0.5087E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.007561 0.09(Removed) NSTEP = 40000 TIME(PS) = 300.000 TEMP(K) = 296.30 PRESS = -91.5 Etot = -32504.2465 EKtot = 6819.3574 EPtot = -39323.6039 BOND = 155.3222 ANGLE = 374.0315 DIHED = 443.6992 1-4 NB = 166.2921 1-4 EEL = -358.5787 VDWAALS = 4791.1951 EELEC = -44895.5653 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3168.7128 VIRIAL = 3393.2632 VOLUME = 113668.1595 Density = 1.0343 Ewald error estimate: 0.1096E-03 ------------------------------------------------------------------------------ NSTEP = 40250 TIME(PS) = 300.500 TEMP(K) = 301.37 PRESS = -267.0 Etot = -32350.2412 EKtot = 6935.8455 EPtot = -39286.0868 BOND = 163.5869 ANGLE = 341.4684 DIHED = 462.8557 1-4 NB = 176.6279 1-4 EEL = -367.7017 VDWAALS = 4653.9411 EELEC = -44716.8649 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3229.3200 VIRIAL = 3884.6437 VOLUME = 113665.3578 Density = 1.0343 Ewald error estimate: 0.8367E-05 ------------------------------------------------------------------------------ NSTEP = 40500 TIME(PS) = 301.000 TEMP(K) = 304.62 PRESS = -154.1 Etot = -32189.4404 EKtot = 7010.7683 EPtot = -39200.2087 BOND = 137.4500 ANGLE = 321.8583 DIHED = 463.8066 1-4 NB = 161.7157 1-4 EEL = -361.5689 VDWAALS = 4587.2792 EELEC = -44510.7496 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3291.3551 VIRIAL = 3669.0222 VOLUME = 113519.6134 Density = 1.0356 Ewald error estimate: 0.1255E-04 ------------------------------------------------------------------------------ NSTEP = 40750 TIME(PS) = 301.500 TEMP(K) = 300.63 PRESS = 200.6 Etot = -32227.1922 EKtot = 6918.8306 EPtot = -39146.0228 BOND = 154.0415 ANGLE = 333.6179 DIHED = 452.4620 1-4 NB = 169.8548 1-4 EEL = -372.2262 VDWAALS = 4752.5624 EELEC = -44636.3352 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3218.2791 VIRIAL = 2726.3097 VOLUME = 113559.7700 Density = 1.0353 Ewald error estimate: 0.1878E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.008354 0.11(Removed) NSTEP = 41000 TIME(PS) = 302.000 TEMP(K) = 303.72 PRESS = 139.0 Etot = -32231.5939 EKtot = 6990.0951 EPtot = -39221.6890 BOND = 148.3695 ANGLE = 327.7870 DIHED = 468.7363 1-4 NB = 165.9285 1-4 EEL = -347.9032 VDWAALS = 4754.9239 EELEC = -44739.5309 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3246.7441 VIRIAL = 2905.8298 VOLUME = 113563.1941 Density = 1.0353 Ewald error estimate: 0.8521E-04 ------------------------------------------------------------------------------ NSTEP = 41250 TIME(PS) = 302.500 TEMP(K) = 303.84 PRESS = -24.2 Etot = -32138.0366 EKtot = 6992.7553 EPtot = -39130.7919 BOND = 143.3350 ANGLE = 330.7569 DIHED = 462.5414 1-4 NB = 175.2953 1-4 EEL = -343.1598 VDWAALS = 4692.2905 EELEC = -44591.8511 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3213.6193 VIRIAL = 3273.0087 VOLUME = 113646.4595 Density = 1.0345 Ewald error estimate: 0.1016E-03 ------------------------------------------------------------------------------ NSTEP = 41500 TIME(PS) = 303.000 TEMP(K) = 302.24 PRESS = 2.4 Etot = -32194.7522 EKtot = 6956.0232 EPtot = -39150.7753 BOND = 139.1542 ANGLE = 314.5624 DIHED = 451.2236 1-4 NB = 171.2058 1-4 EEL = -336.1650 VDWAALS = 4712.9038 EELEC = -44603.6601 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3224.4068 VIRIAL = 3218.6336 VOLUME = 113661.0783 Density = 1.0344 Ewald error estimate: 0.2041E-03 ------------------------------------------------------------------------------ NSTEP = 41750 TIME(PS) = 303.500 TEMP(K) = 303.66 PRESS = -2.1 Etot = -32293.8515 EKtot = 6988.6679 EPtot = -39282.5194 BOND = 132.0762 ANGLE = 352.3681 DIHED = 459.1475 1-4 NB = 168.4044 1-4 EEL = -342.1398 VDWAALS = 4803.1544 EELEC = -44855.5302 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3304.7563 VIRIAL = 3309.9157 VOLUME = 113782.0552 Density = 1.0333 Ewald error estimate: 0.2363E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.004639 0.03(Removed) NSTEP = 42000 TIME(PS) = 304.000 TEMP(K) = 305.87 PRESS = -414.1 Etot = -32279.9249 EKtot = 7039.5959 EPtot = -39319.5208 BOND = 154.1836 ANGLE = 341.5833 DIHED = 458.3487 1-4 NB = 170.9224 1-4 EEL = -351.2791 VDWAALS = 4672.4950 EELEC = -44765.7748 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3281.7569 VIRIAL = 4299.2103 VOLUME = 113810.7116 Density = 1.0330 Ewald error estimate: 0.9677E-04 ------------------------------------------------------------------------------ NSTEP = 42250 TIME(PS) = 304.500 TEMP(K) = 299.53 PRESS = -7.7 Etot = -32299.0396 EKtot = 6893.6337 EPtot = -39192.6733 BOND = 155.8567 ANGLE = 342.9438 DIHED = 471.6489 1-4 NB = 170.5062 1-4 EEL = -342.6027 VDWAALS = 4731.0405 EELEC = -44722.0667 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3218.4441 VIRIAL = 3237.3550 VOLUME = 113852.2212 Density = 1.0326 Ewald error estimate: 0.9782E-04 ------------------------------------------------------------------------------ NSTEP = 42500 TIME(PS) = 305.000 TEMP(K) = 302.33 PRESS = 445.6 Etot = -32309.3941 EKtot = 6958.1334 EPtot = -39267.5275 BOND = 149.5011 ANGLE = 324.2399 DIHED = 477.4254 1-4 NB = 166.2497 1-4 EEL = -338.1245 VDWAALS = 4883.8106 EELEC = -44930.6296 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3269.7168 VIRIAL = 2173.6014 VOLUME = 113934.0314 Density = 1.0319 Ewald error estimate: 0.1656E-03 ------------------------------------------------------------------------------ NSTEP = 42750 TIME(PS) = 305.500 TEMP(K) = 297.07 PRESS = -11.2 Etot = -32320.7590 EKtot = 6837.0250 EPtot = -39157.7840 BOND = 158.9607 ANGLE = 342.7662 DIHED = 463.3253 1-4 NB = 168.3628 1-4 EEL = -368.2970 VDWAALS = 4785.5843 EELEC = -44708.4863 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3212.0902 VIRIAL = 3239.5858 VOLUME = 114019.8162 Density = 1.0311 Ewald error estimate: 0.2971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.003455 0.02(Removed) NSTEP = 43000 TIME(PS) = 306.000 TEMP(K) = 304.53 PRESS = 182.8 Etot = -32318.8758 EKtot = 7008.6680 EPtot = -39327.5439 BOND = 146.6916 ANGLE = 347.6644 DIHED = 448.1486 1-4 NB = 173.5652 1-4 EEL = -363.8948 VDWAALS = 4827.0163 EELEC = -44906.7351 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3338.8705 VIRIAL = 2888.4147 VOLUME = 114139.8928 Density = 1.0300 Ewald error estimate: 0.8067E-04 ------------------------------------------------------------------------------ NSTEP = 43250 TIME(PS) = 306.500 TEMP(K) = 300.13 PRESS = 262.3 Etot = -32288.3464 EKtot = 6907.2839 EPtot = -39195.6303 BOND = 147.5272 ANGLE = 356.3993 DIHED = 465.0287 1-4 NB = 169.8029 1-4 EEL = -362.4181 VDWAALS = 4878.0422 EELEC = -44850.0126 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3208.9980 VIRIAL = 2562.1205 VOLUME = 114231.3608 Density = 1.0292 Ewald error estimate: 0.3659E-03 ------------------------------------------------------------------------------ NSTEP = 43500 TIME(PS) = 307.000 TEMP(K) = 302.35 PRESS = -179.5 Etot = -32310.0971 EKtot = 6958.3857 EPtot = -39268.4828 BOND = 157.7823 ANGLE = 313.1862 DIHED = 454.3183 1-4 NB = 168.9953 1-4 EEL = -344.7739 VDWAALS = 4741.3430 EELEC = -44759.3339 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3290.8226 VIRIAL = 3733.6555 VOLUME = 114232.3318 Density = 1.0292 Ewald error estimate: 0.9928E-04 ------------------------------------------------------------------------------ NSTEP = 43750 TIME(PS) = 307.500 TEMP(K) = 298.84 PRESS = -25.7 Etot = -32412.2529 EKtot = 6877.7276 EPtot = -39289.9806 BOND = 150.5916 ANGLE = 344.9834 DIHED = 454.0763 1-4 NB = 165.6177 1-4 EEL = -351.7350 VDWAALS = 4763.8134 EELEC = -44817.3280 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3234.2860 VIRIAL = 3297.7183 VOLUME = 114151.1684 Density = 1.0299 Ewald error estimate: 0.9622E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.006844 0.07(Removed) NSTEP = 44000 TIME(PS) = 308.000 TEMP(K) = 301.87 PRESS = -395.1 Etot = -32320.6355 EKtot = 6947.5341 EPtot = -39268.1696 BOND = 145.2170 ANGLE = 325.1265 DIHED = 465.9567 1-4 NB = 167.9672 1-4 EEL = -363.3966 VDWAALS = 4652.5919 EELEC = -44661.6324 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3220.8205 VIRIAL = 4192.9818 VOLUME = 113950.0857 Density = 1.0317 Ewald error estimate: 0.6035E-04 ------------------------------------------------------------------------------ NSTEP = 44250 TIME(PS) = 308.500 TEMP(K) = 296.30 PRESS = -0.7 Etot = -32438.2369 EKtot = 6819.3264 EPtot = -39257.5633 BOND = 165.8956 ANGLE = 311.3392 DIHED = 458.7253 1-4 NB = 166.0290 1-4 EEL = -373.6384 VDWAALS = 4688.9374 EELEC = -44674.8515 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3167.3611 VIRIAL = 3169.0799 VOLUME = 113836.3102 Density = 1.0328 Ewald error estimate: 0.1630E-03 ------------------------------------------------------------------------------ NSTEP = 44500 TIME(PS) = 309.000 TEMP(K) = 303.35 PRESS = -20.8 Etot = -32314.1651 EKtot = 6981.6087 EPtot = -39295.7737 BOND = 167.0073 ANGLE = 340.6623 DIHED = 448.1811 1-4 NB = 168.9419 1-4 EEL = -358.0370 VDWAALS = 4799.5350 EELEC = -44862.0643 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3300.3025 VIRIAL = 3351.3840 VOLUME = 113794.3663 Density = 1.0331 Ewald error estimate: 0.1159E-03 ------------------------------------------------------------------------------ NSTEP = 44750 TIME(PS) = 309.500 TEMP(K) = 299.34 PRESS = -45.3 Etot = -32300.3947 EKtot = 6889.2823 EPtot = -39189.6770 BOND = 151.0430 ANGLE = 320.7721 DIHED = 465.6820 1-4 NB = 169.4143 1-4 EEL = -375.2690 VDWAALS = 4708.8721 EELEC = -44630.1915 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3256.1954 VIRIAL = 3367.3444 VOLUME = 113748.0399 Density = 1.0336 Ewald error estimate: 0.1057E-03 ------------------------------------------------------