------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | Run on 05/18/2009 at 18:56:34 [-O]verwriting output File Assignments: | MDIN: SCC66_md1.in | MDOUT: SCC66_md1.out |INPCRD: SCC66_min2.rst | PARM: SCC66.prmtop |RESTRT: SCC66_md1.rst | REFC: SCC66_min2.rst | MDVEL: mdvel | MDEN: mden | MDCRD: SCC66_md1.mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip |INPTRA: inptraj | Here is the input file: first md for solvent &cntrl imin=0, irest=0, ntx=1, ntb=1, ntr=1, ntc=2, ntf=2, tempi=0.0, temp0=300.0, ntt=3, gamma_ln=1.0, nstlim=10000, dt=0.002, ntpr=100, ntwx=500, ntwr=1000, cut=10.0 / Hold carbon nanotubes fixed 15.0 ATOM 1 144 END END -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: getting new box info from bottom of inpcrd | INFO: Old style inpcrd file read | peek_ewald_inpcrd: Box info found |Largest sphere to fit in unit cell has radius = 15.430 | New format PARM file being parsed. | Version = 1.000 Date = 05/18/09 Time = 18:25:05 NATOM = 2085 NTYPES = 3 NBONH = 1941 MBONA = 204 NTHETH = 0 MTHETA = 384 NPHIH = 0 MPHIA = 732 NHPARM = 0 NPARM = 0 NNB = 3731 NRES = 648 NBONA = 204 NTHETA = 384 NPHIA = 732 NUMBND = 3 NUMANG = 1 NPTRA = 1 NATYP = 3 NPHB = 1 IFBOX = 1 NMXRS = 144 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Memory Use Allocated | Real 191816 | Hollerith 13160 | Integer 80688 | Max Pairs 1200960 | nblistReal 25020 | nblist Int 90266 | Total 7104 kbytes | Duplicated 0 dihedrals | Duplicated 0 dihedrals BOX TYPE: RECTILINEAR -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 1, irest = 0, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 100, ntrx = 1, ntwr = 1000 iwrap = 0, ntwx = 500, ntwv = 0, ntwe = 0 ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 1, 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 = 1 Molecular dynamics: nstlim = 10000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00200, vlimit = 20.00000 Langevin dynamics temperature regulation: ig = 71277 temp0 = 300.00000, tempi = 0.00000, gamma_ln= 1.00000 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 = 31.156 Box Y = 30.860 Box Z = 36.199 Alpha = 90.000 Beta = 90.000 Gamma = 90.000 NFFT1 = 32 NFFT2 = 30 NFFT3 = 36 Cutoff= 10.000 Tol =0.100E-04 Ewald Coefficient = 0.27511 Interpolation order = 4 LOADING THE CONSTRAINED ATOMS AS GROUPS 5. REFERENCE ATOM COORDINATES ----- READING GROUP 1; TITLE: Hold carbon nanotubes fixed GROUP 1 HAS HARMONIC CONSTRAINTS 15.00000 GROUP 1 CONSISTS OF ATOMS - 1 TO 144 Number of atoms in this group = 144 ----- END OF GROUP READ ----- -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 0.000 ps Number of triangulated 3-point waters found: 647 Sum of charges from parm topology file = 0.00000000 Forcing neutrality... -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- | # of SOLUTE degrees of freedom (RNDFP): 4314. | # of SOLVENT degrees of freedom (RNDFS): 0. | NDFMIN = 4314. NUM_NOSHAKE = 0 CORRECTED RNDFP = 4314. | TOTAL # of degrees of freedom (RNDF) = 4314. --------------------------------------------------- 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 = 0.3146E-14 at 2.553520 | CHECK d/dx switch(x): max rel err = 0.7933E-11 at 2.712040 --------------------------------------------------- | Local SIZE OF NONBOND LIST = 496696 | TOTAL SIZE OF NONBOND LIST = 496696 NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -7783.4855 EKtot = 0.0000 EPtot = -7783.4855 BOND = 16.5542 ANGLE = 5.4239 DIHED = 532.3905 1-4 NB = 242.2101 1-4 EEL = 0.0000 VDWAALS = 1790.3801 EELEC = -10370.4443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1020E-03 ------------------------------------------------------------------------------ NSTEP = 100 TIME(PS) = 0.200 TEMP(K) = 59.59 PRESS = 0.0 Etot = -6000.3507 EKtot = 255.4421 EPtot = -6255.7928 BOND = 26.8572 ANGLE = 11.7913 DIHED = 537.4665 1-4 NB = 245.6527 1-4 EEL = 0.0000 VDWAALS = 1187.2149 EELEC = -8267.7788 EHBOND = 0.0000 RESTRAINT = 3.0034 EAMBER (non-restraint) = -6258.7961 Ewald error estimate: 0.9226E-04 ------------------------------------------------------------------------------ NSTEP = 200 TIME(PS) = 0.400 TEMP(K) = 105.61 PRESS = 0.0 Etot = -5631.3906 EKtot = 452.6943 EPtot = -6084.0849 BOND = 35.1304 ANGLE = 16.0206 DIHED = 539.4344 1-4 NB = 242.8740 1-4 EEL = 0.0000 VDWAALS = 1206.6214 EELEC = -8129.4757 EHBOND = 0.0000 RESTRAINT = 5.3100 EAMBER (non-restraint) = -6089.3949 Ewald error estimate: 0.1830E-03 ------------------------------------------------------------------------------ NSTEP = 300 TIME(PS) = 0.600 TEMP(K) = 143.90 PRESS = 0.0 Etot = -5317.4666 EKtot = 616.8230 EPtot = -5934.2896 BOND = 46.0603 ANGLE = 21.7726 DIHED = 544.3082 1-4 NB = 240.1150 1-4 EEL = 0.0000 VDWAALS = 1119.7889 EELEC = -7912.3716 EHBOND = 0.0000 RESTRAINT = 6.0370 EAMBER (non-restraint) = -5940.3266 Ewald error estimate: 0.1261E-04 ------------------------------------------------------------------------------ NSTEP = 400 TIME(PS) = 0.800 TEMP(K) = 165.45 PRESS = 0.0 Etot = -5073.6488 EKtot = 709.1733 EPtot = -5782.8221 BOND = 54.2942 ANGLE = 21.6220 DIHED = 548.0336 1-4 NB = 238.7716 1-4 EEL = 0.0000 VDWAALS = 1113.9435 EELEC = -7767.3463 EHBOND = 0.0000 RESTRAINT = 7.8592 EAMBER (non-restraint) = -5790.6813 Ewald error estimate: 0.2522E-03 ------------------------------------------------------------------------------ NSTEP = 500 TIME(PS) = 1.000 TEMP(K) = 188.84 PRESS = 0.0 Etot = -4883.6934 EKtot = 809.4393 EPtot = -5693.1327 BOND = 53.2199 ANGLE = 28.3498 DIHED = 547.1177 1-4 NB = 250.7963 1-4 EEL = 0.0000 VDWAALS = 1056.6069 EELEC = -7638.6638 EHBOND = 0.0000 RESTRAINT = 9.4405 EAMBER (non-restraint) = -5702.5732 Ewald error estimate: 0.3348E-03 ------------------------------------------------------------------------------ NSTEP = 600 TIME(PS) = 1.200 TEMP(K) = 207.30 PRESS = 0.0 Etot = -4711.4145 EKtot = 888.5820 EPtot = -5599.9966 BOND = 57.1553 ANGLE = 31.5654 DIHED = 553.7602 1-4 NB = 244.6135 1-4 EEL = 0.0000 VDWAALS = 1025.2677 EELEC = -7522.3512 EHBOND = 0.0000 RESTRAINT = 9.9924 EAMBER (non-restraint) = -5609.9890 Ewald error estimate: 0.2859E-03 ------------------------------------------------------------------------------ NSTEP = 700 TIME(PS) = 1.400 TEMP(K) = 222.53 PRESS = 0.0 Etot = -4544.5071 EKtot = 953.8495 EPtot = -5498.3566 BOND = 67.4565 ANGLE = 32.1111 DIHED = 553.6565 1-4 NB = 239.1916 1-4 EEL = 0.0000 VDWAALS = 951.1512 EELEC = -7352.0297 EHBOND = 0.0000 RESTRAINT = 10.1063 EAMBER (non-restraint) = -5508.4629 Ewald error estimate: 0.1880E-04 ------------------------------------------------------------------------------ NSTEP = 800 TIME(PS) = 1.600 TEMP(K) = 234.04 PRESS = 0.0 Etot = -4444.5641 EKtot = 1003.1977 EPtot = -5447.7618 BOND = 60.3237 ANGLE = 34.5439 DIHED = 549.0214 1-4 NB = 245.4808 1-4 EEL = 0.0000 VDWAALS = 895.0757 EELEC = -7242.7855 EHBOND = 0.0000 RESTRAINT = 10.5785 EAMBER (non-restraint) = -5458.3402 Ewald error estimate: 0.8209E-04 ------------------------------------------------------------------------------ NSTEP = 900 TIME(PS) = 1.800 TEMP(K) = 249.54 PRESS = 0.0 Etot = -4311.2123 EKtot = 1069.6226 EPtot = -5380.8350 BOND = 64.5339 ANGLE = 31.7718 DIHED = 555.9534 1-4 NB = 250.0457 1-4 EEL = 0.0000 VDWAALS = 895.7653 EELEC = -7191.3011 EHBOND = 0.0000 RESTRAINT = 12.3960 EAMBER (non-restraint) = -5393.2309 Ewald error estimate: 0.8775E-04 ------------------------------------------------------------------------------ NSTEP = 1000 TIME(PS) = 2.000 TEMP(K) = 257.01 PRESS = 0.0 Etot = -4214.7901 EKtot = 1101.6392 EPtot = -5316.4293 BOND = 71.2099 ANGLE = 33.6871 DIHED = 550.6349 1-4 NB = 247.7203 1-4 EEL = 0.0000 VDWAALS = 904.1485 EELEC = -7135.9672 EHBOND = 0.0000 RESTRAINT = 12.1372 EAMBER (non-restraint) = -5328.5665 Ewald error estimate: 0.3666E-03 ------------------------------------------------------------------------------ NSTEP = 1100 TIME(PS) = 2.200 TEMP(K) = 259.39 PRESS = 0.0 Etot = -4136.4527 EKtot = 1111.8430 EPtot = -5248.2957 BOND = 71.8712 ANGLE = 39.1041 DIHED = 551.7112 1-4 NB = 252.8768 1-4 EEL = 0.0000 VDWAALS = 870.6197 EELEC = -7044.8286 EHBOND = 0.0000 RESTRAINT = 10.3499 EAMBER (non-restraint) = -5258.6456 Ewald error estimate: 0.5660E-05 ------------------------------------------------------------------------------ NSTEP = 1200 TIME(PS) = 2.400 TEMP(K) = 261.60 PRESS = 0.0 Etot = -4087.5242 EKtot = 1121.3016 EPtot = -5208.8258 BOND = 60.3360 ANGLE = 41.5951 DIHED = 557.0843 1-4 NB = 258.0572 1-4 EEL = 0.0000 VDWAALS = 827.1782 EELEC = -6963.7547 EHBOND = 0.0000 RESTRAINT = 10.6781 EAMBER (non-restraint) = -5219.5039 Ewald error estimate: 0.9047E-04 ------------------------------------------------------------------------------ NSTEP = 1300 TIME(PS) = 2.600 TEMP(K) = 275.50 PRESS = 0.0 Etot = -4023.4893 EKtot = 1180.8972 EPtot = -5204.3865 BOND = 73.1815 ANGLE = 41.5074 DIHED = 556.6342 1-4 NB = 253.8870 1-4 EEL = 0.0000 VDWAALS = 915.1067 EELEC = -7055.7389 EHBOND = 0.0000 RESTRAINT = 11.0355 EAMBER (non-restraint) = -5215.4220 Ewald error estimate: 0.1405E-03 ------------------------------------------------------------------------------ NSTEP = 1400 TIME(PS) = 2.800 TEMP(K) = 279.65 PRESS = 0.0 Etot = -3992.6882 EKtot = 1198.6958 EPtot = -5191.3840 BOND = 80.4430 ANGLE = 35.4393 DIHED = 556.8188 1-4 NB = 251.1040 1-4 EEL = 0.0000 VDWAALS = 797.2464 EELEC = -6923.8409 EHBOND = 0.0000 RESTRAINT = 11.4055 EAMBER (non-restraint) = -5202.7895 Ewald error estimate: 0.1467E-03 ------------------------------------------------------------------------------ NSTEP = 1500 TIME(PS) = 3.000 TEMP(K) = 274.40 PRESS = 0.0 Etot = -3957.7567 EKtot = 1176.1745 EPtot = -5133.9312 BOND = 79.4872 ANGLE = 37.8935 DIHED = 552.2451 1-4 NB = 249.1627 1-4 EEL = 0.0000 VDWAALS = 839.3695 EELEC = -6902.2411 EHBOND = 0.0000 RESTRAINT = 10.1518 EAMBER (non-restraint) = -5144.0831 Ewald error estimate: 0.4668E-03 ------------------------------------------------------------------------------ NSTEP = 1600 TIME(PS) = 3.200 TEMP(K) = 280.67 PRESS = 0.0 Etot = -3930.1972 EKtot = 1203.0540 EPtot = -5133.2512 BOND = 78.5235 ANGLE = 36.4602 DIHED = 551.8237 1-4 NB = 246.4842 1-4 EEL = 0.0000 VDWAALS = 792.8446 EELEC = -6851.9891 EHBOND = 0.0000 RESTRAINT = 12.6017 EAMBER (non-restraint) = -5145.8529 Ewald error estimate: 0.8273E-04 ------------------------------------------------------------------------------ NSTEP = 1700 TIME(PS) = 3.400 TEMP(K) = 280.05 PRESS = 0.0 Etot = -3935.6964 EKtot = 1200.3892 EPtot = -5136.0857 BOND = 78.8427 ANGLE = 40.4198 DIHED = 556.5492 1-4 NB = 245.5607 1-4 EEL = 0.0000 VDWAALS = 850.8096 EELEC = -6924.6255 EHBOND = 0.0000 RESTRAINT = 16.3578 EAMBER (non-restraint) = -5152.4435 Ewald error estimate: 0.4340E-04 ------------------------------------------------------------------------------ NSTEP = 1800 TIME(PS) = 3.600 TEMP(K) = 283.26 PRESS = 0.0 Etot = -3872.9442 EKtot = 1214.1758 EPtot = -5087.1199 BOND = 78.9979 ANGLE = 40.3303 DIHED = 555.4026 1-4 NB = 246.1094 1-4 EEL = 0.0000 VDWAALS = 818.6260 EELEC = -6841.4912 EHBOND = 0.0000 RESTRAINT = 14.9051 EAMBER (non-restraint) = -5102.0251 Ewald error estimate: 0.4269E-03 ------------------------------------------------------------------------------ NSTEP = 1900 TIME(PS) = 3.800 TEMP(K) = 293.66 PRESS = 0.0 Etot = -3871.1194 EKtot = 1258.7514 EPtot = -5129.8708 BOND = 75.8081 ANGLE = 41.6086 DIHED = 559.7248 1-4 NB = 246.0984 1-4 EEL = 0.0000 VDWAALS = 856.3723 EELEC = -6923.4855 EHBOND = 0.0000 RESTRAINT = 14.0025 EAMBER (non-restraint) = -5143.8732 Ewald error estimate: 0.8213E-04 ------------------------------------------------------------------------------ NSTEP = 2000 TIME(PS) = 4.000 TEMP(K) = 280.61 PRESS = 0.0 Etot = -3863.6910 EKtot = 1202.8129 EPtot = -5066.5039 BOND = 81.5462 ANGLE = 37.2096 DIHED = 563.3705 1-4 NB = 244.8930 1-4 EEL = 0.0000 VDWAALS = 780.2451 EELEC = -6787.2493 EHBOND = 0.0000 RESTRAINT = 13.4810 EAMBER (non-restraint) = -5079.9849 Ewald error estimate: 0.1469E-03 ------------------------------------------------------------------------------ NSTEP = 2100 TIME(PS) = 4.200 TEMP(K) = 284.62 PRESS = 0.0 Etot = -3823.5614 EKtot = 1220.0029 EPtot = -5043.5642 BOND = 83.0266 ANGLE = 39.9938 DIHED = 555.9486 1-4 NB = 246.1394 1-4 EEL = 0.0000 VDWAALS = 755.3627 EELEC = -6740.8748 EHBOND = 0.0000 RESTRAINT = 16.8395 EAMBER (non-restraint) = -5060.4037 Ewald error estimate: 0.2777E-03 ------------------------------------------------------------------------------ NSTEP = 2200 TIME(PS) = 4.400 TEMP(K) = 287.80 PRESS = 0.0 Etot = -3769.2468 EKtot = 1233.6322 EPtot = -5002.8790 BOND = 80.9493 ANGLE = 35.7059 DIHED = 557.7794 1-4 NB = 247.2056 1-4 EEL = 0.0000 VDWAALS = 673.7733 EELEC = -6613.4516 EHBOND = 0.0000 RESTRAINT = 15.1592 EAMBER (non-restraint) = -5018.0381 Ewald error estimate: 0.1556E-03 ------------------------------------------------------------------------------ NSTEP = 2300 TIME(PS) = 4.600 TEMP(K) = 296.68 PRESS = 0.0 Etot = -3704.5399 EKtot = 1271.6709 EPtot = -4976.2109 BOND = 78.9196 ANGLE = 36.5756 DIHED = 559.9903 1-4 NB = 244.4888 1-4 EEL = 0.0000 VDWAALS = 693.1847 EELEC = -6604.6592 EHBOND = 0.0000 RESTRAINT = 15.2893 EAMBER (non-restraint) = -4991.5001 Ewald error estimate: 0.1495E-03 ------------------------------------------------------------------------------ NSTEP = 2400 TIME(PS) = 4.800 TEMP(K) = 289.26 PRESS = 0.0 Etot = -3649.0529 EKtot = 1239.8609 EPtot = -4888.9137 BOND = 86.0067 ANGLE = 40.3944 DIHED = 557.0835 1-4 NB = 250.1694 1-4 EEL = 0.0000 VDWAALS = 742.3568 EELEC = -6579.4806 EHBOND = 0.0000 RESTRAINT = 14.5561 EAMBER (non-restraint) = -4903.4699 Ewald error estimate: 0.1595E-03 ------------------------------------------------------------------------------ NSTEP = 2500 TIME(PS) = 5.000 TEMP(K) = 305.52 PRESS = 0.0 Etot = -3639.1842 EKtot = 1309.5612 EPtot = -4948.7454 BOND = 72.7998 ANGLE = 39.7517 DIHED = 559.8309 1-4 NB = 256.0595 1-4 EEL = 0.0000 VDWAALS = 676.1142 EELEC = -6570.5907 EHBOND = 0.0000 RESTRAINT = 17.2893 EAMBER (non-restraint) = -4966.0346 Ewald error estimate: 0.3478E-03 ------------------------------------------------------------------------------ NSTEP = 2600 TIME(PS) = 5.200 TEMP(K) = 304.32 PRESS = 0.0 Etot = -3641.8597 EKtot = 1304.4403 EPtot = -4946.3000 BOND = 67.9284 ANGLE = 38.8837 DIHED = 557.4662 1-4 NB = 255.7748 1-4 EEL = 0.0000 VDWAALS = 713.4473 EELEC = -6593.9528 EHBOND = 0.0000 RESTRAINT = 14.1523 EAMBER (non-restraint) = -4960.4524 Ewald error estimate: 0.3756E-03 ------------------------------------------------------------------------------ NSTEP = 2700 TIME(PS) = 5.400 TEMP(K) = 305.44 PRESS = 0.0 Etot = -3653.4060 EKtot = 1309.2276 EPtot = -4962.6335 BOND = 67.0528 ANGLE = 43.3969 DIHED = 559.1775 1-4 NB = 249.7721 1-4 EEL = 0.0000 VDWAALS = 741.1480 EELEC = -6636.4935 EHBOND = 0.0000 RESTRAINT = 13.3126 EAMBER (non-restraint) = -4975.9462 Ewald error estimate: 0.2990E-03 ------------------------------------------------------------------------------ NSTEP = 2800 TIME(PS) = 5.600 TEMP(K) = 299.60 PRESS = 0.0 Etot = -3656.0881 EKtot = 1284.1970 EPtot = -4940.2852 BOND = 73.4907 ANGLE = 33.3408 DIHED = 560.2188 1-4 NB = 247.5569 1-4 EEL = 0.0000 VDWAALS = 738.4731 EELEC = -6606.7302 EHBOND = 0.0000 RESTRAINT = 13.3648 EAMBER (non-restraint) = -4953.6500 Ewald error estimate: 0.2471E-03 ------------------------------------------------------------------------------ NSTEP = 2900 TIME(PS) = 5.800 TEMP(K) = 303.64 PRESS = 0.0 Etot = -3622.1410 EKtot = 1301.5096 EPtot = -4923.6506 BOND = 72.1304 ANGLE = 40.6357 DIHED = 563.2015 1-4 NB = 246.1120 1-4 EEL = 0.0000 VDWAALS = 637.8663 EELEC = -6498.5400 EHBOND = 0.0000 RESTRAINT = 14.9435 EAMBER (non-restraint) = -4938.5941 Ewald error estimate: 0.3445E-03 ------------------------------------------------------------------------------ NSTEP = 3000 TIME(PS) = 6.000 TEMP(K) = 294.91 PRESS = 0.0 Etot = -3610.0292 EKtot = 1264.0855 EPtot = -4874.1146 BOND = 70.3111 ANGLE = 35.5268 DIHED = 566.7648 1-4 NB = 242.1920 1-4 EEL = 0.0000 VDWAALS = 731.2276 EELEC = -6532.4911 EHBOND = 0.0000 RESTRAINT = 12.3542 EAMBER (non-restraint) = -4886.4688 Ewald error estimate: 0.2541E-03 ------------------------------------------------------------------------------ NSTEP = 3100 TIME(PS) = 6.200 TEMP(K) = 315.20 PRESS = 0.0 Etot = -3609.7092 EKtot = 1351.0742 EPtot = -4960.7834 BOND = 82.2767 ANGLE = 36.2886 DIHED = 561.7604 1-4 NB = 236.0146 1-4 EEL = 0.0000 VDWAALS = 725.3632 EELEC = -6619.7385 EHBOND = 0.0000 RESTRAINT = 17.2515 EAMBER (non-restraint) = -4978.0349 Ewald error estimate: 0.2560E-04 ------------------------------------------------------------------------------ NSTEP = 3200 TIME(PS) = 6.400 TEMP(K) = 302.67 PRESS = 0.0 Etot = -3632.5550 EKtot = 1297.3662 EPtot = -4929.9213 BOND = 83.2270 ANGLE = 41.2928 DIHED = 556.5815 1-4 NB = 242.5300 1-4 EEL = 0.0000 VDWAALS = 728.6733 EELEC = -6593.3740 EHBOND = 0.0000 RESTRAINT = 11.1482 EAMBER (non-restraint) = -4941.0695 Ewald error estimate: 0.1475E-03 ------------------------------------------------------------------------------ NSTEP = 3300 TIME(PS) = 6.600 TEMP(K) = 306.15 PRESS = 0.0 Etot = -3649.3735 EKtot = 1312.2623 EPtot = -4961.6358 BOND = 73.2304 ANGLE = 35.3278 DIHED = 559.2688 1-4 NB = 250.7543 1-4 EEL = 0.0000 VDWAALS = 699.1195 EELEC = -6593.9179 EHBOND = 0.0000 RESTRAINT = 14.5813 EAMBER (non-restraint) = -4976.2172 Ewald error estimate: 0.2819E-03 ------------------------------------------------------------------------------ NSTEP = 3400 TIME(PS) = 6.800 TEMP(K) = 304.25 PRESS = 0.0 Etot = -3667.8391 EKtot = 1304.1085 EPtot = -4971.9476 BOND = 79.8355 ANGLE = 46.1553 DIHED = 552.8711 1-4 NB = 245.8008 1-4 EEL = 0.0000 VDWAALS = 738.6098 EELEC = -6648.3967 EHBOND = 0.0000 RESTRAINT = 13.1765 EAMBER (non-restraint) = -4985.1241 Ewald error estimate: 0.3153E-03 ------------------------------------------------------------------------------ NSTEP = 3500 TIME(PS) = 7.000 TEMP(K) = 307.42 PRESS = 0.0 Etot = -3637.7233 EKtot = 1317.7264 EPtot = -4955.4497 BOND = 80.5017 ANGLE = 37.3167 DIHED = 559.8681 1-4 NB = 241.7653 1-4 EEL = 0.0000 VDWAALS = 726.2627 EELEC = -6615.3733 EHBOND = 0.0000 RESTRAINT = 14.2092 EAMBER (non-restraint) = -4969.6589 Ewald error estimate: 0.1004E-02 ------------------------------------------------------------------------------ NSTEP = 3600 TIME(PS) = 7.200 TEMP(K) = 305.40 PRESS = 0.0 Etot = -3605.4854 EKtot = 1309.0561 EPtot = -4914.5415 BOND = 70.9561 ANGLE = 38.3494 DIHED = 567.9679 1-4 NB = 251.4567 1-4 EEL = 0.0000 VDWAALS = 707.6957 EELEC = -6565.9641 EHBOND = 0.0000 RESTRAINT = 14.9969 EAMBER (non-restraint) = -4929.5384 Ewald error estimate: 0.5034E-03 ------------------------------------------------------------------------------ NSTEP = 3700 TIME(PS) = 7.400 TEMP(K) = 300.49 PRESS = 0.0 Etot = -3637.8975 EKtot = 1288.0321 EPtot = -4925.9296 BOND = 70.2514 ANGLE = 42.7666 DIHED = 554.9107 1-4 NB = 255.5719 1-4 EEL = 0.0000 VDWAALS = 753.3299 EELEC = -6617.9294 EHBOND = 0.0000 RESTRAINT = 15.1693 EAMBER (non-restraint) = -4941.0988 Ewald error estimate: 0.4764E-03 ------------------------------------------------------------------------------ NSTEP = 3800 TIME(PS) = 7.600 TEMP(K) = 295.98 PRESS = 0.0 Etot = -3633.9879 EKtot = 1268.6625 EPtot = -4902.6504 BOND = 74.7137 ANGLE = 43.4347 DIHED = 554.7189 1-4 NB = 248.3901 1-4 EEL = 0.0000 VDWAALS = 703.6703 EELEC = -6542.3461 EHBOND = 0.0000 RESTRAINT = 14.7679 EAMBER (non-restraint) = -4917.4183 Ewald error estimate: 0.2069E-03 ------------------------------------------------------------------------------ NSTEP = 3900 TIME(PS) = 7.800 TEMP(K) = 306.68 PRESS = 0.0 Etot = -3646.2250 EKtot = 1314.5426 EPtot = -4960.7676 BOND = 70.4004 ANGLE = 38.7130 DIHED = 555.9057 1-4 NB = 251.1583 1-4 EEL = 0.0000 VDWAALS = 662.4718 EELEC = -6550.6162 EHBOND = 0.0000 RESTRAINT = 11.1993 EAMBER (non-restraint) = -4971.9669 Ewald error estimate: 0.3340E-03 ------------------------------------------------------------------------------ NSTEP = 4000 TIME(PS) = 8.000 TEMP(K) = 298.83 PRESS = 0.0 Etot = -3657.5045 EKtot = 1280.8862 EPtot = -4938.3907 BOND = 69.9935 ANGLE = 48.3080 DIHED = 559.0105 1-4 NB = 252.5772 1-4 EEL = 0.0000 VDWAALS = 705.2948 EELEC = -6587.9462 EHBOND = 0.0000 RESTRAINT = 14.3715 EAMBER (non-restraint) = -4952.7622 Ewald error estimate: 0.6231E-03 ------------------------------------------------------------------------------ NSTEP = 4100 TIME(PS) = 8.200 TEMP(K) = 300.20 PRESS = 0.0 Etot = -3669.7687 EKtot = 1286.7649 EPtot = -4956.5335 BOND = 69.7580 ANGLE = 36.5607 DIHED = 555.7342 1-4 NB = 253.4684 1-4 EEL = 0.0000 VDWAALS = 771.3740 EELEC = -6657.1233 EHBOND = 0.0000 RESTRAINT = 13.6945 EAMBER (non-restraint) = -4970.2281 Ewald error estimate: 0.6014E-04 ------------------------------------------------------------------------------ NSTEP = 4200 TIME(PS) = 8.400 TEMP(K) = 296.84 PRESS = 0.0 Etot = -3670.2315 EKtot = 1272.3495 EPtot = -4942.5810 BOND = 72.5633 ANGLE = 37.2429 DIHED = 561.7640 1-4 NB = 248.2736 1-4 EEL = 0.0000 VDWAALS = 779.8671 EELEC = -6656.1322 EHBOND = 0.0000 RESTRAINT = 13.8402 EAMBER (non-restraint) = -4956.4212 Ewald error estimate: 0.4308E-03 ------------------------------------------------------------------------------ NSTEP = 4300 TIME(PS) = 8.600 TEMP(K) = 307.14 PRESS = 0.0 Etot = -3652.6714 EKtot = 1316.5274 EPtot = -4969.1988 BOND = 74.9202 ANGLE = 38.4360 DIHED = 555.8942 1-4 NB = 248.1315 1-4 EEL = 0.0000 VDWAALS = 740.8744 EELEC = -6640.1507 EHBOND = 0.0000 RESTRAINT = 12.6956 EAMBER (non-restraint) = -4981.8944 Ewald error estimate: 0.2755E-03 ------------------------------------------------------------------------------ NSTEP = 4400 TIME(PS) = 8.800 TEMP(K) = 304.11 PRESS = 0.0 Etot = -3635.4818 EKtot = 1303.5250 EPtot = -4939.0068 BOND = 77.7839 ANGLE = 42.0604 DIHED = 559.3837 1-4 NB = 246.6954 1-4 EEL = 0.0000 VDWAALS = 677.9414 EELEC = -6554.0895 EHBOND = 0.0000 RESTRAINT = 11.2180 EAMBER (non-restraint) = -4950.2247 Ewald error estimate: 0.2002E-03 ------------------------------------------------------------------------------ NSTEP = 4500 TIME(PS) = 9.000 TEMP(K) = 292.16 PRESS = 0.0 Etot = -3636.9050 EKtot = 1252.2909 EPtot = -4889.1960 BOND = 72.1671 ANGLE = 41.6004 DIHED = 562.3042 1-4 NB = 250.9321 1-4 EEL = 0.0000 VDWAALS = 701.1088 EELEC = -6529.0840 EHBOND = 0.0000 RESTRAINT = 11.7754 EAMBER (non-restraint) = -4900.9714 Ewald error estimate: 0.3894E-03 ------------------------------------------------------------------------------ NSTEP = 4600 TIME(PS) = 9.200 TEMP(K) = 300.72 PRESS = 0.0 Etot = -3637.2664 EKtot = 1289.0003 EPtot = -4926.2667 BOND = 78.9765 ANGLE = 42.3436 DIHED = 564.9998 1-4 NB = 246.5724 1-4 EEL = 0.0000 VDWAALS = 755.5551 EELEC = -6629.4721 EHBOND = 0.0000 RESTRAINT = 14.7579 EAMBER (non-restraint) = -4941.0246 Ewald error estimate: 0.5192E-03 ------------------------------------------------------------------------------ NSTEP = 4700 TIME(PS) = 9.400 TEMP(K) = 310.06 PRESS = 0.0 Etot = -3629.4437 EKtot = 1329.0205 EPtot = -4958.4642 BOND = 79.3483 ANGLE = 37.7942 DIHED = 559.2219 1-4 NB = 243.8042 1-4 EEL = 0.0000 VDWAALS = 726.4159 EELEC = -6617.9631 EHBOND = 0.0000 RESTRAINT = 12.9144 EAMBER (non-restraint) = -4971.3787 Ewald error estimate: 0.2632E-03 ------------------------------------------------------------------------------ NSTEP = 4800 TIME(PS) = 9.600 TEMP(K) = 302.81 PRESS = 0.0 Etot = -3658.1046 EKtot = 1297.9561 EPtot = -4956.0607 BOND = 72.9046 ANGLE = 44.3162 DIHED = 562.7009 1-4 NB = 245.2551 1-4 EEL = 0.0000 VDWAALS = 738.1053 EELEC = -6634.7541 EHBOND = 0.0000 RESTRAINT = 15.4113 EAMBER (non-restraint) = -4971.4720 Ewald error estimate: 0.5214E-03 ------------------------------------------------------------------------------ NSTEP = 4900 TIME(PS) = 9.800 TEMP(K) = 304.73 PRESS = 0.0 Etot = -3702.1093 EKtot = 1306.1896 EPtot = -5008.2988 BOND = 76.0303 ANGLE = 39.7671 DIHED = 559.6579 1-4 NB = 246.4257 1-4 EEL = 0.0000 VDWAALS = 765.4664 EELEC = -6712.3478 EHBOND = 0.0000 RESTRAINT = 16.7015 EAMBER (non-restraint) = -5025.0004 Ewald error estimate: 0.3699E-03 ------------------------------------------------------------------------------ NSTEP = 5000 TIME(PS) = 10.000 TEMP(K) = 307.90 PRESS = 0.0 Etot = -3702.0332 EKtot = 1319.7728 EPtot = -5021.8060 BOND = 73.7213 ANGLE = 37.2640 DIHED = 558.2024 1-4 NB = 247.2847 1-4 EEL = 0.0000 VDWAALS = 763.4168 EELEC = -6714.7297 EHBOND = 0.0000 RESTRAINT = 13.0346 EAMBER (non-restraint) = -5034.8405 Ewald error estimate: 0.3641E-04 ------------------------------------------------------------------------------ NSTEP = 5100 TIME(PS) = 10.200 TEMP(K) = 304.67 PRESS = 0.0 Etot = -3697.9510 EKtot = 1305.9406 EPtot = -5003.8917 BOND = 78.0135 ANGLE = 36.8805 DIHED = 557.3370 1-4 NB = 244.1935 1-4 EEL = 0.0000 VDWAALS = 690.9917 EELEC = -6621.8477 EHBOND = 0.0000 RESTRAINT = 10.5399 EAMBER (non-restraint) = -5014.4316 Ewald error estimate: 0.1619E-03 ------------------------------------------------------------------------------ NSTEP = 5200 TIME(PS) = 10.400 TEMP(K) = 304.51 PRESS = 0.0 Etot = -3708.4568 EKtot = 1305.2541 EPtot = -5013.7109 BOND = 73.4222 ANGLE = 40.0249 DIHED = 561.6140 1-4 NB = 244.2635 1-4 EEL = 0.0000 VDWAALS = 719.4088 EELEC = -6666.7270 EHBOND = 0.0000 RESTRAINT = 14.2828 EAMBER (non-restraint) = -5027.9937 Ewald error estimate: 0.3549E-03 ------------------------------------------------------------------------------ NSTEP = 5300 TIME(PS) = 10.600 TEMP(K) = 298.41 PRESS = 0.0 Etot = -3732.3610 EKtot = 1279.0843 EPtot = -5011.4453 BOND = 81.3359 ANGLE = 38.8385 DIHED = 556.8883 1-4 NB = 247.1610 1-4 EEL = 0.0000 VDWAALS = 746.3671 EELEC = -6694.9619 EHBOND = 0.0000 RESTRAINT = 12.9259 EAMBER (non-restraint) = -5024.3711 Ewald error estimate: 0.1929E-03 ------------------------------------------------------------------------------ NSTEP = 5400 TIME(PS) = 10.800 TEMP(K) = 301.27 PRESS = 0.0 Etot = -3764.1392 EKtot = 1291.3366 EPtot = -5055.4758 BOND = 79.0951 ANGLE = 42.2193 DIHED = 556.8309 1-4 NB = 242.5712 1-4 EEL = 0.0000 VDWAALS = 734.5467 EELEC = -6721.3883 EHBOND = 0.0000 RESTRAINT = 10.6493 EAMBER (non-restraint) = -5066.1251 Ewald error estimate: 0.1137E-03 ------------------------------------------------------------------------------ NSTEP = 5500 TIME(PS) = 11.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -3780.4784 EKtot = 1293.9686 EPtot = -5074.4469 BOND = 75.5402 ANGLE = 37.5568 DIHED = 563.2933 1-4 NB = 245.2658 1-4 EEL = 0.0000 VDWAALS = 740.3283 EELEC = -6751.2245 EHBOND = 0.0000 RESTRAINT = 14.7932 EAMBER (non-restraint) = -5089.2401 Ewald error estimate: 0.3052E-03 ------------------------------------------------------------------------------ NSTEP = 5600 TIME(PS) = 11.200 TEMP(K) = 288.96 PRESS = 0.0 Etot = -3756.7765 EKtot = 1238.5796 EPtot = -4995.3562 BOND = 70.2212 ANGLE = 41.9028 DIHED = 562.1891 1-4 NB = 249.3316 1-4 EEL = 0.0000 VDWAALS = 713.2223 EELEC = -6646.3879 EHBOND = 0.0000 RESTRAINT = 14.1647 EAMBER (non-restraint) = -5009.5208 Ewald error estimate: 0.1137E-03 ------------------------------------------------------------------------------ NSTEP = 5700 TIME(PS) = 11.400 TEMP(K) = 294.92 PRESS = 0.0 Etot = -3747.8448 EKtot = 1264.1341 EPtot = -5011.9789 BOND = 76.0746 ANGLE = 42.6306 DIHED = 559.3072 1-4 NB = 251.3251 1-4 EEL = 0.0000 VDWAALS = 694.2467 EELEC = -6647.7137 EHBOND = 0.0000 RESTRAINT = 12.1505 EAMBER (non-restraint) = -5024.1294 Ewald error estimate: 0.2921E-03 ------------------------------------------------------------------------------ NSTEP = 5800 TIME(PS) = 11.600 TEMP(K) = 295.58 PRESS = 0.0 Etot = -3717.1542 EKtot = 1266.9526 EPtot = -4984.1068 BOND = 68.7419 ANGLE = 43.0959 DIHED = 559.6134 1-4 NB = 249.9194 1-4 EEL = 0.0000 VDWAALS = 686.5915 EELEC = -6604.1682 EHBOND = 0.0000 RESTRAINT = 12.0993 EAMBER (non-restraint) = -4996.2062 Ewald error estimate: 0.1433E-03 ------------------------------------------------------------------------------ NSTEP = 5900 TIME(PS) = 11.800 TEMP(K) = 315.21 PRESS = 0.0 Etot = -3690.1481 EKtot = 1351.0941 EPtot = -5041.2422 BOND = 64.9819 ANGLE = 36.3897 DIHED = 560.9858 1-4 NB = 248.8509 1-4 EEL = 0.0000 VDWAALS = 811.2039 EELEC = -6776.7235 EHBOND = 0.0000 RESTRAINT = 13.0691 EAMBER (non-restraint) = -5054.3113 Ewald error estimate: 0.7614E-04 ------------------------------------------------------------------------------ NSTEP = 6000 TIME(PS) = 12.000 TEMP(K) = 292.17 PRESS = 0.0 Etot = -3729.7128 EKtot = 1252.3642 EPtot = -4982.0769 BOND = 62.8011 ANGLE = 40.0007 DIHED = 551.8015 1-4 NB = 257.8430 1-4 EEL = 0.0000 VDWAALS = 704.1562 EELEC = -6612.8956 EHBOND = 0.0000 RESTRAINT = 14.2162 EAMBER (non-restraint) = -4996.2931 Ewald error estimate: 0.1839E-03 ------------------------------------------------------------------------------ NSTEP = 6100 TIME(PS) = 12.200 TEMP(K) = 299.51 PRESS = 0.0 Etot = -3731.6739 EKtot = 1283.7939 EPtot = -5015.4678 BOND = 65.3115 ANGLE = 35.1282 DIHED = 556.4701 1-4 NB = 255.0099 1-4 EEL = 0.0000 VDWAALS = 701.9532 EELEC = -6640.7993 EHBOND = 0.0000 RESTRAINT = 11.4587 EAMBER (non-restraint) = -5026.9264 Ewald error estimate: 0.7832E-04 ------------------------------------------------------------------------------ NSTEP = 6200 TIME(PS) = 12.400 TEMP(K) = 297.81 PRESS = 0.0 Etot = -3779.4275 EKtot = 1276.5338 EPtot = -5055.9613 BOND = 60.1551 ANGLE = 33.0918 DIHED = 556.4174 1-4 NB = 250.1992 1-4 EEL = 0.0000 VDWAALS = 770.5179 EELEC = -6738.4181 EHBOND = 0.0000 RESTRAINT = 12.0753 EAMBER (non-restraint) = -5068.0366 Ewald error estimate: 0.1053E-03 ------------------------------------------------------------------------------ NSTEP = 6300 TIME(PS) = 12.600 TEMP(K) = 294.82 PRESS = 0.0 Etot = -3756.1475 EKtot = 1263.6918 EPtot = -5019.8392 BOND = 60.7312 ANGLE = 43.9695 DIHED = 550.6023 1-4 NB = 250.0571 1-4 EEL = 0.0000 VDWAALS = 696.6978 EELEC = -6632.3139 EHBOND = 0.0000 RESTRAINT = 10.4167 EAMBER (non-restraint) = -5030.2559 Ewald error estimate: 0.6877E-03 ------------------------------------------------------------------------------ NSTEP = 6400 TIME(PS) = 12.800 TEMP(K) = 296.33 PRESS = 0.0 Etot = -3732.3630 EKtot = 1270.1594 EPtot = -5002.5224 BOND = 65.0286 ANGLE = 29.4446 DIHED = 553.7381 1-4 NB = 253.2054 1-4 EEL = 0.0000 VDWAALS = 781.2763 EELEC = -6696.0754 EHBOND = 0.0000 RESTRAINT = 10.8601 EAMBER (non-restraint) = -5013.3825 Ewald error estimate: 0.6698E-04 ------------------------------------------------------------------------------ NSTEP = 6500 TIME(PS) = 13.000 TEMP(K) = 293.35 PRESS = 0.0 Etot = -3735.5297 EKtot = 1257.4045 EPtot = -4992.9342 BOND = 75.8990 ANGLE = 39.5096 DIHED = 551.7340 1-4 NB = 247.9198 1-4 EEL = 0.0000 VDWAALS = 811.6786 EELEC = -6733.9523 EHBOND = 0.0000 RESTRAINT = 14.2771 EAMBER (non-restraint) = -5007.2113 Ewald error estimate: 0.1406E-05 ------------------------------------------------------------------------------ NSTEP = 6600 TIME(PS) = 13.200 TEMP(K) = 295.04 PRESS = 0.0 Etot = -3690.9032 EKtot = 1264.6409 EPtot = -4955.5441 BOND = 78.3846 ANGLE = 40.1011 DIHED = 554.6848 1-4 NB = 240.1267 1-4 EEL = 0.0000 VDWAALS = 741.1150 EELEC = -6622.8564 EHBOND = 0.0000 RESTRAINT = 12.9000 EAMBER (non-restraint) = -4968.4441 Ewald error estimate: 0.7070E-03 ------------------------------------------------------------------------------ NSTEP = 6700 TIME(PS) = 13.400 TEMP(K) = 304.72 PRESS = 0.0 Etot = -3706.1786 EKtot = 1306.1532 EPtot = -5012.3318 BOND = 75.5690 ANGLE = 32.6606 DIHED = 558.3785 1-4 NB = 243.7221 1-4 EEL = 0.0000 VDWAALS = 763.5732 EELEC = -6698.5352 EHBOND = 0.0000 RESTRAINT = 12.3000 EAMBER (non-restraint) = -5024.6317 Ewald error estimate: 0.5661E-03 ------------------------------------------------------------------------------ NSTEP = 6800 TIME(PS) = 13.600 TEMP(K) = 301.44 PRESS = 0.0 Etot = -3702.6234 EKtot = 1292.1032 EPtot = -4994.7266 BOND = 79.0216 ANGLE = 47.0288 DIHED = 563.3161 1-4 NB = 251.9515 1-4 EEL = 0.0000 VDWAALS = 769.0035 EELEC = -6719.7676 EHBOND = 0.0000 RESTRAINT = 14.7194 EAMBER (non-restraint) = -5009.4460 Ewald error estimate: 0.6467E-03 ------------------------------------------------------------------------------ NSTEP = 6900 TIME(PS) = 13.800 TEMP(K) = 302.55 PRESS = 0.0 Etot = -3707.0873 EKtot = 1296.8454 EPtot = -5003.9327 BOND = 80.9657 ANGLE = 39.3330 DIHED = 556.3830 1-4 NB = 241.5202 1-4 EEL = 0.0000 VDWAALS = 698.2277 EELEC = -6631.6423 EHBOND = 0.0000 RESTRAINT = 11.2800 EAMBER (non-restraint) = -5015.2127 Ewald error estimate: 0.1619E-03 ------------------------------------------------------------------------------ NSTEP = 7000 TIME(PS) = 14.000 TEMP(K) = 304.90 PRESS = 0.0 Etot = -3715.0527 EKtot = 1306.9009 EPtot = -5021.9536 BOND = 60.9712 ANGLE = 38.3586 DIHED = 559.7898 1-4 NB = 246.6557 1-4 EEL = 0.0000 VDWAALS = 791.5260 EELEC = -6731.0901 EHBOND = 0.0000 RESTRAINT = 11.8353 EAMBER (non-restraint) = -5033.7889 Ewald error estimate: 0.3038E-04 ------------------------------------------------------------------------------ NSTEP = 7100 TIME(PS) = 14.200 TEMP(K) = 294.01 PRESS = 0.0 Etot = -3769.7616 EKtot = 1260.2289 EPtot = -5029.9906 BOND = 65.3345 ANGLE = 33.6314 DIHED = 560.8197 1-4 NB = 249.1587 1-4 EEL = 0.0000 VDWAALS = 746.9900 EELEC = -6697.7814 EHBOND = 0.0000 RESTRAINT = 11.8565 EAMBER (non-restraint) = -5041.8471 Ewald error estimate: 0.2011E-03 ------------------------------------------------------------------------------ NSTEP = 7200 TIME(PS) = 14.400 TEMP(K) = 287.51 PRESS = 0.0 Etot = -3790.5753 EKtot = 1232.3875 EPtot = -5022.9628 BOND = 74.2926 ANGLE = 39.7630 DIHED = 558.8178 1-4 NB = 245.7051 1-4 EEL = 0.0000 VDWAALS = 727.8237 EELEC = -6682.4311 EHBOND = 0.0000 RESTRAINT = 13.0661 EAMBER (non-restraint) = -5036.0290 Ewald error estimate: 0.1558E-04 ------------------------------------------------------------------------------ NSTEP = 7300 TIME(PS) = 14.600 TEMP(K) = 304.56 PRESS = 0.0 Etot = -3764.5713 EKtot = 1305.4517 EPtot = -5070.0230 BOND = 78.2503 ANGLE = 36.4668 DIHED = 556.9817 1-4 NB = 244.1629 1-4 EEL = 0.0000 VDWAALS = 718.4149 EELEC = -6722.3152 EHBOND = 0.0000 RESTRAINT = 18.0156 EAMBER (non-restraint) = -5088.0386 Ewald error estimate: 0.4573E-04 ------------------------------------------------------------------------------ NSTEP = 7400 TIME(PS) = 14.800 TEMP(K) = 296.50 PRESS = 0.0 Etot = -3768.2350 EKtot = 1270.9076 EPtot = -5039.1426 BOND = 75.0830 ANGLE = 37.1469 DIHED = 560.1579 1-4 NB = 248.3560 1-4 EEL = 0.0000 VDWAALS = 752.4835 EELEC = -6727.0379 EHBOND = 0.0000 RESTRAINT = 14.6680 EAMBER (non-restraint) = -5053.8106 Ewald error estimate: 0.1650E-03 ------------------------------------------------------------------------------ NSTEP = 7500 TIME(PS) = 15.000 TEMP(K) = 299.55 PRESS = 0.0 Etot = -3764.6506 EKtot = 1283.9882 EPtot = -5048.6388 BOND = 72.2943 ANGLE = 38.5261 DIHED = 560.6077 1-4 NB = 252.2253 1-4 EEL = 0.0000 VDWAALS = 745.1814 EELEC = -6732.4855 EHBOND = 0.0000 RESTRAINT = 15.0119 EAMBER (non-restraint) = -5063.6507 Ewald error estimate: 0.2316E-03 ------------------------------------------------------------------------------ NSTEP = 7600 TIME(PS) = 15.200 TEMP(K) = 297.67 PRESS = 0.0 Etot = -3769.0758 EKtot = 1275.9215 EPtot = -5044.9973 BOND = 61.9885 ANGLE = 37.5948 DIHED = 556.4849 1-4 NB = 254.8528 1-4 EEL = 0.0000 VDWAALS = 688.0279 EELEC = -6658.2535 EHBOND = 0.0000 RESTRAINT = 14.3072 EAMBER (non-restraint) = -5059.3045 Ewald error estimate: 0.6984E-04 ------------------------------------------------------------------------------ NSTEP = 7700 TIME(PS) = 15.400 TEMP(K) = 293.92 PRESS = 0.0 Etot = -3740.0031 EKtot = 1259.8559 EPtot = -4999.8590 BOND = 66.5796 ANGLE = 43.1099 DIHED = 559.3276 1-4 NB = 250.2672 1-4 EEL = 0.0000 VDWAALS = 767.4719 EELEC = -6701.5440 EHBOND = 0.0000 RESTRAINT = 14.9289 EAMBER (non-restraint) = -5014.7878 Ewald error estimate: 0.4822E-03 ------------------------------------------------------------------------------ NSTEP = 7800 TIME(PS) = 15.600 TEMP(K) = 291.53 PRESS = 0.0 Etot = -3741.9201 EKtot = 1249.6025 EPtot = -4991.5226 BOND = 71.3181 ANGLE = 43.7641 DIHED = 563.1217 1-4 NB = 250.1697 1-4 EEL = 0.0000 VDWAALS = 669.9211 EELEC = -6603.4852 EHBOND = 0.0000 RESTRAINT = 13.6678 EAMBER (non-restraint) = -5005.1904 Ewald error estimate: 0.3622E-03 ------------------------------------------------------------------------------ NSTEP = 7900 TIME(PS) = 15.800 TEMP(K) = 299.30 PRESS = 0.0 Etot = -3752.3924 EKtot = 1282.9301 EPtot = -5035.3225 BOND = 66.1303 ANGLE = 40.1783 DIHED = 556.6832 1-4 NB = 252.2497 1-4 EEL = 0.0000 VDWAALS = 709.0082 EELEC = -6671.1071 EHBOND = 0.0000 RESTRAINT = 11.5350 EAMBER (non-restraint) = -5046.8575 Ewald error estimate: 0.2608E-03 ------------------------------------------------------------------------------ NSTEP = 8000 TIME(PS) = 16.000 TEMP(K) = 287.08 PRESS = 0.0 Etot = -3763.0385 EKtot = 1230.5225 EPtot = -4993.5610 BOND = 66.2982 ANGLE = 45.4634 DIHED = 554.6969 1-4 NB = 250.6707 1-4 EEL = 0.0000 VDWAALS = 754.2982 EELEC = -6677.5582 EHBOND = 0.0000 RESTRAINT = 12.5698 EAMBER (non-restraint) = -5006.1308 Ewald error estimate: 0.5187E-03 ------------------------------------------------------------------------------ NSTEP = 8100 TIME(PS) = 16.200 TEMP(K) = 290.01 PRESS = 0.0 Etot = -3732.3917 EKtot = 1243.0759 EPtot = -4975.4676 BOND = 81.8446 ANGLE = 36.1156 DIHED = 558.1239 1-4 NB = 245.5719 1-4 EEL = 0.0000 VDWAALS = 783.3450 EELEC = -6692.1421 EHBOND = 0.0000 RESTRAINT = 11.6735 EAMBER (non-restraint) = -4987.1411 Ewald error estimate: 0.1538E-03 ------------------------------------------------------------------------------ NSTEP = 8200 TIME(PS) = 16.400 TEMP(K) = 303.34 PRESS = 0.0 Etot = -3719.6278 EKtot = 1300.2485 EPtot = -5019.8764 BOND = 78.0547 ANGLE = 42.3520 DIHED = 558.1120 1-4 NB = 244.8704 1-4 EEL = 0.0000 VDWAALS = 742.9699 EELEC = -6699.8746 EHBOND = 0.0000 RESTRAINT = 13.6393 EAMBER (non-restraint) = -5033.5157 Ewald error estimate: 0.4565E-03 ------------------------------------------------------------------------------ NSTEP = 8300 TIME(PS) = 16.600 TEMP(K) = 308.54 PRESS = 0.0 Etot = -3675.3763 EKtot = 1322.5052 EPtot = -4997.8814 BOND = 87.9274 ANGLE = 43.0863 DIHED = 552.7231 1-4 NB = 246.9637 1-4 EEL = 0.0000 VDWAALS = 736.3389 EELEC = -6679.8141 EHBOND = 0.0000 RESTRAINT = 14.8933 EAMBER (non-restraint) = -5012.7747 Ewald error estimate: 0.2840E-03 ------------------------------------------------------------------------------ NSTEP = 8400 TIME(PS) = 16.800 TEMP(K) = 297.91 PRESS = 0.0 Etot = -3672.4933 EKtot = 1276.9570 EPtot = -4949.4503 BOND = 82.4317 ANGLE = 44.2377 DIHED = 557.8819 1-4 NB = 243.7998 1-4 EEL = 0.0000 VDWAALS = 714.5061 EELEC = -6607.7232 EHBOND = 0.0000 RESTRAINT = 15.4157 EAMBER (non-restraint) = -4964.8660 Ewald error estimate: 0.1500E-03 ------------------------------------------------------------------------------ NSTEP = 8500 TIME(PS) = 17.000 TEMP(K) = 309.87 PRESS = 0.0 Etot = -3666.3741 EKtot = 1328.2100 EPtot = -4994.5841 BOND = 79.4153 ANGLE = 37.9982 DIHED = 566.2379 1-4 NB = 239.7304 1-4 EEL = 0.0000 VDWAALS = 713.0609 EELEC = -6645.8705 EHBOND = 0.0000 RESTRAINT = 14.8437 EAMBER (non-restraint) = -5009.4278 Ewald error estimate: 0.8642E-04 ------------------------------------------------------------------------------ NSTEP = 8600 TIME(PS) = 17.200 TEMP(K) = 308.68 PRESS = 0.0 Etot = -3691.8084 EKtot = 1323.1358 EPtot = -5014.9441 BOND = 82.1084 ANGLE = 41.9708 DIHED = 562.4480 1-4 NB = 242.4175 1-4 EEL = 0.0000 VDWAALS = 790.1996 EELEC = -6748.4367 EHBOND = 0.0000 RESTRAINT = 14.3484 EAMBER (non-restraint) = -5029.2925 Ewald error estimate: 0.5638E-04 ------------------------------------------------------------------------------ NSTEP = 8700 TIME(PS) = 17.400 TEMP(K) = 298.24 PRESS = 0.0 Etot = -3680.2024 EKtot = 1278.3704 EPtot = -4958.5728 BOND = 87.3230 ANGLE = 41.7450 DIHED = 554.6408 1-4 NB = 246.7192 1-4 EEL = 0.0000 VDWAALS = 734.3630 EELEC = -6636.7668 EHBOND = 0.0000 RESTRAINT = 13.4029 EAMBER (non-restraint) = -4971.9758 Ewald error estimate: 0.2763E-03 ------------------------------------------------------------------------------ NSTEP = 8800 TIME(PS) = 17.600 TEMP(K) = 301.83 PRESS = 0.0 Etot = -3689.7495 EKtot = 1293.7574 EPtot = -4983.5069 BOND = 77.5693 ANGLE = 35.5234 DIHED = 561.7347 1-4 NB = 250.4848 1-4 EEL = 0.0000 VDWAALS = 721.5929 EELEC = -6647.6916 EHBOND = 0.0000 RESTRAINT = 17.2797 EAMBER (non-restraint) = -5000.7866 Ewald error estimate: 0.1642E-03 ------------------------------------------------------------------------------ NSTEP = 8900 TIME(PS) = 17.800 TEMP(K) = 309.97 PRESS = 0.0 Etot = -3674.2724 EKtot = 1328.6283 EPtot = -5002.9007 BOND = 77.5578 ANGLE = 34.1882 DIHED = 563.0872 1-4 NB = 249.7105 1-4 EEL = 0.0000 VDWAALS = 723.9235 EELEC = -6663.6770 EHBOND = 0.0000 RESTRAINT = 12.3091 EAMBER (non-restraint) = -5015.2098 Ewald error estimate: 0.2356E-03 ------------------------------------------------------------------------------ NSTEP = 9000 TIME(PS) = 18.000 TEMP(K) = 291.97 PRESS = 0.0 Etot = -3694.8408 EKtot = 1251.4779 EPtot = -4946.3186 BOND = 73.6897 ANGLE = 45.1239 DIHED = 549.9368 1-4 NB = 252.8133 1-4 EEL = 0.0000 VDWAALS = 647.5908 EELEC = -6528.3589 EHBOND = 0.0000 RESTRAINT = 12.8856 EAMBER (non-restraint) = -4959.2043 Ewald error estimate: 0.2844E-03 ------------------------------------------------------------------------------ NSTEP = 9100 TIME(PS) = 18.200 TEMP(K) = 300.06 PRESS = 0.0 Etot = -3757.4159 EKtot = 1286.1477 EPtot = -5043.5637 BOND = 69.9000 ANGLE = 36.0668 DIHED = 558.7939 1-4 NB = 250.5938 1-4 EEL = 0.0000 VDWAALS = 801.3744 EELEC = -6775.2598 EHBOND = 0.0000 RESTRAINT = 14.9672 EAMBER (non-restraint) = -5058.5309 Ewald error estimate: 0.1794E-03 ------------------------------------------------------------------------------ NSTEP = 9200 TIME(PS) = 18.400 TEMP(K) = 295.87 PRESS = 0.0 Etot = -3760.0586 EKtot = 1268.2166 EPtot = -5028.2752 BOND = 57.8015 ANGLE = 38.2427 DIHED = 558.6122 1-4 NB = 249.9596 1-4 EEL = 0.0000 VDWAALS = 759.0217 EELEC = -6704.7347 EHBOND = 0.0000 RESTRAINT = 12.8219 EAMBER (non-restraint) = -5041.0970 Ewald error estimate: 0.2299E-04 ------------------------------------------------------------------------------ NSTEP = 9300 TIME(PS) = 18.600 TEMP(K) = 301.54 PRESS = 0.0 Etot = -3740.5644 EKtot = 1292.5254 EPtot = -5033.0898 BOND = 74.1842 ANGLE = 39.3977 DIHED = 550.1756 1-4 NB = 249.7628 1-4 EEL = 0.0000 VDWAALS = 819.1493 EELEC = -6780.3300 EHBOND = 0.0000 RESTRAINT = 14.5705 EAMBER (non-restraint) = -5047.6603 Ewald error estimate: 0.8058E-04 ------------------------------------------------------------------------------ NSTEP = 9400 TIME(PS) = 18.800 TEMP(K) = 297.97 PRESS = 0.0 Etot = -3746.6387 EKtot = 1277.2046 EPtot = -5023.8432 BOND = 60.4900 ANGLE = 41.8818 DIHED = 558.6157 1-4 NB = 248.5101 1-4 EEL = 0.0000 VDWAALS = 760.2127 EELEC = -6706.4021 EHBOND = 0.0000 RESTRAINT = 12.8485 EAMBER (non-restraint) = -5036.6918 Ewald error estimate: 0.9238E-04 ------------------------------------------------------------------------------ NSTEP = 9500 TIME(PS) = 19.000 TEMP(K) = 299.53 PRESS = 0.0 Etot = -3762.2597 EKtot = 1283.8978 EPtot = -5046.1575 BOND = 68.4281 ANGLE = 33.8513 DIHED = 567.0929 1-4 NB = 243.0518 1-4 EEL = 0.0000 VDWAALS = 742.6026 EELEC = -6715.1291 EHBOND = 0.0000 RESTRAINT = 13.9448 EAMBER (non-restraint) = -5060.1023 Ewald error estimate: 0.1965E-03 ------------------------------------------------------------------------------ NSTEP = 9600 TIME(PS) = 19.200 TEMP(K) = 295.02 PRESS = 0.0 Etot = -3753.4934 EKtot = 1264.5553 EPtot = -5018.0487 BOND = 66.6555 ANGLE = 44.9275 DIHED = 557.0655 1-4 NB = 246.7517 1-4 EEL = 0.0000 VDWAALS = 692.2902 EELEC = -6639.2518 EHBOND = 0.0000 RESTRAINT = 13.5126 EAMBER (non-restraint) = -5031.5613 Ewald error estimate: 0.2376E-03 ------------------------------------------------------------------------------ NSTEP = 9700 TIME(PS) = 19.400 TEMP(K) = 306.58 PRESS = 0.0 Etot = -3749.2573 EKtot = 1314.1301 EPtot = -5063.3874 BOND = 59.0896 ANGLE = 38.6682 DIHED = 555.8846 1-4 NB = 252.4063 1-4 EEL = 0.0000 VDWAALS = 696.1733 EELEC = -6683.4253 EHBOND = 0.0000 RESTRAINT = 17.8159 EAMBER (non-restraint) = -5081.2033 Ewald error estimate: 0.1840E-03 ------------------------------------------------------------------------------ NSTEP = 9800 TIME(PS) = 19.600 TEMP(K) = 307.36 PRESS = 0.0 Etot = -3754.3793 EKtot = 1317.4710 EPtot = -5071.8503 BOND = 56.2094 ANGLE = 33.2625 DIHED = 563.2812 1-4 NB = 249.8556 1-4 EEL = 0.0000 VDWAALS = 817.3880 EELEC = -6806.8314 EHBOND = 0.0000 RESTRAINT = 14.9844 EAMBER (non-restraint) = -5086.8347 Ewald error estimate: 0.4587E-03 ------------------------------------------------------------------------------ NSTEP = 9900 TIME(PS) = 19.800 TEMP(K) = 308.86 PRESS = 0.0 Etot = -3714.1662 EKtot = 1323.9025 EPtot = -5038.0686 BOND = 76.2778 ANGLE = 46.4062 DIHED = 555.6402 1-4 NB = 250.6082 1-4 EEL = 0.0000 VDWAALS = 745.5453 EELEC = -6727.1575 EHBOND = 0.0000 RESTRAINT = 14.6111 EAMBER (non-restraint) = -5052.6798 Ewald error estimate: 0.6549E-04 ------------------------------------------------------------------------------ NSTEP = 10000 TIME(PS) = 20.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -3707.3278 EKtot = 1288.0127 EPtot = -4995.3405 BOND = 70.3603 ANGLE = 45.3855 DIHED = 556.0188 1-4 NB = 252.9168 1-4 EEL = 0.0000 VDWAALS = 680.2730 EELEC = -6617.6302 EHBOND = 0.0000 RESTRAINT = 17.3352 EAMBER (non-restraint) = -5012.6757 Ewald error estimate: 0.2447E-03 ------------------------------------------------------------------------------ A V E R A G E S O V E R 10000 S T E P S NSTEP = 10000 TIME(PS) = 20.000 TEMP(K) = 284.83 PRESS = 0.0 Etot = -3864.4917 EKtot = 1220.8941 EPtot = -5085.3858 BOND = 71.6231 ANGLE = 38.0877 DIHED = 556.7803 1-4 NB = 247.8700 1-4 EEL = 0.0000 VDWAALS = 777.8070 EELEC = -6790.5394 EHBOND = 0.0000 RESTRAINT = 12.9856 EAMBER (non-restraint) = -5098.3714 Ewald error estimate: 0.2256E-03 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 10000 TIME(PS) = 20.000 TEMP(K) = 44.64 PRESS = 0.0 Etot = 446.1919 EKtot = 191.3227 EPtot = 258.4234 BOND = 10.8668 ANGLE = 6.2382 DIHED = 5.3883 1-4 NB = 4.2935 1-4 EEL = 0.0000 VDWAALS = 120.1622 EELEC = 353.3743 EHBOND = 0.0000 RESTRAINT = 2.6545 EAMBER (non-restraint) = 255.7688 Ewald error estimate: 0.1725E-03 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | Build the list 51.22 (99.46% of List ) | Other 0.28 ( 0.54% of List ) | List time 51.50 ( 7.17% of Nonbo) | Short_ene time 551.84 (98.86% of Direc) | Other 6.37 ( 1.14% of Direc) | Direct Ewald time 558.22 (83.76% of Ewald) | Adjust Ewald time 3.98 ( 0.60% of Ewald) | Self Ewald time 0.04 ( 0.01% of Ewald) | Fill Bspline coeffs 5.32 ( 5.18% of Recip) | Fill charge grid 12.35 (12.04% of Recip) | Scalar sum 21.46 (20.92% of Recip) | Grad sum 19.53 (19.03% of Recip) | FFT time 43.84 (42.73% of Recip) | Other 0.10 ( 0.09% of Recip) | Recip Ewald time 102.59 (15.39% of Ewald) | Force Adjust 0.14 ( 0.02% of Ewald) | Virial junk 0.58 ( 0.09% of Ewald) | Other 0.88 ( 0.13% of Ewald) | Ewald time 666.45 (92.82% of Nonbo) | Other 0.07 ( 0.01% of Nonbo) | Nonbond force 718.03 (99.09% of Force) | Bond/Angle/Dihedral 6.38 ( 0.88% of Force) | Other 0.23 ( 0.03% of Force) | Force time 724.64 (97.27% of Runmd) | Shake time 2.56 ( 0.34% of Runmd) | Verlet update time 17.69 ( 2.37% of Runmd) | Other 0.07 ( 0.01% of Runmd) | Runmd Time 744.95 (100.0% of Total) | Other 0.06 ( 0.01% of Total) | Total time 745.02 (100.0% of ALL ) | Highest rstack allocated: 137937 | Highest istack allocated: 2085 | Job began at 18:56:34.253 on 05/18/2009 | Setup done at 18:56:34.323 on 05/18/2009 | Run done at 19:08:59.278 on 05/18/2009 | wallclock() was called 441772 times