------------------------------------------------------- Amber 8 SANDER Scripps/UCSF 2004 ------------------------------------------------------- | Run on 02/24/2004 at 19:03:43 File Assignments: | MDIN: polyAT_wat_md1.in | MDOUT: polyAT_wat_md1.out |INPCRD: polyAT_wat_min2.rst | PARM: polyAT_wat.prmtop |RESTRT: polyAT_wat_md1.rst | REFC: polyAT_wat_min2.rst | MDVEL: mdvel | MDEN: mden | MDCRD: polyAT_wat_md1.mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: polyA-polyT 10-mer: 20ps MD with res on DNA &cntrl imin = 0, irest = 0, ntx = 1, ntb = 1, cut = 10, 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 = 100, ntwr = 1000 &end Keep DNA fixed with weak restraints 10.0 RES 1 20 END 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 = 21.666 | New format PARM file being parsed. | Version = 1.000 Date = 02/19/04 Time = 17:07:52 NATOM = 9560 NTYPES = 17 NBONH = 9138 MBONA = 452 NTHETH = 554 MTHETA = 694 NPHIH = 1077 MPHIA = 1238 NHPARM = 0 NPARM = 0 NNB = 15434 NRES = 3006 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 777195 | Hollerith 60368 | Integer 529599 | Max Pairs 1376640 | Max Rstack 379034 | Max Istack 47800 | Total 16901 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 = 1, irest = 0, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 100, ntrx = 1, ntwr = 1000 iwrap = 0, ntwx = 100, 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 = 53.071 Box Y = 53.071 Box Z = 53.071 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 LOADING THE CONSTRAINED ATOMS AS GROUPS 5. REFERENCE ATOM COORDINATES ----- READING GROUP 1; TITLE: Keep DNA fixed with weak restraints GROUP 1 HAS HARMONIC CONSTRAINTS 10.00000 GRP 1 RES 1 TO 20 Number of atoms in this group = 638 ----- 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: 2968 | Atom division among processors: | 0 2390 4781 7172 9560 | Running AMBER/MPI version on 4 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 = 695864 | TOTAL SIZE OF NONBOND LIST = 2875895 NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -44677.2451 EKtot = 0.0000 EPtot = -44677.2451 BOND = 20.6745 ANGLE = 100.3333 DIHED = 400.8620 1-4 NB = 149.2705 1-4 EEL = -344.8710 VDWAALS = 7305.7013 EELEC = -52309.2157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1256E-03 ------------------------------------------------------------------------------ NSTEP = 100 TIME(PS) = 0.200 TEMP(K) = 60.37 PRESS = 0.0 Etot = -36781.9460 EKtot = 1171.9331 EPtot = -37953.8791 BOND = 48.4104 ANGLE = 129.3529 DIHED = 410.3916 1-4 NB = 151.7309 1-4 EEL = -344.8165 VDWAALS = 5426.8276 EELEC = -43793.8748 EHBOND = 0.0000 RESTRAINT = 18.0989 EAMBER (non-restraint) = -37971.9780 Ewald error estimate: 0.6861E-04 ------------------------------------------------------------------------------ NSTEP = 200 TIME(PS) = 0.400 TEMP(K) = 106.29 PRESS = 0.0 Etot = -35118.3921 EKtot = 2063.4993 EPtot = -37181.8914 BOND = 59.5165 ANGLE = 160.7121 DIHED = 417.1713 1-4 NB = 154.0978 1-4 EEL = -338.7987 VDWAALS = 5498.9119 EELEC = -43167.5773 EHBOND = 0.0000 RESTRAINT = 34.0750 EAMBER (non-restraint) = -37215.9665 Ewald error estimate: 0.1777E-03 ------------------------------------------------------------------------------ NSTEP = 300 TIME(PS) = 0.600 TEMP(K) = 140.56 PRESS = 0.0 Etot = -33715.8905 EKtot = 2728.7858 EPtot = -36444.6762 BOND = 84.7940 ANGLE = 200.6312 DIHED = 417.4919 1-4 NB = 152.4296 1-4 EEL = -346.9551 VDWAALS = 5144.8209 EELEC = -42148.4876 EHBOND = 0.0000 RESTRAINT = 50.5989 EAMBER (non-restraint) = -36495.2751 Ewald error estimate: 0.2373E-04 ------------------------------------------------------------------------------ NSTEP = 400 TIME(PS) = 0.800 TEMP(K) = 168.75 PRESS = 0.0 Etot = -32604.0626 EKtot = 3276.0536 EPtot = -35880.1162 BOND = 87.1286 ANGLE = 228.7197 DIHED = 424.4585 1-4 NB = 153.2245 1-4 EEL = -357.9438 VDWAALS = 5121.2894 EELEC = -41599.2225 EHBOND = 0.0000 RESTRAINT = 62.2293 EAMBER (non-restraint) = -35942.3455 Ewald error estimate: 0.2374E-03 ------------------------------------------------------------------------------ NSTEP = 500 TIME(PS) = 1.000 TEMP(K) = 186.37 PRESS = 0.0 Etot = -31742.5202 EKtot = 3618.1502 EPtot = -35360.6704 BOND = 90.5303 ANGLE = 220.0085 DIHED = 436.8925 1-4 NB = 163.6757 1-4 EEL = -344.4075 VDWAALS = 4836.4653 EELEC = -40837.1594 EHBOND = 0.0000 RESTRAINT = 73.3240 EAMBER (non-restraint) = -35433.9945 Ewald error estimate: 0.9921E-05 ------------------------------------------------------------------------------ NSTEP = 600 TIME(PS) = 1.200 TEMP(K) = 207.82 PRESS = 0.0 Etot = -30983.6767 EKtot = 4034.5958 EPtot = -35018.2725 BOND = 101.9359 ANGLE = 235.1258 DIHED = 433.6280 1-4 NB = 157.7238 1-4 EEL = -339.4625 VDWAALS = 4857.2163 EELEC = -40534.7105 EHBOND = 0.0000 RESTRAINT = 70.2708 EAMBER (non-restraint) = -35088.5433 Ewald error estimate: 0.5082E-04 ------------------------------------------------------------------------------ NSTEP = 700 TIME(PS) = 1.400 TEMP(K) = 225.45 PRESS = 0.0 Etot = -30293.1228 EKtot = 4376.9123 EPtot = -34670.0351 BOND = 104.4522 ANGLE = 235.6348 DIHED = 435.7205 1-4 NB = 165.4864 1-4 EEL = -335.8001 VDWAALS = 4707.1008 EELEC = -40049.2839 EHBOND = 0.0000 RESTRAINT = 66.6542 EAMBER (non-restraint) = -34736.6893 Ewald error estimate: 0.4199E-04 ------------------------------------------------------------------------------ NSTEP = 800 TIME(PS) = 1.600 TEMP(K) = 235.88 PRESS = 0.0 Etot = -29642.3233 EKtot = 4579.4281 EPtot = -34221.7514 BOND = 107.4631 ANGLE = 249.8067 DIHED = 432.6035 1-4 NB = 161.8543 1-4 EEL = -341.0820 VDWAALS = 4530.6022 EELEC = -39447.9853 EHBOND = 0.0000 RESTRAINT = 84.9862 EAMBER (non-restraint) = -34306.7376 Ewald error estimate: 0.2777E-04 ------------------------------------------------------------------------------ NSTEP = 900 TIME(PS) = 1.800 TEMP(K) = 245.55 PRESS = 0.0 Etot = -29250.8521 EKtot = 4767.0743 EPtot = -34017.9263 BOND = 139.0368 ANGLE = 261.9467 DIHED = 429.7725 1-4 NB = 154.1080 1-4 EEL = -347.1046 VDWAALS = 4420.3397 EELEC = -39164.6895 EHBOND = 0.0000 RESTRAINT = 88.6640 EAMBER (non-restraint) = -34106.5904 Ewald error estimate: 0.2125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.003886 0.02(Removed) NSTEP = 1000 TIME(PS) = 2.000 TEMP(K) = 250.61 PRESS = 0.0 Etot = -28895.4508 EKtot = 4865.2618 EPtot = -33760.7126 BOND = 114.1007 ANGLE = 272.9647 DIHED = 438.7912 1-4 NB = 165.1501 1-4 EEL = -322.4003 VDWAALS = 4222.6593 EELEC = -38748.3138 EHBOND = 0.0000 RESTRAINT = 96.3355 EAMBER (non-restraint) = -33857.0480 Ewald error estimate: 0.1183E-03 ------------------------------------------------------------------------------ NSTEP = 1100 TIME(PS) = 2.200 TEMP(K) = 260.06 PRESS = 0.0 Etot = -28538.2264 EKtot = 5048.8086 EPtot = -33587.0351 BOND = 129.2959 ANGLE = 256.5833 DIHED = 444.3348 1-4 NB = 168.7214 1-4 EEL = -341.4771 VDWAALS = 4296.0480 EELEC = -38634.4494 EHBOND = 0.0000 RESTRAINT = 93.9080 EAMBER (non-restraint) = -33680.9430 Ewald error estimate: 0.6588E-04 ------------------------------------------------------------------------------ NSTEP = 1200 TIME(PS) = 2.400 TEMP(K) = 264.60 PRESS = 0.0 Etot = -28260.4599 EKtot = 5136.8650 EPtot = -33397.3249 BOND = 143.4150 ANGLE = 282.7763 DIHED = 439.7146 1-4 NB = 158.8562 1-4 EEL = -364.6990 VDWAALS = 4159.9914 EELEC = -38305.9672 EHBOND = 0.0000 RESTRAINT = 88.5878 EAMBER (non-restraint) = -33485.9127 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ NSTEP = 1300 TIME(PS) = 2.600 TEMP(K) = 271.11 PRESS = 0.0 Etot = -27984.9868 EKtot = 5263.2004 EPtot = -33248.1872 BOND = 130.7517 ANGLE = 289.9185 DIHED = 449.3006 1-4 NB = 163.2428 1-4 EEL = -343.4826 VDWAALS = 4087.1016 EELEC = -38121.5110 EHBOND = 0.0000 RESTRAINT = 96.4913 EAMBER (non-restraint) = -33344.6785 Ewald error estimate: 0.3696E-03 ------------------------------------------------------------------------------ NSTEP = 1400 TIME(PS) = 2.800 TEMP(K) = 272.90 PRESS = 0.0 Etot = -27731.4751 EKtot = 5298.0648 EPtot = -33029.5399 BOND = 135.5822 ANGLE = 300.2991 DIHED = 448.7971 1-4 NB = 163.4969 1-4 EEL = -341.7199 VDWAALS = 4066.9075 EELEC = -37909.0488 EHBOND = 0.0000 RESTRAINT = 106.1460 EAMBER (non-restraint) = -33135.6859 Ewald error estimate: 0.9616E-04 ------------------------------------------------------------------------------ NSTEP = 1500 TIME(PS) = 3.000 TEMP(K) = 275.62 PRESS = 0.0 Etot = -27569.4744 EKtot = 5350.8931 EPtot = -32920.3676 BOND = 136.7238 ANGLE = 310.9242 DIHED = 444.3898 1-4 NB = 161.3652 1-4 EEL = -354.0048 VDWAALS = 3971.1609 EELEC = -37695.1194 EHBOND = 0.0000 RESTRAINT = 104.1927 EAMBER (non-restraint) = -33024.5603 Ewald error estimate: 0.2312E-04 ------------------------------------------------------------------------------ NSTEP = 1600 TIME(PS) = 3.200 TEMP(K) = 283.33 PRESS = 0.0 Etot = -27309.6844 EKtot = 5500.6169 EPtot = -32810.3012 BOND = 142.4531 ANGLE = 289.7771 DIHED = 442.4193 1-4 NB = 165.6339 1-4 EEL = -338.4127 VDWAALS = 3966.7406 EELEC = -37576.2328 EHBOND = 0.0000 RESTRAINT = 97.3202 EAMBER (non-restraint) = -32907.6214 Ewald error estimate: 0.8077E-04 ------------------------------------------------------------------------------ NSTEP = 1700 TIME(PS) = 3.400 TEMP(K) = 283.55 PRESS = 0.0 Etot = -27171.0400 EKtot = 5504.8540 EPtot = -32675.8940 BOND = 135.8608 ANGLE = 302.4955 DIHED = 452.4946 1-4 NB = 161.6253 1-4 EEL = -345.6516 VDWAALS = 3927.2068 EELEC = -37411.7925 EHBOND = 0.0000 RESTRAINT = 101.8670 EAMBER (non-restraint) = -32777.7610 Ewald error estimate: 0.3021E-04 ------------------------------------------------------------------------------ NSTEP = 1800 TIME(PS) = 3.600 TEMP(K) = 284.58 PRESS = 0.0 Etot = -27053.8034 EKtot = 5524.7837 EPtot = -32578.5871 BOND = 127.5644 ANGLE = 300.7152 DIHED = 449.5506 1-4 NB = 163.7018 1-4 EEL = -344.5648 VDWAALS = 3807.9173 EELEC = -37194.2527 EHBOND = 0.0000 RESTRAINT = 110.7811 EAMBER (non-restraint) = -32689.3682 Ewald error estimate: 0.1243E-03 ------------------------------------------------------------------------------ NSTEP = 1900 TIME(PS) = 3.800 TEMP(K) = 285.22 PRESS = 0.0 Etot = -26977.8922 EKtot = 5537.2312 EPtot = -32515.1234 BOND = 123.8385 ANGLE = 298.1824 DIHED = 451.1003 1-4 NB = 159.2337 1-4 EEL = -347.3571 VDWAALS = 3913.5927 EELEC = -37223.0623 EHBOND = 0.0000 RESTRAINT = 109.3484 EAMBER (non-restraint) = -32624.4718 Ewald error estimate: 0.1819E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.005037 0.04(Removed) NSTEP = 2000 TIME(PS) = 4.000 TEMP(K) = 287.51 PRESS = 0.0 Etot = -26887.3660 EKtot = 5581.6184 EPtot = -32468.9844 BOND = 146.1119 ANGLE = 290.3392 DIHED = 442.2909 1-4 NB = 151.8316 1-4 EEL = -351.9262 VDWAALS = 3781.7643 EELEC = -37043.4522 EHBOND = 0.0000 RESTRAINT = 114.0562 EAMBER (non-restraint) = -32583.0405 Ewald error estimate: 0.2015E-03 ------------------------------------------------------------------------------ NSTEP = 2100 TIME(PS) = 4.200 TEMP(K) = 290.38 PRESS = 0.0 Etot = -26781.8017 EKtot = 5637.4062 EPtot = -32419.2079 BOND = 140.8875 ANGLE = 298.0772 DIHED = 441.2285 1-4 NB = 170.4310 1-4 EEL = -347.7660 VDWAALS = 3756.6121 EELEC = -36997.4776 EHBOND = 0.0000 RESTRAINT = 118.7994 EAMBER (non-restraint) = -32538.0073 Ewald error estimate: 0.1903E-05 ------------------------------------------------------------------------------ NSTEP = 2200 TIME(PS) = 4.400 TEMP(K) = 294.09 PRESS = 0.0 Etot = -26698.3797 EKtot = 5709.3865 EPtot = -32407.7662 BOND = 133.9285 ANGLE = 299.6395 DIHED = 443.6774 1-4 NB = 156.3678 1-4 EEL = -330.0189 VDWAALS = 3734.9458 EELEC = -36956.4360 EHBOND = 0.0000 RESTRAINT = 110.1297 EAMBER (non-restraint) = -32517.8959 Ewald error estimate: 0.7381E-04 ------------------------------------------------------------------------------ NSTEP = 2300 TIME(PS) = 4.600 TEMP(K) = 297.01 PRESS = 0.0 Etot = -26606.0840 EKtot = 5766.0405 EPtot = -32372.1245 BOND = 151.6867 ANGLE = 298.3839 DIHED = 443.9689 1-4 NB = 166.9425 1-4 EEL = -375.3945 VDWAALS = 3735.5920 EELEC = -36901.9906 EHBOND = 0.0000 RESTRAINT = 108.6866 EAMBER (non-restraint) = -32480.8111 Ewald error estimate: 0.7157E-04 ------------------------------------------------------------------------------ NSTEP = 2400 TIME(PS) = 4.800 TEMP(K) = 296.16 PRESS = 0.0 Etot = -26488.2408 EKtot = 5749.5262 EPtot = -32237.7670 BOND = 153.0669 ANGLE = 292.8007 DIHED = 441.6964 1-4 NB = 158.8548 1-4 EEL = -344.6679 VDWAALS = 3766.8622 EELEC = -36812.2455 EHBOND = 0.0000 RESTRAINT = 105.8654 EAMBER (non-restraint) = -32343.6324 Ewald error estimate: 0.8676E-05 ------------------------------------------------------------------------------ NSTEP = 2500 TIME(PS) = 5.000 TEMP(K) = 291.57 PRESS = 0.0 Etot = -26484.1535 EKtot = 5660.5693 EPtot = -32144.7228 BOND = 149.0517 ANGLE = 289.3969 DIHED = 444.1041 1-4 NB = 166.3270 1-4 EEL = -347.4138 VDWAALS = 3630.8025 EELEC = -36595.4666 EHBOND = 0.0000 RESTRAINT = 118.4754 EAMBER (non-restraint) = -32263.1982 Ewald error estimate: 0.1158E-04 ------------------------------------------------------------------------------ NSTEP = 2600 TIME(PS) = 5.200 TEMP(K) = 292.88 PRESS = 0.0 Etot = -26510.0818 EKtot = 5685.9420 EPtot = -32196.0238 BOND = 144.0723 ANGLE = 302.3844 DIHED = 447.1729 1-4 NB = 163.1081 1-4 EEL = -340.9360 VDWAALS = 3803.1195 EELEC = -36828.5742 EHBOND = 0.0000 RESTRAINT = 113.6293 EAMBER (non-restraint) = -32309.6531 Ewald error estimate: 0.1636E-03 ------------------------------------------------------------------------------ NSTEP = 2700 TIME(PS) = 5.400 TEMP(K) = 297.28 PRESS = 0.0 Etot = -26423.5530 EKtot = 5771.3508 EPtot = -32194.9037 BOND = 137.7639 ANGLE = 291.1897 DIHED = 452.0542 1-4 NB = 167.3151 1-4 EEL = -351.5641 VDWAALS = 3673.0600 EELEC = -36669.8964 EHBOND = 0.0000 RESTRAINT = 105.1738 EAMBER (non-restraint) = -32300.0776 Ewald error estimate: 0.3647E-04 ------------------------------------------------------------------------------ NSTEP = 2800 TIME(PS) = 5.600 TEMP(K) = 301.13 PRESS = 0.0 Etot = -26412.1510 EKtot = 5846.1774 EPtot = -32258.3283 BOND = 150.5672 ANGLE = 312.3683 DIHED = 436.9491 1-4 NB = 163.9210 1-4 EEL = -357.6281 VDWAALS = 3604.1217 EELEC = -36667.9427 EHBOND = 0.0000 RESTRAINT = 99.3151 EAMBER (non-restraint) = -32357.6434 Ewald error estimate: 0.1605E-03 ------------------------------------------------------------------------------ NSTEP = 2900 TIME(PS) = 5.800 TEMP(K) = 298.02 PRESS = 0.0 Etot = -26356.7409 EKtot = 5785.6657 EPtot = -32142.4066 BOND = 150.9648 ANGLE = 292.7417 DIHED = 445.9163 1-4 NB = 165.8636 1-4 EEL = -348.3018 VDWAALS = 3619.7317 EELEC = -36586.1329 EHBOND = 0.0000 RESTRAINT = 116.8101 EAMBER (non-restraint) = -32259.2167 Ewald error estimate: 0.1259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.006935 0.07(Removed) NSTEP = 3000 TIME(PS) = 6.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -26298.4247 EKtot = 5837.3500 EPtot = -32135.7747 BOND = 125.8971 ANGLE = 305.7818 DIHED = 450.8735 1-4 NB = 164.8987 1-4 EEL = -356.4029 VDWAALS = 3662.2477 EELEC = -36597.8708 EHBOND = 0.0000 RESTRAINT = 108.8002 EAMBER (non-restraint) = -32244.5749 Ewald error estimate: 0.1074E-03 ------------------------------------------------------------------------------ NSTEP = 3100 TIME(PS) = 6.200 TEMP(K) = 298.57 PRESS = 0.0 Etot = -26362.3678 EKtot = 5796.3031 EPtot = -32158.6709 BOND = 154.7739 ANGLE = 294.5919 DIHED = 435.9871 1-4 NB = 158.8300 1-4 EEL = -347.1347 VDWAALS = 3753.9775 EELEC = -36713.5426 EHBOND = 0.0000 RESTRAINT = 103.8461 EAMBER (non-restraint) = -32262.5170 Ewald error estimate: 0.1762E-03 ------------------------------------------------------------------------------ NSTEP = 3200 TIME(PS) = 6.400 TEMP(K) = 302.70 PRESS = 0.0 Etot = -26280.3589 EKtot = 5876.5601 EPtot = -32156.9190 BOND = 145.5230 ANGLE = 289.2961 DIHED = 444.0157 1-4 NB = 162.4945 1-4 EEL = -343.9987 VDWAALS = 3571.9025 EELEC = -36521.1107 EHBOND = 0.0000 RESTRAINT = 94.9586 EAMBER (non-restraint) = -32251.8776 Ewald error estimate: 0.2435E-03 ------------------------------------------------------------------------------ NSTEP = 3300 TIME(PS) = 6.600 TEMP(K) = 296.50 PRESS = 0.0 Etot = -26357.1160 EKtot = 5756.2018 EPtot = -32113.3178 BOND = 131.4948 ANGLE = 316.9844 DIHED = 443.9610 1-4 NB = 165.1408 1-4 EEL = -344.7036 VDWAALS = 3690.8231 EELEC = -36627.3463 EHBOND = 0.0000 RESTRAINT = 110.3279 EAMBER (non-restraint) = -32223.6457 Ewald error estimate: 0.1451E-03 ------------------------------------------------------------------------------ NSTEP = 3400 TIME(PS) = 6.800 TEMP(K) = 299.41 PRESS = 0.0 Etot = -26363.8891 EKtot = 5812.6122 EPtot = -32176.5013 BOND = 139.0769 ANGLE = 280.0397 DIHED = 448.7784 1-4 NB = 155.9798 1-4 EEL = -358.6037 VDWAALS = 3538.3894 EELEC = -36486.6870 EHBOND = 0.0000 RESTRAINT = 106.5253 EAMBER (non-restraint) = -32283.0266 Ewald error estimate: 0.2581E-03 ------------------------------------------------------------------------------ NSTEP = 3500 TIME(PS) = 7.000 TEMP(K) = 300.03 PRESS = 0.0 Etot = -26332.6216 EKtot = 5824.8096 EPtot = -32157.4312 BOND = 146.7907 ANGLE = 295.6518 DIHED = 442.3351 1-4 NB = 160.2818 1-4 EEL = -337.3651 VDWAALS = 3442.6570 EELEC = -36424.3690 EHBOND = 0.0000 RESTRAINT = 116.5866 EAMBER (non-restraint) = -32274.0178 Ewald error estimate: 0.7702E-05 ------------------------------------------------------------------------------ NSTEP = 3600 TIME(PS) = 7.200 TEMP(K) = 295.80 PRESS = 0.0 Etot = -26445.4963 EKtot = 5742.5433 EPtot = -32188.0396 BOND = 128.4900 ANGLE = 292.3775 DIHED = 447.9533 1-4 NB = 162.6097 1-4 EEL = -344.9366 VDWAALS = 3709.3332 EELEC = -36689.2246 EHBOND = 0.0000 RESTRAINT = 105.3579 EAMBER (non-restraint) = -32293.3976 Ewald error estimate: 0.2125E-03 ------------------------------------------------------------------------------ NSTEP = 3700 TIME(PS) = 7.400 TEMP(K) = 297.58 PRESS = 0.0 Etot = -26472.6644 EKtot = 5777.2513 EPtot = -32249.9157 BOND = 144.2644 ANGLE = 295.4123 DIHED = 445.0947 1-4 NB = 165.5438 1-4 EEL = -346.6981 VDWAALS = 3774.5629 EELEC = -36832.1850 EHBOND = 0.0000 RESTRAINT = 104.0894 EAMBER (non-restraint) = -32354.0051 Ewald error estimate: 0.5757E-04 ------------------------------------------------------------------------------ NSTEP = 3800 TIME(PS) = 7.600 TEMP(K) = 294.74 PRESS = 0.0 Etot = -26442.5801 EKtot = 5722.0202 EPtot = -32164.6003 BOND = 136.5646 ANGLE = 310.5894 DIHED = 439.2291 1-4 NB = 165.3759 1-4 EEL = -344.8632 VDWAALS = 3583.8043 EELEC = -36556.8515 EHBOND = 0.0000 RESTRAINT = 101.5511 EAMBER (non-restraint) = -32266.1514 Ewald error estimate: 0.3386E-04 ------------------------------------------------------------------------------ NSTEP = 3900 TIME(PS) = 7.800 TEMP(K) = 297.67 PRESS = 0.0 Etot = -26366.4588 EKtot = 5778.8979 EPtot = -32145.3566 BOND = 141.5403 ANGLE = 299.6838 DIHED = 446.0026 1-4 NB = 161.4312 1-4 EEL = -360.1840 VDWAALS = 3481.3645 EELEC = -36421.9349 EHBOND = 0.0000 RESTRAINT = 106.7397 EAMBER (non-restraint) = -32252.0963 Ewald error estimate: 0.7174E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.005827 0.05(Removed) NSTEP = 4000 TIME(PS) = 8.000 TEMP(K) = 294.63 PRESS = 0.0 Etot = -26267.1524 EKtot = 5719.9160 EPtot = -31987.0684 BOND = 155.6526 ANGLE = 304.6597 DIHED = 449.9044 1-4 NB = 158.6339 1-4 EEL = -370.6632 VDWAALS = 3441.1730 EELEC = -36225.8250 EHBOND = 0.0000 RESTRAINT = 99.3962 EAMBER (non-restraint) = -32086.4646 Ewald error estimate: 0.1311E-03 ------------------------------------------------------------------------------ NSTEP = 4100 TIME(PS) = 8.200 TEMP(K) = 300.38 PRESS = 0.0 Etot = -26335.1618 EKtot = 5831.4667 EPtot = -32166.6285 BOND = 153.5643 ANGLE = 321.2952 DIHED = 448.8490 1-4 NB = 158.1874 1-4 EEL = -337.5796 VDWAALS = 3615.4923 EELEC = -36636.6072 EHBOND = 0.0000 RESTRAINT = 110.1701 EAMBER (non-restraint) = -32276.7986 Ewald error estimate: 0.9520E-04 ------------------------------------------------------------------------------ NSTEP = 4200 TIME(PS) = 8.400 TEMP(K) = 302.43 PRESS = 0.0 Etot = -26265.0714 EKtot = 5871.2570 EPtot = -32136.3284 BOND = 144.6589 ANGLE = 314.0204 DIHED = 444.7055 1-4 NB = 158.8077 1-4 EEL = -375.9099 VDWAALS = 3574.0717 EELEC = -36502.2304 EHBOND = 0.0000 RESTRAINT = 105.5477 EAMBER (non-restraint) = -32241.8761 Ewald error estimate: 0.1459E-03 ------------------------------------------------------------------------------ NSTEP = 4300 TIME(PS) = 8.600 TEMP(K) = 300.10 PRESS = 0.0 Etot = -26305.2367 EKtot = 5826.0132 EPtot = -32131.2499 BOND = 140.4649 ANGLE = 301.7102 DIHED = 444.4627 1-4 NB = 161.6168 1-4 EEL = -342.0583 VDWAALS = 3552.6330 EELEC = -36492.0293 EHBOND = 0.0000 RESTRAINT = 101.9500 EAMBER (non-restraint) = -32233.1999 Ewald error estimate: 0.8390E-04 ------------------------------------------------------------------------------ NSTEP = 4400 TIME(PS) = 8.800 TEMP(K) = 303.04 PRESS = 0.0 Etot = -26284.7037 EKtot = 5883.2046 EPtot = -32167.9083 BOND = 161.8248 ANGLE = 308.1953 DIHED = 444.7822 1-4 NB = 165.1352 1-4 EEL = -365.0383 VDWAALS = 3668.6459 EELEC = -36663.1003 EHBOND = 0.0000 RESTRAINT = 111.6468 EAMBER (non-restraint) = -32279.5551 Ewald error estimate: 0.1781E-04 ------------------------------------------------------------------------------ NSTEP = 4500 TIME(PS) = 9.000 TEMP(K) = 300.20 PRESS = 0.0 Etot = -26244.9144 EKtot = 5827.9940 EPtot = -32072.9085 BOND = 135.0453 ANGLE = 297.4090 DIHED = 449.4039 1-4 NB = 166.6447 1-4 EEL = -343.2583 VDWAALS = 3561.4587 EELEC = -36446.3239 EHBOND = 0.0000 RESTRAINT = 106.7121 EAMBER (non-restraint) = -32179.6206 Ewald error estimate: 0.1324E-03 ------------------------------------------------------------------------------ NSTEP = 4600 TIME(PS) = 9.200 TEMP(K) = 295.71 PRESS = 0.0 Etot = -26185.6013 EKtot = 5740.9351 EPtot = -31926.5364 BOND = 150.3574 ANGLE = 289.4142 DIHED = 449.1169 1-4 NB = 163.3914 1-4 EEL = -342.2108 VDWAALS = 3509.5033 EELEC = -36246.4562 EHBOND = 0.0000 RESTRAINT = 100.3474 EAMBER (non-restraint) = -32026.8838 Ewald error estimate: 0.4134E-04 ------------------------------------------------------------------------------ NSTEP = 4700 TIME(PS) = 9.400 TEMP(K) = 300.23 PRESS = 0.0 Etot = -26151.8557 EKtot = 5828.6404 EPtot = -31980.4961 BOND = 143.7535 ANGLE = 286.3489 DIHED = 453.0466 1-4 NB = 163.8203 1-4 EEL = -340.8812 VDWAALS = 3669.6973 EELEC = -36465.6753 EHBOND = 0.0000 RESTRAINT = 109.3937 EAMBER (non-restraint) = -32089.8898 Ewald error estimate: 0.1877E-04 ------------------------------------------------------------------------------ NSTEP = 4800 TIME(PS) = 9.600 TEMP(K) = 301.30 PRESS = 0.0 Etot = -26113.7196 EKtot = 5849.3573 EPtot = -31963.0769 BOND = 137.3594 ANGLE = 302.6847 DIHED = 450.4475 1-4 NB = 159.1686 1-4 EEL = -341.8579 VDWAALS = 3528.3645 EELEC = -36304.2345 EHBOND = 0.0000 RESTRAINT = 104.9909 EAMBER (non-restraint) = -32068.0678 Ewald error estimate: 0.9697E-04 ------------------------------------------------------------------------------ NSTEP = 4900 TIME(PS) = 9.800 TEMP(K) = 300.48 PRESS = 0.0 Etot = -26146.2472 EKtot = 5833.4150 EPtot = -31979.6622 BOND = 155.4099 ANGLE = 282.4658 DIHED = 441.3245 1-4 NB = 162.3562 1-4 EEL = -344.1313 VDWAALS = 3549.6055 EELEC = -36333.0377 EHBOND = 0.0000 RESTRAINT = 106.3449 EAMBER (non-restraint) = -32086.0071 Ewald error estimate: 0.2140E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.006076 0.06(Removed) NSTEP = 5000 TIME(PS) = 10.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -26213.9107 EKtot = 5844.3938 EPtot = -32058.3045 BOND = 142.6770 ANGLE = 304.5782 DIHED = 447.8578 1-4 NB = 152.7836 1-4 EEL = -344.5932 VDWAALS = 3568.1770 EELEC = -36443.7904 EHBOND = 0.0000 RESTRAINT = 114.0056 EAMBER (non-restraint) = -32172.3101 Ewald error estimate: 0.6682E-04 ------------------------------------------------------------------------------ NSTEP = 5100 TIME(PS) = 10.200 TEMP(K) = 296.21 PRESS = 0.0 Etot = -26205.8223 EKtot = 5750.4879 EPtot = -31956.3102 BOND = 143.9130 ANGLE = 322.9758 DIHED = 461.0630 1-4 NB = 161.4531 1-4 EEL = -353.0658 VDWAALS = 3612.0150 EELEC = -36415.4169 EHBOND = 0.0000 RESTRAINT = 110.7525 EAMBER (non-restraint) = -32067.0627 Ewald error estimate: 0.7549E-04 ------------------------------------------------------------------------------ NSTEP = 5200 TIME(PS) = 10.400 TEMP(K) = 301.82 PRESS = 0.0 Etot = -26220.6395 EKtot = 5859.5639 EPtot = -32080.2034 BOND = 168.1835 ANGLE = 325.3486 DIHED = 446.9168 1-4 NB = 157.4700 1-4 EEL = -370.3109 VDWAALS = 3570.5502 EELEC = -36488.2421 EHBOND = 0.0000 RESTRAINT = 109.8806 EAMBER (non-restraint) = -32190.0840 Ewald error estimate: 0.6468E-04 ------------------------------------------------------------------------------ NSTEP = 5300 TIME(PS) = 10.600 TEMP(K) = 301.36 PRESS = 0.0 Etot = -26172.9830 EKtot = 5850.6114 EPtot = -32023.5944 BOND = 138.9026 ANGLE = 308.5471 DIHED = 451.9601 1-4 NB = 161.0312 1-4 EEL = -350.3392 VDWAALS = 3495.4542 EELEC = -36346.5674 EHBOND = 0.0000 RESTRAINT = 117.4171 EAMBER (non-restraint) = -32141.0115 Ewald error estimate: 0.8249E-04 ------------------------------------------------------------------------------ NSTEP = 5400 TIME(PS) = 10.800 TEMP(K) = 301.34 PRESS = 0.0 Etot = -26067.0930 EKtot = 5850.0880 EPtot = -31917.1810 BOND = 149.9716 ANGLE = 321.9790 DIHED = 447.1018 1-4 NB = 159.0093 1-4 EEL = -362.3038 VDWAALS = 3452.1070 EELEC = -36196.5367 EHBOND = 0.0000 RESTRAINT = 111.4908 EAMBER (non-restraint) = -32028.6719 Ewald error estimate: 0.6525E-04 ------------------------------------------------------------------------------ NSTEP = 5500 TIME(PS) = 11.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -26136.4983 EKtot = 5856.9269 EPtot = -31993.4252 BOND = 142.6024 ANGLE = 301.3496 DIHED = 446.0464 1-4 NB = 165.8639 1-4 EEL = -363.0266 VDWAALS = 3584.1527 EELEC = -36379.4914 EHBOND = 0.0000 RESTRAINT = 109.0780 EAMBER (non-restraint) = -32102.5032 Ewald error estimate: 0.6230E-04 ------------------------------------------------------------------------------ NSTEP = 5600 TIME(PS) = 11.200 TEMP(K) = 302.61 PRESS = 0.0 Etot = -26074.7255 EKtot = 5874.9207 EPtot = -31949.6462 BOND = 129.8776 ANGLE = 302.2565 DIHED = 448.5499 1-4 NB = 162.2503 1-4 EEL = -325.2690 VDWAALS = 3557.6697 EELEC = -36327.0451 EHBOND = 0.0000 RESTRAINT = 102.0639 EAMBER (non-restraint) = -32051.7101 Ewald error estimate: 0.9827E-04 ------------------------------------------------------------------------------ NSTEP = 5700 TIME(PS) = 11.400 TEMP(K) = 306.63 PRESS = 0.0 Etot = -25979.6548 EKtot = 5952.8050 EPtot = -31932.4598 BOND = 139.8267 ANGLE = 280.0160 DIHED = 448.4339 1-4 NB = 162.8707 1-4 EEL = -340.5583 VDWAALS = 3479.9658 EELEC = -36205.8228 EHBOND = 0.0000 RESTRAINT = 102.8081 EAMBER (non-restraint) = -32035.2680 Ewald error estimate: 0.1196E-03 ------------------------------------------------------------------------------ NSTEP = 5800 TIME(PS) = 11.600 TEMP(K) = 303.13 PRESS = 0.0 Etot = -26070.1894 EKtot = 5885.0028 EPtot = -31955.1921 BOND = 149.0056 ANGLE = 314.1347 DIHED = 446.9361 1-4 NB = 158.7475 1-4 EEL = -356.5726 VDWAALS = 3564.8605 EELEC = -36341.3581 EHBOND = 0.0000 RESTRAINT = 109.0541 EAMBER (non-restraint) = -32064.2462 Ewald error estimate: 0.9908E-04 ------------------------------------------------------------------------------ NSTEP = 5900 TIME(PS) = 11.800 TEMP(K) = 299.87 PRESS = 0.0 Etot = -26085.1013 EKtot = 5821.5665 EPtot = -31906.6678 BOND = 154.3610 ANGLE = 294.9611 DIHED = 451.3832 1-4 NB = 159.6461 1-4 EEL = -352.2786 VDWAALS = 3490.5173 EELEC = -36210.1952 EHBOND = 0.0000 RESTRAINT = 104.9374 EAMBER (non-restraint) = -32011.6052 Ewald error estimate: 0.1539E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.003877 0.02(Removed) NSTEP = 6000 TIME(PS) = 12.000 TEMP(K) = 299.83 PRESS = 0.0 Etot = -26155.6024 EKtot = 5820.7999 EPtot = -31976.4023 BOND = 151.3866 ANGLE = 291.2935 DIHED = 444.5574 1-4 NB = 161.3866 1-4 EEL = -343.0020 VDWAALS = 3580.4210 EELEC = -36368.7206 EHBOND = 0.0000 RESTRAINT = 106.2752 EAMBER (non-restraint) = -32082.6775 Ewald error estimate: 0.3678E-04 ------------------------------------------------------------------------------ NSTEP = 6100 TIME(PS) = 12.200 TEMP(K) = 302.54 PRESS = 0.0 Etot = -26131.2641 EKtot = 5873.4153 EPtot = -32004.6794 BOND = 151.4295 ANGLE = 321.4156 DIHED = 433.3733 1-4 NB = 163.9794 1-4 EEL = -371.5706 VDWAALS = 3401.3430 EELEC = -36224.1947 EHBOND = 0.0000 RESTRAINT = 119.5451 EAMBER (non-restraint) = -32124.2245 Ewald error estimate: 0.2033E-03 ------------------------------------------------------------------------------ NSTEP = 6200 TIME(PS) = 12.400 TEMP(K) = 305.28 PRESS = 0.0 Etot = -26112.7081 EKtot = 5926.7118 EPtot = -32039.4199 BOND = 146.6213 ANGLE = 292.1416 DIHED = 443.5812 1-4 NB = 167.5037 1-4 EEL = -347.2322 VDWAALS = 3548.3484 EELEC = -36389.3846 EHBOND = 0.0000 RESTRAINT = 99.0008 EAMBER (non-restraint) = -32138.4207 Ewald error estimate: 0.1551E-03 ------------------------------------------------------------------------------ NSTEP = 6300 TIME(PS) = 12.600 TEMP(K) = 299.88 PRESS = 0.0 Etot = -26169.5083 EKtot = 5821.7458 EPtot = -31991.2541 BOND = 145.1914 ANGLE = 308.3575 DIHED = 448.5144 1-4 NB = 156.7474 1-4 EEL = -345.9729 VDWAALS = 3573.1824 EELEC = -36387.6525 EHBOND = 0.0000 RESTRAINT = 110.3783 EAMBER (non-restraint) = -32101.6324 Ewald error estimate: 0.2570E-04 ------------------------------------------------------------------------------ NSTEP = 6400 TIME(PS) = 12.800 TEMP(K) = 302.34 PRESS = 0.0 Etot = -26183.4786 EKtot = 5869.4954 EPtot = -32052.9740 BOND = 146.3312 ANGLE = 293.7177 DIHED = 457.3923 1-4 NB = 161.2838 1-4 EEL = -355.7646 VDWAALS = 3604.0337 EELEC = -36475.0611 EHBOND = 0.0000 RESTRAINT = 115.0930 EAMBER (non-restraint) = -32168.0670 Ewald error estimate: 0.4109E-04 ------------------------------------------------------------------------------ NSTEP = 6500 TIME(PS) = 13.000 TEMP(K) = 296.76 PRESS = 0.0 Etot = -26261.1025 EKtot = 5761.2319 EPtot = -32022.3343 BOND = 141.8124 ANGLE = 296.3139 DIHED = 440.8771 1-4 NB = 159.3419 1-4 EEL = -359.4348 VDWAALS = 3551.4439 EELEC = -36368.2928 EHBOND = 0.0000 RESTRAINT = 115.6042 EAMBER (non-restraint) = -32137.9385 Ewald error estimate: 0.2530E-03 ------------------------------------------------------------------------------ NSTEP = 6600 TIME(PS) = 13.200 TEMP(K) = 300.33 PRESS = 0.0 Etot = -26212.5472 EKtot = 5830.5226 EPtot = -32043.0697 BOND = 148.5944 ANGLE = 292.5771 DIHED = 443.8440 1-4 NB = 163.8088 1-4 EEL = -343.2642 VDWAALS = 3538.9366 EELEC = -36394.4725 EHBOND = 0.0000 RESTRAINT = 106.9061 EAMBER (non-restraint) = -32149.9758 Ewald error estimate: 0.9083E-04 ------------------------------------------------------------------------------ NSTEP = 6700 TIME(PS) = 13.400 TEMP(K) = 304.87 PRESS = 0.0 Etot = -26250.9086 EKtot = 5918.7547 EPtot = -32169.6633 BOND = 140.9304 ANGLE = 284.3477 DIHED = 440.1412 1-4 NB = 163.3000 1-4 EEL = -352.5647 VDWAALS = 3669.8287 EELEC = -36621.9370 EHBOND = 0.0000 RESTRAINT = 106.2904 EAMBER (non-restraint) = -32275.9537 Ewald error estimate: 0.1484E-03 ------------------------------------------------------------------------------ NSTEP = 6800 TIME(PS) = 13.600 TEMP(K) = 299.35 PRESS = 0.0 Etot = -26354.5461 EKtot = 5811.5965 EPtot = -32166.1426 BOND = 147.4666 ANGLE = 290.1711 DIHED = 444.8610 1-4 NB = 165.0007 1-4 EEL = -341.2758 VDWAALS = 3668.3281 EELEC = -36648.6676 EHBOND = 0.0000 RESTRAINT = 107.9732 EAMBER (non-restraint) = -32274.1159 Ewald error estimate: 0.5184E-04 ------------------------------------------------------------------------------ NSTEP = 6900 TIME(PS) = 13.800 TEMP(K) = 297.87 PRESS = 0.0 Etot = -26306.7210 EKtot = 5782.8099 EPtot = -32089.5309 BOND = 157.4054 ANGLE = 308.3814 DIHED = 452.6514 1-4 NB = 157.9223 1-4 EEL = -355.1827 VDWAALS = 3727.9452 EELEC = -36654.3800 EHBOND = 0.0000 RESTRAINT = 115.7261 EAMBER (non-restraint) = -32205.2570 Ewald error estimate: 0.9311E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.004706 0.03(Removed) NSTEP = 7000 TIME(PS) = 14.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -26238.5750 EKtot = 5892.2008 EPtot = -32130.7758 BOND = 145.9867 ANGLE = 311.4519 DIHED = 459.0396 1-4 NB = 155.2890 1-4 EEL = -363.1054 VDWAALS = 3401.9782 EELEC = -36359.9260 EHBOND = 0.0000 RESTRAINT = 118.5102 EAMBER (non-restraint) = -32249.2860 Ewald error estimate: 0.4291E-04 ------------------------------------------------------------------------------ NSTEP = 7100 TIME(PS) = 14.200 TEMP(K) = 300.74 PRESS = 0.0 Etot = -26287.8888 EKtot = 5838.5471 EPtot = -32126.4359 BOND = 155.8839 ANGLE = 303.5502 DIHED = 435.5571 1-4 NB = 156.6746 1-4 EEL = -350.0393 VDWAALS = 3661.6415 EELEC = -36588.7818 EHBOND = 0.0000 RESTRAINT = 99.0779 EAMBER (non-restraint) = -32225.5139 Ewald error estimate: 0.1025E-03 ------------------------------------------------------------------------------ NSTEP = 7200 TIME(PS) = 14.400 TEMP(K) = 301.02 PRESS = 0.0 Etot = -26351.5965 EKtot = 5843.8911 EPtot = -32195.4876 BOND = 142.5932 ANGLE = 290.6538 DIHED = 441.8239 1-4 NB = 173.0528 1-4 EEL = -347.8830 VDWAALS = 3705.1909 EELEC = -36706.1443 EHBOND = 0.0000 RESTRAINT = 105.2251 EAMBER (non-restraint) = -32300.7127 Ewald error estimate: 0.6212E-04 ------------------------------------------------------------------------------ NSTEP = 7300 TIME(PS) = 14.600 TEMP(K) = 300.65 PRESS = 0.0 Etot = -26431.4623 EKtot = 5836.7823 EPtot = -32268.2446 BOND = 155.5963 ANGLE = 304.1936 DIHED = 445.1789 1-4 NB = 158.0112 1-4 EEL = -355.3578 VDWAALS = 3532.5791 EELEC = -36621.7201 EHBOND = 0.0000 RESTRAINT = 113.2741 EAMBER (non-restraint) = -32381.5186 Ewald error estimate: 0.4482E-05 ------------------------------------------------------------------------------ NSTEP = 7400 TIME(PS) = 14.800 TEMP(K) = 298.44 PRESS = 0.0 Etot = -26416.2407 EKtot = 5793.9218 EPtot = -32210.1625 BOND = 130.3841 ANGLE = 318.1262 DIHED = 442.9353 1-4 NB = 159.7326 1-4 EEL = -356.0091 VDWAALS = 3590.9087 EELEC = -36612.5829 EHBOND = 0.0000 RESTRAINT = 116.3428 EAMBER (non-restraint) = -32326.5053 Ewald error estimate: 0.3103E-03 ------------------------------------------------------------------------------ NSTEP = 7500 TIME(PS) = 15.000 TEMP(K) = 299.10 PRESS = 0.0 Etot = -26474.5282 EKtot = 5806.7389 EPtot = -32281.2671 BOND = 148.1691 ANGLE = 297.2342 DIHED = 452.2386 1-4 NB = 165.5835 1-4 EEL = -342.3285 VDWAALS = 3719.1562 EELEC = -36836.0545 EHBOND = 0.0000 RESTRAINT = 114.7343 EAMBER (non-restraint) = -32396.0014 Ewald error estimate: 0.8875E-05 ------------------------------------------------------------------------------ NSTEP = 7600 TIME(PS) = 15.200 TEMP(K) = 297.29 PRESS = 0.0 Etot = -26445.9269 EKtot = 5771.4712 EPtot = -32217.3982 BOND = 163.5571 ANGLE = 301.1705 DIHED = 446.3525 1-4 NB = 157.9292 1-4 EEL = -363.6120 VDWAALS = 3449.6055 EELEC = -36489.3559 EHBOND = 0.0000 RESTRAINT = 116.9550 EAMBER (non-restraint) = -32334.3531 Ewald error estimate: 0.1310E-03 ------------------------------------------------------------------------------ NSTEP = 7700 TIME(PS) = 15.400 TEMP(K) = 302.72 PRESS = 0.0 Etot = -26414.8878 EKtot = 5876.9708 EPtot = -32291.8586 BOND = 160.5809 ANGLE = 289.0390 DIHED = 453.9823 1-4 NB = 161.5764 1-4 EEL = -343.6664 VDWAALS = 3597.4333 EELEC = -36712.6931 EHBOND = 0.0000 RESTRAINT = 101.8891 EAMBER (non-restraint) = -32393.7476 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ NSTEP = 7800 TIME(PS) = 15.600 TEMP(K) = 301.67 PRESS = 0.0 Etot = -26398.2821 EKtot = 5856.6516 EPtot = -32254.9337 BOND = 163.1470 ANGLE = 299.6881 DIHED = 451.2262 1-4 NB = 167.7338 1-4 EEL = -374.7764 VDWAALS = 3663.2487 EELEC = -36731.5967 EHBOND = 0.0000 RESTRAINT = 106.3956 EAMBER (non-restraint) = -32361.3293 Ewald error estimate: 0.2474E-03 ------------------------------------------------------------------------------ NSTEP = 7900 TIME(PS) = 15.800 TEMP(K) = 303.25 PRESS = 0.0 Etot = -26412.6787 EKtot = 5887.3398 EPtot = -32300.0185 BOND = 147.2657 ANGLE = 303.0442 DIHED = 445.5926 1-4 NB = 162.7214 1-4 EEL = -354.2620 VDWAALS = 3642.2673 EELEC = -36755.3644 EHBOND = 0.0000 RESTRAINT = 108.7168 EAMBER (non-restraint) = -32408.7353 Ewald error estimate: 0.6359E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.005939 0.05(Removed) NSTEP = 8000 TIME(PS) = 16.000 TEMP(K) = 299.89 PRESS = 0.0 Etot = -26418.3591 EKtot = 5822.0759 EPtot = -32240.4350 BOND = 152.8656 ANGLE = 287.7667 DIHED = 456.2641 1-4 NB = 160.1548 1-4 EEL = -349.4740 VDWAALS = 3589.5724 EELEC = -36650.6047 EHBOND = 0.0000 RESTRAINT = 113.0201 EAMBER (non-restraint) = -32353.4552 Ewald error estimate: 0.1434E-03 ------------------------------------------------------------------------------ NSTEP = 8100 TIME(PS) = 16.200 TEMP(K) = 301.67 PRESS = 0.0 Etot = -26365.6620 EKtot = 5856.5857 EPtot = -32222.2477 BOND = 138.4927 ANGLE = 293.0013 DIHED = 447.4210 1-4 NB = 157.3985 1-4 EEL = -349.0900 VDWAALS = 3638.1314 EELEC = -36657.9425 EHBOND = 0.0000 RESTRAINT = 110.3398 EAMBER (non-restraint) = -32332.5875 Ewald error estimate: 0.2634E-03 ------------------------------------------------------------------------------ NSTEP = 8200 TIME(PS) = 16.400 TEMP(K) = 298.52 PRESS = 0.0 Etot = -26367.0009 EKtot = 5795.4056 EPtot = -32162.4065 BOND = 154.9234 ANGLE = 292.0680 DIHED = 450.8388 1-4 NB = 159.0075 1-4 EEL = -358.6001 VDWAALS = 3579.9687 EELEC = -36559.3320 EHBOND = 0.0000 RESTRAINT = 118.7192 EAMBER (non-restraint) = -32281.1257 Ewald error estimate: 0.1178E-04 ------------------------------------------------------------------------------ NSTEP = 8300 TIME(PS) = 16.600 TEMP(K) = 301.93 PRESS = 0.0 Etot = -26351.1508 EKtot = 5861.6556 EPtot = -32212.8064 BOND = 137.6243 ANGLE = 285.2368 DIHED = 441.8558 1-4 NB = 164.8732 1-4 EEL = -340.0493 VDWAALS = 3645.1151 EELEC = -36658.6802 EHBOND = 0.0000 RESTRAINT = 111.2180 EAMBER (non-restraint) = -32324.0244 Ewald error estimate: 0.7787E-04 ------------------------------------------------------------------------------ NSTEP = 8400 TIME(PS) = 16.800 TEMP(K) = 298.04 PRESS = 0.0 Etot = -26381.0739 EKtot = 5786.1086 EPtot = -32167.1825 BOND = 139.5407 ANGLE = 296.8908 DIHED = 442.2160 1-4 NB = 162.4881 1-4 EEL = -344.0837 VDWAALS = 3589.4549 EELEC = -36564.9778 EHBOND = 0.0000 RESTRAINT = 111.2884 EAMBER (non-restraint) = -32278.4710 Ewald error estimate: 0.9183E-04 ------------------------------------------------------------------------------ NSTEP = 8500 TIME(PS) = 17.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -26437.5906 EKtot = 5846.0818 EPtot = -32283.6724 BOND = 143.1520 ANGLE = 301.2524 DIHED = 443.1258 1-4 NB = 162.6159 1-4 EEL = -349.0801 VDWAALS = 3681.7058 EELEC = -36776.6489 EHBOND = 0.0000 RESTRAINT = 110.2046 EAMBER (non-restraint) = -32393.8770 Ewald error estimate: 0.2239E-04 ------------------------------------------------------------------------------ NSTEP = 8600 TIME(PS) = 17.200 TEMP(K) = 299.77 PRESS = 0.0 Etot = -26397.6419 EKtot = 5819.6041 EPtot = -32217.2460 BOND = 149.8639 ANGLE = 293.1604 DIHED = 448.7672 1-4 NB = 163.1259 1-4 EEL = -342.2843 VDWAALS = 3596.9863 EELEC = -36636.5313 EHBOND = 0.0000 RESTRAINT = 109.6659 EAMBER (non-restraint) = -32326.9118 Ewald error estimate: 0.8646E-04 ------------------------------------------------------------------------------ NSTEP = 8700 TIME(PS) = 17.400 TEMP(K) = 295.23 PRESS = 0.0 Etot = -26491.2536 EKtot = 5731.4629 EPtot = -32222.7165 BOND = 140.5511 ANGLE = 313.2257 DIHED = 449.7383 1-4 NB = 156.5304 1-4 EEL = -356.2089 VDWAALS = 3607.3859 EELEC = -36642.7263 EHBOND = 0.0000 RESTRAINT = 108.7873 EAMBER (non-restraint) = -32331.5038 Ewald error estimate: 0.3689E-04 ------------------------------------------------------------------------------ NSTEP = 8800 TIME(PS) = 17.600 TEMP(K) = 299.30 PRESS = 0.0 Etot = -26524.8870 EKtot = 5810.5170 EPtot = -32335.4040 BOND = 150.6276 ANGLE = 308.2605 DIHED = 443.3564 1-4 NB = 158.2861 1-4 EEL = -360.4169 VDWAALS = 3549.3611 EELEC = -36690.7532 EHBOND = 0.0000 RESTRAINT = 105.8745 EAMBER (non-restraint) = -32441.2785 Ewald error estimate: 0.1071E-03 ------------------------------------------------------------------------------ NSTEP = 8900 TIME(PS) = 17.800 TEMP(K) = 298.42 PRESS = 0.0 Etot = -26527.0674 EKtot = 5793.4002 EPtot = -32320.4676 BOND = 142.9395 ANGLE = 319.7334 DIHED = 436.6919 1-4 NB = 155.8540 1-4 EEL = -357.0641 VDWAALS = 3779.2476 EELEC = -36905.6251 EHBOND = 0.0000 RESTRAINT = 107.7552 EAMBER (non-restraint) = -32428.2228 Ewald error estimate: 0.2262E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.003367 0.02(Removed) NSTEP = 9000 TIME(PS) = 18.000 TEMP(K) = 298.58 PRESS = 0.0 Etot = -26471.2802 EKtot = 5796.6595 EPtot = -32267.9397 BOND = 152.8140 ANGLE = 302.3924 DIHED = 442.0017 1-4 NB = 164.1290 1-4 EEL = -353.9127 VDWAALS = 3516.2980 EELEC = -36605.4336 EHBOND = 0.0000 RESTRAINT = 113.7714 EAMBER (non-restraint) = -32381.7112 Ewald error estimate: 0.2298E-03 ------------------------------------------------------------------------------ NSTEP = 9100 TIME(PS) = 18.200 TEMP(K) = 302.25 PRESS = 0.0 Etot = -26439.0932 EKtot = 5867.7744 EPtot = -32306.8676 BOND = 162.9301 ANGLE = 283.1787 DIHED = 450.9881 1-4 NB = 165.5774 1-4 EEL = -340.3182 VDWAALS = 3838.8984 EELEC = -36981.8524 EHBOND = 0.0000 RESTRAINT = 113.7303 EAMBER (non-restraint) = -32420.5979 Ewald error estimate: 0.2492E-04 ------------------------------------------------------------------------------ NSTEP = 9200 TIME(PS) = 18.400 TEMP(K) = 301.69 PRESS = 0.0 Etot = -26468.0653 EKtot = 5857.0579 EPtot = -32325.1232 BOND = 180.1959 ANGLE = 283.8084 DIHED = 445.1887 1-4 NB = 164.3263 1-4 EEL = -345.9376 VDWAALS = 3606.5553 EELEC = -36766.7292 EHBOND = 0.0000 RESTRAINT = 107.4689 EAMBER (non-restraint) = -32432.5921 Ewald error estimate: 0.1489E-03 ------------------------------------------------------------------------------ NSTEP = 9300 TIME(PS) = 18.600 TEMP(K) = 304.91 PRESS = 0.0 Etot = -26487.9665 EKtot = 5919.4302 EPtot = -32407.3967 BOND = 164.2979 ANGLE = 293.1411 DIHED = 436.2727 1-4 NB = 155.0319 1-4 EEL = -349.2273 VDWAALS = 3515.7458 EELEC = -36731.9870 EHBOND = 0.0000 RESTRAINT = 109.3282 EAMBER (non-restraint) = -32516.7248 Ewald error estimate: 0.1278E-03 ------------------------------------------------------------------------------ NSTEP = 9400 TIME(PS) = 18.800 TEMP(K) = 303.91 PRESS = 0.0 Etot = -26420.9965 EKtot = 5900.1560 EPtot = -32321.1525 BOND = 145.0351 ANGLE = 315.2504 DIHED = 440.1989 1-4 NB = 157.6886 1-4 EEL = -359.1559 VDWAALS = 3701.8387 EELEC = -36831.9307 EHBOND = 0.0000 RESTRAINT = 109.9224 EAMBER (non-restraint) = -32431.0749 Ewald error estimate: 0.3820E-04 ------------------------------------------------------------------------------ NSTEP = 9500 TIME(PS) = 19.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -26506.5477 EKtot = 5862.0409 EPtot = -32368.5886 BOND = 161.2837 ANGLE = 295.6503 DIHED = 448.5172 1-4 NB = 158.7102 1-4 EEL = -366.0936 VDWAALS = 3818.2418 EELEC = -36998.4723 EHBOND = 0.0000 RESTRAINT = 113.5741 EAMBER (non-restraint) = -32482.1627 Ewald error estimate: 0.1354E-03 ------------------------------------------------------------------------------ NSTEP = 9600 TIME(PS) = 19.200 TEMP(K) = 301.60 PRESS = 0.0 Etot = -26529.0913 EKtot = 5855.1342 EPtot = -32384.2256 BOND = 158.0529 ANGLE = 309.7994 DIHED = 448.5376 1-4 NB = 161.9931 1-4 EEL = -356.5053 VDWAALS = 3745.9524 EELEC = -36965.3857 EHBOND = 0.0000 RESTRAINT = 113.3299 EAMBER (non-restraint) = -32497.5555 Ewald error estimate: 0.7533E-05 ------------------------------------------------------------------------------ NSTEP = 9700 TIME(PS) = 19.400 TEMP(K) = 302.30 PRESS = 0.0 Etot = -26526.4106 EKtot = 5868.8888 EPtot = -32395.2994 BOND = 149.5670 ANGLE = 296.5818 DIHED = 447.1541 1-4 NB = 166.7512 1-4 EEL = -334.7132 VDWAALS = 3624.2661 EELEC = -36849.6528 EHBOND = 0.0000 RESTRAINT = 104.7465 EAMBER (non-restraint) = -32500.0459 Ewald error estimate: 0.2286E-03 ------------------------------------------------------------------------------ NSTEP = 9800 TIME(PS) = 19.600 TEMP(K) = 299.60 PRESS = 0.0 Etot = -26591.6390 EKtot = 5816.4893 EPtot = -32408.1283 BOND = 149.7879 ANGLE = 309.2291 DIHED = 439.3106 1-4 NB = 166.9794 1-4 EEL = -363.3653 VDWAALS = 3526.8776 EELEC = -36736.9008 EHBOND = 0.0000 RESTRAINT = 99.9533 EAMBER (non-restraint) = -32508.0816 Ewald error estimate: 0.2076E-03 ------------------------------------------------------------------------------ NSTEP = 9900 TIME(PS) = 19.800 TEMP(K) = 296.72 PRESS = 0.0 Etot = -26600.8800 EKtot = 5760.5083 EPtot = -32361.3883 BOND = 140.8072 ANGLE = 298.9305 DIHED = 445.9445 1-4 NB = 163.2506 1-4 EEL = -343.7885 VDWAALS = 3559.5890 EELEC = -36732.1041 EHBOND = 0.0000 RESTRAINT = 105.9824 EAMBER (non-restraint) = -32467.3707 Ewald error estimate: 0.1812E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.005158 0.04(Removed) NSTEP = 10000 TIME(PS) = 20.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -26611.7814 EKtot = 5835.9263 EPtot = -32447.7077 BOND = 147.3579 ANGLE = 304.5669 DIHED = 435.8849 1-4 NB = 155.9648 1-4 EEL = -353.3119 VDWAALS = 3582.1478 EELEC = -36828.7575 EHBOND = 0.0000 RESTRAINT = 108.4395 EAMBER (non-restraint) = -32556.1471 Ewald error estimate: 0.5318E-05 ------------------------------------------------------------------------------ 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) = 284.61 PRESS = 0.0 Etot = -27083.8326 EKtot = 5525.2907 EPtot = -32609.1233 BOND = 141.1277 ANGLE = 288.6226 DIHED = 444.8626 1-4 NB = 161.2454 1-4 EEL = -349.6824 VDWAALS = 3791.2181 EELEC = -37189.2245 EHBOND = 0.0000 RESTRAINT = 102.7072 EAMBER (non-restraint) = -32711.8305 Ewald error estimate: 0.1036E-03 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 10000 TIME(PS) = 20.000 TEMP(K) = 44.20 PRESS = 0.0 Etot = 2022.8499 EKtot = 858.0468 EPtot = 1172.7722 BOND = 21.1170 ANGLE = 31.7541 DIHED = 8.6061 1-4 NB = 4.1592 1-4 EEL = 10.8376 VDWAALS = 467.7548 EELEC = 1561.6026 EHBOND = 0.0000 RESTRAINT = 17.4333 EAMBER (non-restraint) = 1155.3389 Ewald error estimate: 0.7636E-04 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- |>>>>>>>>PROFILE of Average TIMES>>>>>>>>> | Build the list 84.88 (98.02% of List ) | Other 1.71 ( 1.98% of List ) | List time 86.60 (14.87% of Nonbo) | Short_ene time 228.93 (96.68% of Direc) | Other 7.87 ( 3.32% of Direc) | Direct Ewald time 236.80 (47.76% of Ewald) | Adjust Ewald time 7.10 ( 1.43% of Ewald) | Self Ewald time 0.09 ( 0.02% of Ewald) | Fill Bspline coeffs 10.30 ( 4.42% of Recip) | Fill charge grid 26.23 (11.25% of Recip) | Scalar sum 50.94 (21.85% of Recip) | Grad sum 22.87 ( 9.81% of Recip) | FFT communication ti 20.12 (16.74% of FFT t) | Other 100.07 (83.26% of FFT t) | FFT time 120.19 (51.55% of Recip) | Other 2.63 ( 1.13% of Recip) | Recip Ewald time 233.17 (47.03% of Ewald) | Force Adjust 15.03 ( 3.03% of Ewald) | Virial junk 2.91 ( 0.59% of Ewald) | Start sycnronization 0.36 ( 0.07% of Ewald) | Other 0.32 ( 0.06% of Ewald) | Ewald time 495.78 (85.12% of Nonbo) | Other 0.06 ( 0.01% of Nonbo) | Nonbond force 582.44 (98.12% of Force) | Bond/Angle/Dihedral 5.28 ( 0.89% of Force) | FRC Collect time 4.00 ( 0.67% of Force) | Other 1.88 ( 0.32% of Force) | Force time 593.59 (86.99% of Runmd) | Shake time 6.20 ( 0.91% of Runmd) | Verlet update time 79.34 (11.63% of Runmd) | CRD distribute time 2.97 ( 0.44% of Runmd) | Other 0.24 ( 0.04% of Runmd) | Runmd Time 682.35 (100.0% of Total) | Other 0.27 ( 0.04% of Total) | Total time 682.62 (100.0% of ALL ) | Highest rstack allocated: 219844 | Highest istack allocated: 4012 | Job began at 19:03:43. on 02/24/2004 | Setup done at 19:03:43. on 02/24/2004 | Run done at 19:15:06. on 02/24/2004 | wallclock() was called 502015 times