------------------------------------------------------- Amber 8 SANDER Scripps/UCSF 2004 ------------------------------------------------------- | Run on 02/24/2004 at 17:04:39 [-O]verwriting output File Assignments: | MDIN: polyAT_wat_min2.in | MDOUT: polyAT_wat_min2.out |INPCRD: polyAT_wat_min1.rst | PARM: polyAT_wat.prmtop |RESTRT: polyAT_wat_min2.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: polyA-polyT 10-mer: initial minimisation whole system &cntrl imin = 1, maxcyc = 2500, ncyc = 1000, ntb = 1, ntr = 0, cut = 10 &end -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: 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 824985 | Hollerith 60368 | Integer 593444 | Max Pairs 5506560 | Max Rstack 615500 | Max Istack 47800 | Total 35504 kbytes | Duplicated 0 dihedrals | Duplicated 0 dihedrals BOX TYPE: TRUNCATED OCTAHEDRON -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 1, nmropt = 0 Nature and format of input: ntx = 1, irest = 0, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 50, ntrx = 1, ntwr = 500 iwrap = 0, ntwx = 0, ntwv = 0, ntwe = 0 ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 1, 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 = 0 Energy minimization: maxcyc = 2500, ncyc = 1000, ntmin = 1 dx0 = 0.01000, drms = 0.00010 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 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 0.000 ps Number of triangulated 3-point waters found: 2968 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 = 0.2738E-14 at 2.422500 | CHECK d/dx switch(x): max rel err = 0.8314E-11 at 2.736960 --------------------------------------------------- | Local SIZE OF NONBOND LIST = 2871454 | TOTAL SIZE OF NONBOND LIST = 2871454 NSTEP ENERGY RMS GMAX NAME NUMBER 1 -3.9276E+04 4.5039E+00 2.3115E+02 H5T 1 BOND = 2829.9826 ANGLE = 433.7389 DIHED = 452.8278 VDWAALS = 6893.6489 EEL = -49839.8168 HBOND = 0.0000 1-4 VDW = 248.3104 1-4 EEL = -294.6786 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 50 -4.0146E+04 3.5686E-01 6.0065E+00 O1P 351 BOND = 2719.3703 ANGLE = 130.0143 DIHED = 429.0407 VDWAALS = 6654.8893 EEL = -49894.2915 HBOND = 0.0000 1-4 VDW = 174.6923 1-4 EEL = -360.1067 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 100 -4.0233E+04 9.9635E-01 8.7953E+01 P 606 BOND = 2727.7714 ANGLE = 121.5624 DIHED = 421.2555 VDWAALS = 6636.3940 EEL = -49953.1637 HBOND = 0.0000 1-4 VDW = 169.3144 1-4 EEL = -356.4777 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 150 -4.0298E+04 5.7472E-01 3.7029E+01 P 478 BOND = 2728.1962 ANGLE = 118.1435 DIHED = 416.6248 VDWAALS = 6637.2356 EEL = -50009.3867 HBOND = 0.0000 1-4 VDW = 166.4866 1-4 EEL = -355.6095 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 200 -4.0345E+04 8.2374E-01 6.5702E+01 P 478 BOND = 2733.7681 ANGLE = 116.9133 DIHED = 412.4203 VDWAALS = 6643.8168 EEL = -50061.2311 HBOND = 0.0000 1-4 VDW = 164.4917 1-4 EEL = -355.5878 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 250 -4.0391E+04 3.7440E-01 2.3938E+01 P 478 BOND = 2735.4797 ANGLE = 115.7381 DIHED = 408.5608 VDWAALS = 6653.0531 EEL = -50110.5192 HBOND = 0.0000 1-4 VDW = 162.8293 1-4 EEL = -355.7022 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 300 -4.0426E+04 7.6538E-01 4.0587E+01 C6 427 BOND = 2741.8567 ANGLE = 114.6632 DIHED = 405.2873 VDWAALS = 6663.4537 EEL = -50157.6198 HBOND = 0.0000 1-4 VDW = 161.6689 1-4 EEL = -355.7579 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 350 -4.0463E+04 4.1468E-01 1.5603E+01 C2 438 BOND = 2744.3902 ANGLE = 113.5456 DIHED = 402.5924 VDWAALS = 6675.2626 EEL = -50204.1209 HBOND = 0.0000 1-4 VDW = 161.2837 1-4 EEL = -356.1528 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 400 -4.0496E+04 1.8330E-01 3.9828E+00 C2 438 BOND = 2747.2827 ANGLE = 112.5478 DIHED = 400.4298 VDWAALS = 6686.7542 EEL = -50246.9760 HBOND = 0.0000 1-4 VDW = 160.1991 1-4 EEL = -355.7826 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 450 -4.0526E+04 2.5576E-01 9.4365E+00 C4 434 BOND = 2751.1999 ANGLE = 111.5208 DIHED = 398.7303 VDWAALS = 6698.4989 EEL = -50289.8508 HBOND = 0.0000 1-4 VDW = 159.4979 1-4 EEL = -355.4993 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 500 -4.0553E+04 5.0601E-01 2.2240E+01 C4 434 BOND = 2755.5927 ANGLE = 110.5357 DIHED = 397.4816 VDWAALS = 6709.9497 EEL = -50330.7850 HBOND = 0.0000 1-4 VDW = 158.6793 1-4 EEL = -354.9390 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 550 -4.0581E+04 1.6479E-01 2.9240E+00 C4 434 BOND = 2758.1075 ANGLE = 109.7895 DIHED = 396.6345 VDWAALS = 6721.9099 EEL = -50370.8462 HBOND = 0.0000 1-4 VDW = 158.9758 1-4 EEL = -355.1881 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 600 -4.0606E+04 4.4902E-01 2.1356E+01 C2 438 BOND = 2762.3145 ANGLE = 109.2089 DIHED = 396.0142 VDWAALS = 6734.0510 EEL = -50411.2384 HBOND = 0.0000 1-4 VDW = 159.0795 1-4 EEL = -355.1753 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 650 -4.0629E+04 6.4876E-01 3.2963E+01 C2 438 BOND = 2766.3104 ANGLE = 108.7396 DIHED = 395.6249 VDWAALS = 6745.1696 EEL = -50449.2110 HBOND = 0.0000 1-4 VDW = 158.9485 1-4 EEL = -354.9756 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 700 -4.0655E+04 3.7585E-01 1.4847E+01 C4 434 BOND = 2768.2155 ANGLE = 107.3929 DIHED = 395.3659 VDWAALS = 6755.8475 EEL = -50485.7078 HBOND = 0.0000 1-4 VDW = 157.4463 1-4 EEL = -353.5210 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 750 -4.0678E+04 6.3284E-01 3.0390E+01 C2 438 BOND = 2771.7244 ANGLE = 107.1893 DIHED = 395.2473 VDWAALS = 6766.9352 EEL = -50522.8109 HBOND = 0.0000 1-4 VDW = 157.2255 1-4 EEL = -353.2109 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 800 -4.0702E+04 2.1604E-01 7.3938E+00 C4 434 BOND = 2774.0968 ANGLE = 106.3397 DIHED = 395.1421 VDWAALS = 6778.1107 EEL = -50560.0398 HBOND = 0.0000 1-4 VDW = 157.4590 1-4 EEL = -353.3737 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 850 -4.0725E+04 1.4998E-01 2.6788E+00 Na+ 644 BOND = 2777.1856 ANGLE = 105.6254 DIHED = 395.0295 VDWAALS = 6789.0639 EEL = -50595.7062 HBOND = 0.0000 1-4 VDW = 156.8489 1-4 EEL = -352.7267 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 900 -4.0746E+04 1.4138E-01 2.8383E+00 Na+ 644 BOND = 2780.2648 ANGLE = 105.1463 DIHED = 394.9794 VDWAALS = 6799.9426 EEL = -50630.5493 HBOND = 0.0000 1-4 VDW = 156.5239 1-4 EEL = -352.3731 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 950 -4.0767E+04 3.8934E-01 1.4807E+01 C2 438 BOND = 2783.8032 ANGLE = 104.6629 DIHED = 394.9845 VDWAALS = 6810.6194 EEL = -50665.0152 HBOND = 0.0000 1-4 VDW = 155.7781 1-4 EEL = -351.5328 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1000 -4.0788E+04 1.8188E-01 3.8534E+00 N9 139 BOND = 2786.4530 ANGLE = 104.4073 DIHED = 395.0906 VDWAALS = 6821.1413 EEL = -50699.2200 HBOND = 0.0000 1-4 VDW = 156.0643 1-4 EEL = -351.8530 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1050 -4.0974E+04 3.6693E-01 1.2344E+01 P 446 BOND = 2822.4346 ANGLE = 101.2652 DIHED = 397.8284 VDWAALS = 6952.0372 EEL = -51054.5992 HBOND = 0.0000 1-4 VDW = 153.8925 1-4 EEL = -346.6322 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1100 -4.1028E+04 4.3894E-01 1.2086E+01 O 3660 BOND = 2830.1850 ANGLE = 102.3989 DIHED = 398.5860 VDWAALS = 6971.7728 EEL = -51139.1283 HBOND = 0.0000 1-4 VDW = 153.4092 1-4 EEL = -345.2090 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1150 -4.1077E+04 5.2059E-01 1.7219E+01 O 3660 BOND = 2836.4454 ANGLE = 103.2556 DIHED = 399.1369 VDWAALS = 6989.6433 EEL = -51213.9858 HBOND = 0.0000 1-4 VDW = 152.9324 1-4 EEL = -344.4642 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1200 -4.1122E+04 5.3544E-01 2.1633E+01 H2 3662 BOND = 2841.6530 ANGLE = 104.3492 DIHED = 399.4110 VDWAALS = 7009.0318 EEL = -51286.0146 HBOND = 0.0000 1-4 VDW = 152.6002 1-4 EEL = -343.5246 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1250 -4.1170E+04 4.7566E-01 1.8790E+01 H2 3662 BOND = 2847.3501 ANGLE = 104.2376 DIHED = 399.6229 VDWAALS = 7036.0202 EEL = -51366.7253 HBOND = 0.0000 1-4 VDW = 152.3089 1-4 EEL = -342.8986 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1300 -4.1212E+04 4.3995E-01 1.5666E+01 O 3597 BOND = 2852.9696 ANGLE = 102.8709 DIHED = 399.9710 VDWAALS = 7057.2883 EEL = -51434.0271 HBOND = 0.0000 1-4 VDW = 151.9761 1-4 EEL = -342.9611 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1350 -4.1250E+04 4.3216E-01 1.3210E+01 O 3597 BOND = 2858.0951 ANGLE = 102.0277 DIHED = 400.2641 VDWAALS = 7078.6286 EEL = -51497.8921 HBOND = 0.0000 1-4 VDW = 151.9087 1-4 EEL = -342.7665 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1400 -4.1285E+04 3.9755E-01 1.2277E+01 O 3597 BOND = 2862.4017 ANGLE = 101.1362 DIHED = 400.5279 VDWAALS = 7095.0863 EEL = -51553.7203 HBOND = 0.0000 1-4 VDW = 151.8525 1-4 EEL = -342.6818 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1450 -4.1321E+04 4.0201E-01 1.0759E+01 O 3597 BOND = 2867.0557 ANGLE = 101.0225 DIHED = 400.6875 VDWAALS = 7110.5984 EEL = -51609.6352 HBOND = 0.0000 1-4 VDW = 151.7374 1-4 EEL = -342.5115 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1500 -4.1371E+04 3.9237E-01 8.0505E+00 Na+ 644 BOND = 2875.0506 ANGLE = 100.9980 DIHED = 400.7816 VDWAALS = 7143.3398 EEL = -51701.1838 HBOND = 0.0000 1-4 VDW = 151.6758 1-4 EEL = -342.1566 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1550 -4.1416E+04 3.5345E-01 7.4836E+00 O 3597 BOND = 2880.2005 ANGLE = 99.3341 DIHED = 401.0721 VDWAALS = 7156.0884 EEL = -51761.8746 HBOND = 0.0000 1-4 VDW = 151.2959 1-4 EEL = -342.5703 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1600 -4.1457E+04 5.3388E-01 1.1990E+01 C5 493 BOND = 2887.5168 ANGLE = 100.4808 DIHED = 401.0284 VDWAALS = 7182.4664 EEL = -51837.7582 HBOND = 0.0000 1-4 VDW = 151.1101 1-4 EEL = -342.3188 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1650 -4.1494E+04 4.4916E-01 1.5156E+01 H5'1 611 BOND = 2891.2026 ANGLE = 101.6203 DIHED = 401.0767 VDWAALS = 7193.9877 EEL = -51889.1382 HBOND = 0.0000 1-4 VDW = 150.5951 1-4 EEL = -343.4437 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1700 -4.1519E+04 3.8727E-01 1.9166E+01 O 3597 BOND = 2893.0410 ANGLE = 100.7016 DIHED = 400.8521 VDWAALS = 7201.5319 EEL = -51922.3724 HBOND = 0.0000 1-4 VDW = 150.4459 1-4 EEL = -343.4675 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1750 -4.1543E+04 3.5899E-01 9.5968E+00 O 3597 BOND = 2894.1281 ANGLE = 101.5408 DIHED = 400.8218 VDWAALS = 7211.3692 EEL = -51957.3491 HBOND = 0.0000 1-4 VDW = 150.5095 1-4 EEL = -343.7392 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1800 -4.1562E+04 3.6831E-01 8.2248E+00 H5'2 612 BOND = 2896.6617 ANGLE = 101.8594 DIHED = 400.7779 VDWAALS = 7222.5259 EEL = -51990.1269 HBOND = 0.0000 1-4 VDW = 150.2964 1-4 EEL = -343.8073 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1850 -4.1579E+04 3.3537E-01 8.0791E+00 C5' 450 BOND = 2898.8482 ANGLE = 101.5753 DIHED = 400.6951 VDWAALS = 7230.2467 EEL = -52016.7185 HBOND = 0.0000 1-4 VDW = 150.1845 1-4 EEL = -343.9030 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1900 -4.1595E+04 3.1375E-01 7.7057E+00 C5' 610 BOND = 2900.7599 ANGLE = 101.4909 DIHED = 400.6423 VDWAALS = 7236.4417 EEL = -52041.0016 HBOND = 0.0000 1-4 VDW = 150.0848 1-4 EEL = -343.8888 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1950 -4.1612E+04 2.8444E-01 7.1775E+00 H5'2 612 BOND = 2902.6365 ANGLE = 101.3031 DIHED = 400.5842 VDWAALS = 7242.5891 EEL = -52065.3874 HBOND = 0.0000 1-4 VDW = 149.9644 1-4 EEL = -343.8971 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2000 -4.1630E+04 3.3213E-01 8.1055E+00 C5' 450 BOND = 2905.1355 ANGLE = 101.5473 DIHED = 400.5876 VDWAALS = 7249.4454 EEL = -52092.7116 HBOND = 0.0000 1-4 VDW = 149.8272 1-4 EEL = -344.1566 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2050 -4.1647E+04 2.3969E-01 5.4799E+00 H5'2 612 BOND = 2906.0080 ANGLE = 100.9725 DIHED = 400.5911 VDWAALS = 7254.9756 EEL = -52115.1646 HBOND = 0.0000 1-4 VDW = 149.6735 1-4 EEL = -344.2029 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2100 -4.1665E+04 2.9872E-01 6.8543E+00 O 3597 BOND = 2908.3334 ANGLE = 101.2737 DIHED = 400.6921 VDWAALS = 7262.4076 EEL = -52143.1409 HBOND = 0.0000 1-4 VDW = 149.5173 1-4 EEL = -344.4032 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2150 -4.1683E+04 2.9209E-01 6.1372E+00 O 3597 BOND = 2910.7350 ANGLE = 100.9664 DIHED = 400.7724 VDWAALS = 7269.8460 EEL = -52170.1513 HBOND = 0.0000 1-4 VDW = 149.4304 1-4 EEL = -344.6170 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2200 -4.1700E+04 2.6077E-01 5.6625E+00 O 3597 BOND = 2912.6814 ANGLE = 100.5019 DIHED = 400.8650 VDWAALS = 7278.0225 EEL = -52196.5329 HBOND = 0.0000 1-4 VDW = 149.4604 1-4 EEL = -344.7242 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2250 -4.1715E+04 2.9403E-01 6.4131E+00 C2 502 BOND = 2914.4135 ANGLE = 100.4734 DIHED = 400.8918 VDWAALS = 7284.6361 EEL = -52220.0123 HBOND = 0.0000 1-4 VDW = 149.4470 1-4 EEL = -344.6783 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2300 -4.1728E+04 2.6082E-01 6.1200E+00 O 3597 BOND = 2915.9928 ANGLE = 100.3199 DIHED = 400.8618 VDWAALS = 7290.4626 EEL = -52240.6733 HBOND = 0.0000 1-4 VDW = 149.4149 1-4 EEL = -344.7369 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2350 -4.1741E+04 2.8118E-01 6.0353E+00 C2 502 BOND = 2917.3721 ANGLE = 100.3630 DIHED = 400.8597 VDWAALS = 7295.5677 EEL = -52259.4698 HBOND = 0.0000 1-4 VDW = 149.3700 1-4 EEL = -344.7621 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2400 -4.1753E+04 3.0251E-01 7.3940E+00 C6 459 BOND = 2918.6996 ANGLE = 100.3609 DIHED = 400.8272 VDWAALS = 7299.6266 EEL = -52277.2712 HBOND = 0.0000 1-4 VDW = 149.3225 1-4 EEL = -344.7787 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2450 -4.1765E+04 2.9050E-01 7.5431E+00 C6 459 BOND = 2919.8175 ANGLE = 100.2967 DIHED = 400.8370 VDWAALS = 7303.2033 EEL = -52293.7935 HBOND = 0.0000 1-4 VDW = 149.2924 1-4 EEL = -344.8094 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2500 -4.1777E+04 3.2501E-01 7.9699E+00 C6 459 BOND = 2920.9363 ANGLE = 100.3333 DIHED = 400.8620 VDWAALS = 7305.7013 EEL = -52309.2156 HBOND = 0.0000 1-4 VDW = 149.2705 1-4 EEL = -344.8710 RESTRAINT = 0.0000 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 2500 -4.1777E+04 3.2501E-01 7.9699E+00 C6 459 BOND = 2920.9363 ANGLE = 100.3333 DIHED = 400.8620 VDWAALS = 7305.7013 EEL = -52309.2156 HBOND = 0.0000 1-4 VDW = 149.2705 1-4 EEL = -344.8710 RESTRAINT = 0.0000 -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | Build the list 4.70 (85.38% of List ) | Other 0.80 (14.62% of List ) | List time 5.51 ( 0.65% of Nonbo) | Short_ene time 670.55 (99.25% of Direc) | Other 5.03 ( 0.75% of Direc) | Direct Ewald time 675.58 (80.48% of Ewald) | Adjust Ewald time 3.91 ( 0.47% of Ewald) | Fill Bspline coeffs 5.90 ( 3.73% of Recip) | Fill charge grid 19.04 (12.02% of Recip) | Scalar sum 42.06 (26.56% of Recip) | Grad sum 24.64 (15.56% of Recip) | FFT time 66.73 (42.13% of Recip) | Other 0.01 ( 0.01% of Recip) | Recip Ewald time 158.39 (18.87% of Ewald) | Force Adjust 0.59 ( 0.07% of Ewald) | Virial junk 0.70 ( 0.08% of Ewald) | Start sycnronization 0.25 ( 0.03% of Ewald) | Ewald time 839.46 (99.35% of Nonbo) | Nonbond force 844.97 (99.40% of Force) | Bond/Angle/Dihedral 4.91 ( 0.58% of Force) | Other 0.22 ( 0.03% of Force) | Force time 850.11 (100.0% of Runmd) | Runmd Time 850.11 (99.54% of Total) | Other 3.86 ( 0.45% of Total) | Total time 854.00 (100.0% of ALL ) | Highest rstack allocated: 606106 | Highest istack allocated: 9560 | Job began at 17:04:39.318 on 02/24/2004 | Setup done at 17:04:39.481 on 02/24/2004 | Run done at 17:18:53.316 on 02/24/2004 | wallclock() was called 82532 times