------------------------------------------------------- Amber 7 SANDER Scripps/UCSF 2002 ------------------------------------------------------- | Wed Feb 9 15:18:02 2005 [-O]verwriting output File Assignments: | MDIN: min.in | MDOUT: min.out |INPCRD: prmcrd.la | PARM: prmtop.la |RESTRT: opt.crd | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: minimization &cntrl imin=1, maxcyc=6000, ncyc=1500, ntb=0, drms=0.00001, &end -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: | NONPERIODIC ntb=0 and igb=0: Setting up nonperiodic simulation | New format PARM file being parsed. | Version = 1.000 Date = 02/07/05 Time = 10:18:09 NATOM = 27948 NTYPES = 16 NBONH = 24243 MBONA = 3815 NTHETH = 8019 MTHETA = 5215 NPHIH = 14565 MPHIA = 9300 NHPARM = 0 NPARM = 0 NNB = 67621 NRES = 7385 NBONA = 3815 NTHETA = 5215 NPHIA = 9300 NUMBND = 51 NUMANG = 106 NPTRA = 37 NATYP = 31 NPHB = 1 IFBOX = 0 NMXRS = 27 IFCAP = 0 NEXTRA = 0 | Memory Use Allocated Used | Real 10000000 2137858 | Hollerith 1000000 175075 | Integer 10000000 4639664 | Max Nonbonded Pairs:10000000 | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- ALG 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 = 0, igb = 0, nsnb = 25 ipol = 0, gbsa = 0 dielc = 1.00000, cut = 8.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Energy minimization: maxcyc = 6000, ncyc = 1500, ntmin = 1 dx0 = 0.01000, dxm = 0.50000, drms = 0.00001 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- ALG begin time read from input coords = 0.000 ps Number of triangulated 3-point waters found: 6909 Sum of charges from parm topology file = -27.00000020 Assuming uniform neutralizing plasma -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- eedmeth=4: Setting switch to one everywhere --------------------------------------------------- | Local SIZE OF NONBOND LIST = 5792170 | TOTAL SIZE OF NONBOND LIST = 5792170 NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.3921E+05 2.7342E+01 4.9003E+03 SG 2210 BOND = 3757.1533 ANGLE = 1154.9632 DIHED = 2341.3843 VDWAALS = 15903.6398 EEL = -183608.0909 HBOND = 0.0000 1-4 VDW = 1419.3613 1-4 EEL = 19818.1906 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 50 -1.3948E+05 1.1100E+01 1.4751E+03 SG 2210 BOND = 3707.2886 ANGLE = 1155.2405 DIHED = 2341.3783 VDWAALS = 15308.3652 EEL = -183232.6226 HBOND = 0.0000 1-4 VDW = 1420.0166 1-4 EEL = 19818.0888 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 100 -1.3945E+05 1.1090E+01 1.4727E+03 SG 2210 BOND = 3707.1884 ANGLE = 1155.2412 DIHED = 2341.3783 VDWAALS = 15307.9279 EEL = -183196.8615 HBOND = 0.0000 1-4 VDW = 1420.0176 1-4 EEL = 19818.0885 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 150 -1.3944E+05 1.1080E+01 1.4702E+03 SG 2210 BOND = 3707.0828 ANGLE = 1155.2420 DIHED = 2341.3782 VDWAALS = 15307.4703 EEL = -183190.5875 HBOND = 0.0000 1-4 VDW = 1420.0188 1-4 EEL = 19818.0881 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 200 -1.3942E+05 1.1070E+01 1.4677E+03 SG 2210 BOND = 3706.9753 ANGLE = 1155.2427 DIHED = 2341.3781 VDWAALS = 15307.0034 EEL = -183169.2861 HBOND = 0.0000 1-4 VDW = 1420.0199 1-4 EEL = 19818.0877 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 250 -1.3942E+05 1.1061E+01 1.4656E+03 SG 2210 BOND = 3706.8869 ANGLE = 1155.2434 DIHED = 2341.3781 VDWAALS = 15306.6222 EEL = -183169.5751 HBOND = 0.0000 1-4 VDW = 1420.0209 1-4 EEL = 19818.0874 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 300 -1.3945E+05 1.1052E+01 1.4633E+03 SG 2210 BOND = 3706.7901 ANGLE = 1155.2441 DIHED = 2341.3780 VDWAALS = 15306.2074 EEL = -183198.7624 HBOND = 0.0000 1-4 VDW = 1420.0219 1-4 EEL = 19818.0871 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 350 -1.3942E+05 1.1042E+01 1.4609E+03 SG 2210 BOND = 3706.6857 ANGLE = 1155.2448 DIHED = 2341.3780 VDWAALS = 15305.7566 EEL = -183167.1138 HBOND = 0.0000 1-4 VDW = 1420.0230 1-4 EEL = 19818.0867 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 400 -1.3944E+05 1.1034E+01 1.4588E+03 SG 2210 BOND = 3706.5972 ANGLE = 1155.2454 DIHED = 2341.3779 VDWAALS = 15305.3797 EEL = -183187.3849 HBOND = 0.0000 1-4 VDW = 1420.0240 1-4 EEL = 19818.0864 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 450 -1.3944E+05 1.1025E+01 1.4567E+03 SG 2210 BOND = 3706.5055 ANGLE = 1155.2461 DIHED = 2341.3778 VDWAALS = 15304.9871 EEL = -183187.6863 HBOND = 0.0000 1-4 VDW = 1420.0250 1-4 EEL = 19818.0861 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 500 -1.3944E+05 1.1018E+01 1.4548E+03 SG 2210 BOND = 3706.4255 ANGLE = 1155.2466 DIHED = 2341.3778 VDWAALS = 15304.6449 EEL = -183187.9497 HBOND = 0.0000 1-4 VDW = 1420.0258 1-4 EEL = 19818.0858 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 550 -1.3946E+05 1.1012E+01 1.4533E+03 SG 2210 BOND = 3706.3613 ANGLE = 1155.2471 DIHED = 2341.3778 VDWAALS = 15304.3732 EEL = -183209.8136 HBOND = 0.0000 1-4 VDW = 1420.0265 1-4 EEL = 19818.0856 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 600 -1.3941E+05 1.1001E+01 1.4506E+03 SG 2210 BOND = 3706.2456 ANGLE = 1155.2479 DIHED = 2341.3777 VDWAALS = 15303.8756 EEL = -183152.4549 HBOND = 0.0000 1-4 VDW = 1420.0278 1-4 EEL = 19818.0852 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 650 -1.3944E+05 1.0992E+01 1.4484E+03 SG 2210 BOND = 3706.1494 ANGLE = 1155.2486 DIHED = 2341.3776 VDWAALS = 15303.4690 EEL = -183181.6424 HBOND = 0.0000 1-4 VDW = 1420.0288 1-4 EEL = 19818.0849 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 700 -1.3942E+05 1.0982E+01 1.4458E+03 SG 2210 BOND = 3706.0368 ANGLE = 1155.2494 DIHED = 2341.3776 VDWAALS = 15302.9911 EEL = -183167.2298 HBOND = 0.0000 1-4 VDW = 1420.0300 1-4 EEL = 19818.0845 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 750 -1.3945E+05 1.0973E+01 1.4437E+03 SG 2210 BOND = 3705.9455 ANGLE = 1155.2500 DIHED = 2341.3775 VDWAALS = 15302.6065 EEL = -183193.4046 HBOND = 0.0000 1-4 VDW = 1420.0310 1-4 EEL = 19818.0842 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 800 -1.3947E+05 1.0966E+01 1.4418E+03 SG 2210 BOND = 3705.8658 ANGLE = 1155.2506 DIHED = 2341.3774 VDWAALS = 15302.2695 EEL = -183208.1037 HBOND = 0.0000 1-4 VDW = 1420.0319 1-4 EEL = 19818.0839 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 850 -1.3946E+05 1.0955E+01 1.4391E+03 SG 2210 BOND = 3705.7455 ANGLE = 1155.2515 DIHED = 2341.3774 VDWAALS = 15301.7620 EEL = -183201.2852 HBOND = 0.0000 1-4 VDW = 1420.0332 1-4 EEL = 19818.0835 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 900 -1.3945E+05 1.0946E+01 1.4370E+03 SG 2210 BOND = 3705.6533 ANGLE = 1155.2521 DIHED = 2341.3773 VDWAALS = 15301.3735 EEL = -183187.1565 HBOND = 0.0000 1-4 VDW = 1420.0342 1-4 EEL = 19818.0831 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 950 -1.3945E+05 1.0937E+01 1.4348E+03 SG 2210 BOND = 3705.5571 ANGLE = 1155.2528 DIHED = 2341.3772 VDWAALS = 15300.9692 EEL = -183187.4765 HBOND = 0.0000 1-4 VDW = 1420.0352 1-4 EEL = 19818.0828 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1000 -1.3945E+05 1.0929E+01 1.4328E+03 SG 2210 BOND = 3705.4711 ANGLE = 1155.2534 DIHED = 2341.3772 VDWAALS = 15300.6082 EEL = -183187.7630 HBOND = 0.0000 1-4 VDW = 1420.0361 1-4 EEL = 19818.0825 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1050 -1.3943E+05 1.0922E+01 1.4309E+03 SG 2210 BOND = 3705.3862 ANGLE = 1155.2540 DIHED = 2341.3771 VDWAALS = 15300.2527 EEL = -183173.6108 HBOND = 0.0000 1-4 VDW = 1420.0370 1-4 EEL = 19818.0822 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1100 -1.3941E+05 1.0914E+01 1.4290E+03 SG 2210 BOND = 3705.3045 ANGLE = 1155.2546 DIHED = 2341.3771 VDWAALS = 15299.9088 EEL = -183152.2308 HBOND = 0.0000 1-4 VDW = 1420.0379 1-4 EEL = 19818.0819 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1150 -1.3947E+05 1.0906E+01 1.4269E+03 SG 2210 BOND = 3705.2142 ANGLE = 1155.2553 DIHED = 2341.3770 VDWAALS = 15299.5360 EEL = -183210.2730 HBOND = 0.0000 1-4 VDW = 1420.0389 1-4 EEL = 19818.0816 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1200 -1.3944E+05 1.0897E+01 1.4246E+03 SG 2210 BOND = 3705.1122 ANGLE = 1155.2560 DIHED = 2341.3770 VDWAALS = 15299.1088 EEL = -183174.5263 HBOND = 0.0000 1-4 VDW = 1420.0400 1-4 EEL = 19818.0812 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1250 -1.3944E+05 1.0889E+01 1.4227E+03 SG 2210 BOND = 3705.0280 ANGLE = 1155.2566 DIHED = 2341.3769 VDWAALS = 15298.7585 EEL = -183182.0259 HBOND = 0.0000 1-4 VDW = 1420.0409 1-4 EEL = 19818.0809 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1300 -1.3942E+05 1.0882E+01 1.4209E+03 SG 2210 BOND = 3704.9484 ANGLE = 1155.2572 DIHED = 2341.3769 VDWAALS = 15298.4255 EEL = -183153.4227 HBOND = 0.0000 1-4 VDW = 1420.0417 1-4 EEL = 19818.0807 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1350 -1.3941E+05 1.0874E+01 1.4189E+03 SG 2210 BOND = 3704.8596 ANGLE = 1155.2578 DIHED = 2341.3768 VDWAALS = 15298.0572 EEL = -183146.5032 HBOND = 0.0000 1-4 VDW = 1420.0427 1-4 EEL = 19818.0804 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1400 -1.3943E+05 1.0866E+01 1.4169E+03 SG 2210 BOND = 3704.7708 ANGLE = 1155.2585 DIHED = 2341.3767 VDWAALS = 15297.6918 EEL = -183168.4542 HBOND = 0.0000 1-4 VDW = 1420.0437 1-4 EEL = 19818.0800 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1450 -1.3944E+05 1.0857E+01 1.4148E+03 SG 2210 BOND = 3704.6760 ANGLE = 1155.2591 DIHED = 2341.3767 VDWAALS = 15297.2992 EEL = -183181.2091 HBOND = 0.0000 1-4 VDW = 1420.0447 1-4 EEL = 19818.0797 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1500 -1.3942E+05 1.0850E+01 1.4129E+03 SG 2210 BOND = 3704.5921 ANGLE = 1155.2597 DIHED = 2341.3766 VDWAALS = 15296.9510 EEL = -183152.6213 HBOND = 0.0000 1-4 VDW = 1420.0456 1-4 EEL = 19818.0794 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1550 -1.4064E+05 3.1896E+00 8.9971E+01 SG 2210 BOND = 5633.6952 ANGLE = 1179.0124 DIHED = 2343.5807 VDWAALS = 15047.8885 EEL = -186090.0323 HBOND = 0.0000 1-4 VDW = 1429.2575 1-4 EEL = 19815.9837 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1600 -1.4060E+05 3.1883E+00 8.9937E+01 SG 2210 BOND = 5634.4312 ANGLE = 1179.0068 DIHED = 2343.5824 VDWAALS = 15047.9018 EEL = -186048.6642 HBOND = 0.0000 1-4 VDW = 1429.2563 1-4 EEL = 19815.9836 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1650 -1.4061E+05 3.1881E+00 8.9932E+01 SG 2210 BOND = 5634.5375 ANGLE = 1179.0060 DIHED = 2343.5826 VDWAALS = 15047.9070 EEL = -186063.2514 HBOND = 0.0000 1-4 VDW = 1429.2562 1-4 EEL = 19815.9836 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1700 -1.4058E+05 3.1879E+00 8.9929E+01 SG 2210 BOND = 5634.6078 ANGLE = 1179.0055 DIHED = 2343.5828 VDWAALS = 15047.9065 EEL = -186034.5116 HBOND = 0.0000 1-4 VDW = 1429.2560 1-4 EEL = 19815.9836 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1750 -1.4056E+05 3.1877E+00 8.9924E+01 SG 2210 BOND = 5634.7074 ANGLE = 1179.0047 DIHED = 2343.5830 VDWAALS = 15047.9089 EEL = -186013.0437 HBOND = 0.0000 1-4 VDW = 1429.2559 1-4 EEL = 19815.9836 RESTRAINT = 0.0000 .... RESTARTED DUE TO LINMIN FAILURE ... NSTEP ENERGY RMS GMAX NAME NUMBER 1800 -1.4056E+05 3.1876E+00 8.9922E+01 SG 2210 BOND = 5634.7617 ANGLE = 1179.0043 DIHED = 2343.5831 VDWAALS = 15047.9103 EEL = -186013.1445 HBOND = 0.0000 1-4 VDW = 1429.2558 1-4 EEL = 19815.9836 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1850 -1.4055E+05 3.1875E+00 8.9919E+01 SG 2210 BOND = 5634.8286 ANGLE = 1179.0038 DIHED = 2343.5833 VDWAALS = 15047.9097 EEL = -185998.8336 HBOND = 0.0000 1-4 VDW = 1429.2557 1-4 EEL = 19815.9836 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1900 -1.4055E+05 3.1874E+00 8.9916E+01 SG 2210 BOND = 5634.8975 ANGLE = 1179.0033 DIHED = 2343.5835 VDWAALS = 15047.9114 EEL = -185998.9614 HBOND = 0.0000 1-4 VDW = 1429.2556 1-4 EEL = 19815.9836 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1950 -1.4055E+05 3.1873E+00 8.9912E+01 SG 2210 BOND = 5634.9665 ANGLE = 1179.0028 DIHED = 2343.5836 VDWAALS = 15047.9131 EEL = -185999.0894 HBOND = 0.0000 1-4 VDW = 1429.2555 1-4 EEL = 19815.9836 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2000 -1.4054E+05 3.1871E+00 8.9909E+01 SG 2210 BOND = 5635.0356 ANGLE = 1179.0023 DIHED = 2343.5838 VDWAALS = 15047.9148 EEL = -185991.9998 HBOND = 0.0000 1-4 VDW = 1429.2554 1-4 EEL = 19815.9836 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2050 -1.4054E+05 3.1870E+00 8.9906E+01 SG 2210 BOND = 5635.1045 ANGLE = 1179.0017 DIHED = 2343.5839 VDWAALS = 15047.9165 EEL = -185992.1278 HBOND = 0.0000 1-4 VDW = 1429.2553 1-4 EEL = 19815.9836 RESTRAINT = 0.0000 .... RESTARTED DUE TO LINMIN FAILURE ... NSTEP ENERGY RMS GMAX NAME NUMBER 2100 -1.4054E+05 3.1869E+00 8.9903E+01 SG 2210 BOND = 5635.1735 ANGLE = 1179.0012 DIHED = 2343.5841 VDWAALS = 15047.9182 EEL = -185992.2557 HBOND = 0.0000 1-4 VDW = 1429.2551 1-4 EEL = 19815.9835 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2150 -1.4054E+05 3.1868E+00 8.9900E+01 SG 2210 BOND = 5635.2425 ANGLE = 1179.0007 DIHED = 2343.5842 VDWAALS = 15047.9199 EEL = -185992.3835 HBOND = 0.0000 1-4 VDW = 1429.2550 1-4 EEL = 19815.9835 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2200 -1.4054E+05 3.1867E+00 8.9897E+01 SG 2210 BOND = 5635.3115 ANGLE = 1179.0002 DIHED = 2343.5844 VDWAALS = 15047.9216 EEL = -185992.5115 HBOND = 0.0000 1-4 VDW = 1429.2549 1-4 EEL = 19815.9835 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2250 -1.4054E+05 3.1865E+00 8.9893E+01 SG 2210 BOND = 5635.3805 ANGLE = 1178.9997 DIHED = 2343.5846 VDWAALS = 15047.9233 EEL = -185992.6394 HBOND = 0.0000 1-4 VDW = 1429.2548 1-4 EEL = 19815.9835 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2300 -1.4053E+05 3.1864E+00 8.9890E+01 SG 2210 BOND = 5635.4494 ANGLE = 1178.9991 DIHED = 2343.5847 VDWAALS = 15047.9224 EEL = -185978.3772 HBOND = 0.0000 1-4 VDW = 1429.2547 1-4 EEL = 19815.9835 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2350 -1.4054E+05 3.1862E+00 8.9885E+01 SG 2210 BOND = 5635.5582 ANGLE = 1178.9983 DIHED = 2343.5850 VDWAALS = 15047.9277 EEL = -185992.9688 HBOND = 0.0000 1-4 VDW = 1429.2545 1-4 EEL = 19815.9835 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2400 -1.4053E+05 3.1861E+00 8.9882E+01 SG 2210 BOND = 5635.6271 ANGLE = 1178.9978 DIHED = 2343.5851 VDWAALS = 15047.9294 EEL = -185985.8791 HBOND = 0.0000 1-4 VDW = 1429.2544 1-4 EEL = 19815.9835 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2450 -1.4052E+05 3.1858E+00 8.9871E+01 SG 2210 BOND = 5635.8680 ANGLE = 1178.9960 DIHED = 2343.5857 VDWAALS = 15047.9375 EEL = -185967.7504 HBOND = 0.0000 1-4 VDW = 1429.2540 1-4 EEL = 19815.9834 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2500 -1.4051E+05 3.1817E+00 8.9763E+01 SG 2210 BOND = 5638.2393 ANGLE = 1178.9781 DIHED = 2343.5911 VDWAALS = 15047.9935 EEL = -185967.7226 HBOND = 0.0000 1-4 VDW = 1429.2503 1-4 EEL = 19815.9831 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2550 -1.4047E+05 3.1785E+00 8.9687E+01 SG 2210 BOND = 5639.9163 ANGLE = 1178.9656 DIHED = 2343.5949 VDWAALS = 15048.0334 EEL = -185927.3048 HBOND = 0.0000 1-4 VDW = 1429.2476 1-4 EEL = 19815.9829 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2600 -1.4047E+05 3.1778E+00 8.9668E+01 SG 2210 BOND = 5640.3269 ANGLE = 1178.9625 DIHED = 2343.5958 VDWAALS = 15048.0436 EEL = -185930.5752 HBOND = 0.0000 1-4 VDW = 1429.2470 1-4 EEL = 19815.9828 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2650 -1.4046E+05 3.1753E+00 8.9605E+01 SG 2210 BOND = 5641.7188 ANGLE = 1178.9521 DIHED = 2343.5990 VDWAALS = 15048.0780 EEL = -185916.8773 HBOND = 0.0000 1-4 VDW = 1429.2448 1-4 EEL = 19815.9826 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2700 -1.4046E+05 3.1752E+00 8.9602E+01 SG 2210 BOND = 5641.7881 ANGLE = 1178.9516 DIHED = 2343.5991 VDWAALS = 15048.0797 EEL = -185917.0053 HBOND = 0.0000 1-4 VDW = 1429.2447 1-4 EEL = 19815.9826 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2750 -1.4046E+05 3.1750E+00 8.9597E+01 SG 2210 BOND = 5641.8970 ANGLE = 1178.9508 DIHED = 2343.5994 VDWAALS = 15048.0824 EEL = -185917.2063 HBOND = 0.0000 1-4 VDW = 1429.2445 1-4 EEL = 19815.9826 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2800 -1.4046E+05 3.1748E+00 8.9592E+01 SG 2210 BOND = 5642.0062 ANGLE = 1178.9499 DIHED = 2343.5996 VDWAALS = 15048.0851 EEL = -185917.4080 HBOND = 0.0000 1-4 VDW = 1429.2443 1-4 EEL = 19815.9826 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2850 -1.4046E+05 3.1747E+00 8.9589E+01 SG 2210 BOND = 5642.0757 ANGLE = 1178.9494 DIHED = 2343.5998 VDWAALS = 15048.0869 EEL = -185917.5363 HBOND = 0.0000 1-4 VDW = 1429.2442 1-4 EEL = 19815.9826 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2900 -1.4042E+05 3.1668E+00 8.9378E+01 SG 2210 BOND = 5646.7435 ANGLE = 1178.9148 DIHED = 2343.6103 VDWAALS = 15048.2018 EEL = -185878.2910 HBOND = 0.0000 1-4 VDW = 1429.2369 1-4 EEL = 19815.9820 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2950 -1.4040E+05 3.1654E+00 8.9339E+01 SG 2210 BOND = 5647.6070 ANGLE = 1178.9085 DIHED = 2343.6122 VDWAALS = 15048.2234 EEL = -185865.4447 HBOND = 0.0000 1-4 VDW = 1429.2356 1-4 EEL = 19815.9818 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3000 -1.4037E+05 3.1630E+00 8.9274E+01 SG 2210 BOND = 5649.0630 ANGLE = 1178.8978 DIHED = 2343.6155 VDWAALS = 15048.2603 EEL = -185832.8825 HBOND = 0.0000 1-4 VDW = 1429.2333 1-4 EEL = 19815.9816 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3050 -1.4035E+05 3.1602E+00 8.9196E+01 SG 2210 BOND = 5650.8009 ANGLE = 1178.8851 DIHED = 2343.6194 VDWAALS = 15048.3039 EEL = -185820.7469 HBOND = 0.0000 1-4 VDW = 1429.2306 1-4 EEL = 19815.9814 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3100 -1.4035E+05 3.1601E+00 8.9191E+01 SG 2210 BOND = 5650.9139 ANGLE = 1178.8842 DIHED = 2343.6196 VDWAALS = 15048.3068 EEL = -185820.9544 HBOND = 0.0000 1-4 VDW = 1429.2305 1-4 EEL = 19815.9814 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3150 -1.4034E+05 3.1599E+00 8.9186E+01 SG 2210 BOND = 5651.0262 ANGLE = 1178.8834 DIHED = 2343.6199 VDWAALS = 15048.3070 EEL = -185806.7704 HBOND = 0.0000 1-4 VDW = 1429.2303 1-4 EEL = 19815.9814 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3200 -1.4037E+05 3.1591E+00 8.9165E+01 SG 2210 BOND = 5651.5084 ANGLE = 1178.8799 DIHED = 2343.6210 VDWAALS = 15048.3217 EEL = -185836.4805 HBOND = 0.0000 1-4 VDW = 1429.2295 1-4 EEL = 19815.9813 RESTRAINT = 0.0000 .... RESTARTED DUE TO LINMIN FAILURE ... NSTEP ENERGY RMS GMAX NAME NUMBER 3250 -1.4033E+05 3.1589E+00 8.9161E+01 SG 2210 BOND = 5651.5871 ANGLE = 1178.8793 DIHED = 2343.6211 VDWAALS = 15048.3214 EEL = -185800.5373 HBOND = 0.0000 1-4 VDW = 1429.2294 1-4 EEL = 19815.9813 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3300 -1.4034E+05 3.1588E+00 8.9159E+01 SG 2210 BOND = 5651.6472 ANGLE = 1178.8789 DIHED = 2343.6213 VDWAALS = 15048.3230 EEL = -185807.8651 HBOND = 0.0000 1-4 VDW = 1429.2293 1-4 EEL = 19815.9813 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3350 -1.4032E+05 3.1586E+00 8.9153E+01 SG 2210 BOND = 5651.7688 ANGLE = 1178.8780 DIHED = 2343.6215 VDWAALS = 15048.3260 EEL = -185786.4357 HBOND = 0.0000 1-4 VDW = 1429.2291 1-4 EEL = 19815.9813 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3400 -1.4030E+05 3.1585E+00 8.9150E+01 SG 2210 BOND = 5651.8326 ANGLE = 1178.8775 DIHED = 2343.6217 VDWAALS = 15048.3254 EEL = -185764.9000 HBOND = 0.0000 1-4 VDW = 1429.2290 1-4 EEL = 19815.9813 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3450 -1.4032E+05 3.1581E+00 8.9139E+01 SG 2210 BOND = 5652.0879 ANGLE = 1178.8756 DIHED = 2343.6223 VDWAALS = 15048.3349 EEL = -185786.0667 HBOND = 0.0000 1-4 VDW = 1429.2286 1-4 EEL = 19815.9812 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3500 -1.4032E+05 3.1578E+00 8.9132E+01 SG 2210 BOND = 5652.2374 ANGLE = 1178.8745 DIHED = 2343.6226 VDWAALS = 15048.3387 EEL = -185786.3411 HBOND = 0.0000 1-4 VDW = 1429.2284 1-4 EEL = 19815.9812 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3550 -1.4031E+05 3.1283E+00 8.8356E+01 SG 2210 BOND = 5669.8273 ANGLE = 1178.7472 DIHED = 2343.6625 VDWAALS = 15048.7960 EEL = -185797.8235 HBOND = 0.0000 1-4 VDW = 1429.2015 1-4 EEL = 19815.9786 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3600 -1.4032E+05 3.1219E+00 8.8176E+01 SG 2210 BOND = 5673.9948 ANGLE = 1178.7177 DIHED = 2343.6719 VDWAALS = 15048.9023 EEL = -185814.3079 HBOND = 0.0000 1-4 VDW = 1429.1952 1-4 EEL = 19815.9782 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3650 -1.4032E+05 3.1218E+00 8.8172E+01 SG 2210 BOND = 5674.0845 ANGLE = 1178.7171 DIHED = 2343.6722 VDWAALS = 15048.9046 EEL = -185814.4703 HBOND = 0.0000 1-4 VDW = 1429.1951 1-4 EEL = 19815.9781 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3700 -1.4040E+05 3.1100E+00 8.7839E+01 SG 2210 BOND = 5681.8385 ANGLE = 1178.6624 DIHED = 2343.6898 VDWAALS = 15049.1171 EEL = -185898.8596 HBOND = 0.0000 1-4 VDW = 1429.1835 1-4 EEL = 19815.9774 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3750 -1.4039E+05 3.1098E+00 8.7834E+01 SG 2210 BOND = 5681.9516 ANGLE = 1178.6616 DIHED = 2343.6901 VDWAALS = 15049.1201 EEL = -185888.7253 HBOND = 0.0000 1-4 VDW = 1429.1833 1-4 EEL = 19815.9774 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3800 -1.4040E+05 3.1096E+00 8.7831E+01 SG 2210 BOND = 5682.0375 ANGLE = 1178.6610 DIHED = 2343.6903 VDWAALS = 15049.1223 EEL = -185896.0979 HBOND = 0.0000 1-4 VDW = 1429.1832 1-4 EEL = 19815.9774 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3850 -1.4039E+05 3.1094E+00 8.7824E+01 SG 2210 BOND = 5682.1842 ANGLE = 1178.6600 DIHED = 2343.6906 VDWAALS = 15049.1262 EEL = -185889.1448 HBOND = 0.0000 1-4 VDW = 1429.1829 1-4 EEL = 19815.9774 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3900 -1.4038E+05 3.1092E+00 8.7820E+01 SG 2210 BOND = 5682.2976 ANGLE = 1178.6592 DIHED = 2343.6909 VDWAALS = 15049.1269 EEL = -185876.4236 HBOND = 0.0000 1-4 VDW = 1429.1828 1-4 EEL = 19815.9774 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3950 -1.4035E+05 3.1091E+00 8.7816E+01 SG 2210 BOND = 5682.3834 ANGLE = 1178.6586 DIHED = 2343.6911 VDWAALS = 15049.1269 EEL = -185847.7081 HBOND = 0.0000 1-4 VDW = 1429.1826 1-4 EEL = 19815.9774 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4000 -1.4040E+05 3.1090E+00 8.7813E+01 SG 2210 BOND = 5682.4423 ANGLE = 1178.6582 DIHED = 2343.6912 VDWAALS = 15049.1329 EEL = -185896.3430 HBOND = 0.0000 1-4 VDW = 1429.1826 1-4 EEL = 19815.9774 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4050 -1.4037E+05 3.1089E+00 8.7810E+01 SG 2210 BOND = 5682.5114 ANGLE = 1178.6577 DIHED = 2343.6914 VDWAALS = 15049.1325 EEL = -185867.5976 HBOND = 0.0000 1-4 VDW = 1429.1825 1-4 EEL = 19815.9774 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4100 -1.4037E+05 3.1087E+00 8.7806E+01 SG 2210 BOND = 5682.6188 ANGLE = 1178.6569 DIHED = 2343.6916 VDWAALS = 15049.1353 EEL = -185867.7913 HBOND = 0.0000 1-4 VDW = 1429.1823 1-4 EEL = 19815.9773 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4150 -1.4040E+05 3.1086E+00 8.7803E+01 SG 2210 BOND = 5682.6863 ANGLE = 1178.6565 DIHED = 2343.6918 VDWAALS = 15049.1393 EEL = -185896.7829 HBOND = 0.0000 1-4 VDW = 1429.1822 1-4 EEL = 19815.9773 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4200 -1.4039E+05 3.1085E+00 8.7801E+01 SG 2210 BOND = 5682.7401 ANGLE = 1178.6561 DIHED = 2343.6919 VDWAALS = 15049.1407 EEL = -185888.1532 HBOND = 0.0000 1-4 VDW = 1429.1821 1-4 EEL = 19815.9773 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4250 -1.4031E+05 3.1084E+00 8.7797E+01 SG 2210 BOND = 5682.8264 ANGLE = 1178.6555 DIHED = 2343.6921 VDWAALS = 15049.1363 EEL = -185812.4190 HBOND = 0.0000 1-4 VDW = 1429.1820 1-4 EEL = 19815.9773 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4300 -1.4032E+05 3.1083E+00 8.7794E+01 SG 2210 BOND = 5682.9072 ANGLE = 1178.6549 DIHED = 2343.6923 VDWAALS = 15049.1405 EEL = -185823.4965 HBOND = 0.0000 1-4 VDW = 1429.1819 1-4 EEL = 19815.9773 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4350 -1.4038E+05 3.1081E+00 8.7790E+01 SG 2210 BOND = 5682.9826 ANGLE = 1178.6544 DIHED = 2343.6925 VDWAALS = 15049.1471 EEL = -185881.3727 HBOND = 0.0000 1-4 VDW = 1429.1818 1-4 EEL = 19815.9773 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4400 -1.4035E+05 3.1081E+00 8.7787E+01 SG 2210 BOND = 5683.0675 ANGLE = 1178.6538 DIHED = 2343.6926 VDWAALS = 15049.1470 EEL = -185852.6557 HBOND = 0.0000 1-4 VDW = 1429.1816 1-4 EEL = 19815.9773 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4450 -1.4036E+05 3.1078E+00 8.7780E+01 SG 2210 BOND = 5683.2172 ANGLE = 1178.6527 DIHED = 2343.6930 VDWAALS = 15049.1510 EEL = -185854.9193 HBOND = 0.0000 1-4 VDW = 1429.1814 1-4 EEL = 19815.9773 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4500 -1.4030E+05 3.1030E+00 8.7651E+01 SG 2210 BOND = 5686.2605 ANGLE = 1178.6314 DIHED = 2343.6999 VDWAALS = 15049.2264 EEL = -185806.2559 HBOND = 0.0000 1-4 VDW = 1429.1769 1-4 EEL = 19815.9771 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4550 -1.4030E+05 3.1005E+00 8.7586E+01 SG 2210 BOND = 5687.7908 ANGLE = 1178.6207 DIHED = 2343.7034 VDWAALS = 15049.2666 EEL = -185801.4739 HBOND = 0.0000 1-4 VDW = 1429.1746 1-4 EEL = 19815.9769 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4600 -1.4029E+05 3.0993E+00 8.7554E+01 SG 2210 BOND = 5688.5608 ANGLE = 1178.6153 DIHED = 2343.7052 VDWAALS = 15049.2868 EEL = -185796.2730 HBOND = 0.0000 1-4 VDW = 1429.1735 1-4 EEL = 19815.9769 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4650 -1.4028E+05 3.0970E+00 8.7487E+01 SG 2210 BOND = 5690.1521 ANGLE = 1178.6042 DIHED = 2343.7088 VDWAALS = 15049.3262 EEL = -185789.9523 HBOND = 0.0000 1-4 VDW = 1429.1711 1-4 EEL = 19815.9768 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4700 -1.4039E+05 3.0925E+00 8.7370E+01 SG 2210 BOND = 5692.9296 ANGLE = 1178.5848 DIHED = 2343.7152 VDWAALS = 15049.4109 EEL = -185904.5123 HBOND = 0.0000 1-4 VDW = 1429.1671 1-4 EEL = 19815.9766 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4750 -1.4042E+05 3.0921E+00 8.7360E+01 SG 2210 BOND = 5693.1711 ANGLE = 1178.5831 DIHED = 2343.7157 VDWAALS = 15049.4196 EEL = -185931.8218 HBOND = 0.0000 1-4 VDW = 1429.1667 1-4 EEL = 19815.9766 RESTRAINT = 0.0000 .... RESTARTED DUE TO LINMIN FAILURE ... NSTEP ENERGY RMS GMAX NAME NUMBER 4800 -1.4040E+05 3.0918E+00 8.7353E+01 SG 2210 BOND = 5693.3282 ANGLE = 1178.5820 DIHED = 2343.7161 VDWAALS = 15049.4241 EEL = -185905.8146 HBOND = 0.0000 1-4 VDW = 1429.1665 1-4 EEL = 19815.9766 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4850 -1.4035E+05 3.0917E+00 8.7350E+01 SG 2210 BOND = 5693.4102 ANGLE = 1178.5815 DIHED = 2343.7163 VDWAALS = 15049.4218 EEL = -185858.8573 HBOND = 0.0000 1-4 VDW = 1429.1664 1-4 EEL = 19815.9766 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4900 -1.4033E+05 3.0910E+00 8.7327E+01 SG 2210 BOND = 5693.9530 ANGLE = 1178.5777 DIHED = 2343.7175 VDWAALS = 15049.4335 EEL = -185836.2291 HBOND = 0.0000 1-4 VDW = 1429.1656 1-4 EEL = 19815.9766 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4950 -1.4034E+05 3.0908E+00 8.7324E+01 SG 2210 BOND = 5694.0323 ANGLE = 1178.5771 DIHED = 2343.7177 VDWAALS = 15049.4379 EEL = -185854.9032 HBOND = 0.0000 1-4 VDW = 1429.1654 1-4 EEL = 19815.9766 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5000 -1.4035E+05 3.0898E+00 8.7293E+01 SG 2210 BOND = 5694.7709 ANGLE = 1178.5720 DIHED = 2343.7194 VDWAALS = 15049.4601 EEL = -185861.8903 HBOND = 0.0000 1-4 VDW = 1429.1644 1-4 EEL = 19815.9765 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5050 -1.4032E+05 3.0895E+00 8.7285E+01 SG 2210 BOND = 5694.9464 ANGLE = 1178.5708 DIHED = 2343.7198 VDWAALS = 15049.4618 EEL = -185830.4338 HBOND = 0.0000 1-4 VDW = 1429.1641 1-4 EEL = 19815.9765 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5100 -1.4027E+05 3.0874E+00 8.7226E+01 SG 2210 BOND = 5696.3769 ANGLE = 1178.5608 DIHED = 2343.7231 VDWAALS = 15049.4960 EEL = -185787.3963 HBOND = 0.0000 1-4 VDW = 1429.1620 1-4 EEL = 19815.9764 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5150 -1.4027E+05 3.0872E+00 8.7220E+01 SG 2210 BOND = 5696.5062 ANGLE = 1178.5599 DIHED = 2343.7234 VDWAALS = 15049.4995 EEL = -185787.6278 HBOND = 0.0000 1-4 VDW = 1429.1618 1-4 EEL = 19815.9764 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5200 -1.4030E+05 3.0865E+00 8.7206E+01 SG 2210 BOND = 5696.8387 ANGLE = 1178.5576 DIHED = 2343.7242 VDWAALS = 15049.5106 EEL = -185817.0934 HBOND = 0.0000 1-4 VDW = 1429.1613 1-4 EEL = 19815.9763 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5250 -1.4032E+05 3.0846E+00 8.7147E+01 SG 2210 BOND = 5698.2464 ANGLE = 1178.5478 DIHED = 2343.7274 VDWAALS = 15049.5528 EEL = -185833.8320 HBOND = 0.0000 1-4 VDW = 1429.1593 1-4 EEL = 19815.9763 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5300 -1.4035E+05 3.0844E+00 8.7144E+01 SG 2210 BOND = 5698.3230 ANGLE = 1178.5472 DIHED = 2343.7276 VDWAALS = 15049.5571 EEL = -185862.8392 HBOND = 0.0000 1-4 VDW = 1429.1591 1-4 EEL = 19815.9762 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5350 -1.4033E+05 3.0843E+00 8.7141E+01 SG 2210 BOND = 5698.4012 ANGLE = 1178.5467 DIHED = 2343.7278 VDWAALS = 15049.5595 EEL = -185846.1520 HBOND = 0.0000 1-4 VDW = 1429.1590 1-4 EEL = 19815.9762 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5400 -1.4034E+05 3.0842E+00 8.7139E+01 SG 2210 BOND = 5698.4520 ANGLE = 1178.5463 DIHED = 2343.7279 VDWAALS = 15049.5609 EEL = -185853.4604 HBOND = 0.0000 1-4 VDW = 1429.1590 1-4 EEL = 19815.9762 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5450 -1.4031E+05 3.0841E+00 8.7135E+01 SG 2210 BOND = 5698.5425 ANGLE = 1178.5457 DIHED = 2343.7281 VDWAALS = 15049.5611 EEL = -185824.7523 HBOND = 0.0000 1-4 VDW = 1429.1588 1-4 EEL = 19815.9762 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5500 -1.4030E+05 3.0839E+00 8.7131E+01 SG 2210 BOND = 5698.6292 ANGLE = 1178.5451 DIHED = 2343.7283 VDWAALS = 15049.5634 EEL = -185817.6899 HBOND = 0.0000 1-4 VDW = 1429.1587 1-4 EEL = 19815.9762 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5550 -1.4031E+05 3.0837E+00 8.7128E+01 SG 2210 BOND = 5698.7055 ANGLE = 1178.5446 DIHED = 2343.7285 VDWAALS = 15049.5654 EEL = -185825.0438 HBOND = 0.0000 1-4 VDW = 1429.1586 1-4 EEL = 19815.9762 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5600 -1.4031E+05 3.0836E+00 8.7124E+01 SG 2210 BOND = 5698.8158 ANGLE = 1178.5438 DIHED = 2343.7287 VDWAALS = 15049.5680 EEL = -185822.2952 HBOND = 0.0000 1-4 VDW = 1429.1584 1-4 EEL = 19815.9762 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5650 -1.4035E+05 3.0808E+00 8.7039E+01 SG 2210 BOND = 5700.8484 ANGLE = 1178.5297 DIHED = 2343.7334 VDWAALS = 15049.6273 EEL = -185869.4277 HBOND = 0.0000 1-4 VDW = 1429.1555 1-4 EEL = 19815.9761 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5700 -1.4031E+05 3.0800E+00 8.7019E+01 SG 2210 BOND = 5701.3208 ANGLE = 1178.5264 DIHED = 2343.7345 VDWAALS = 15049.6355 EEL = -185827.0170 HBOND = 0.0000 1-4 VDW = 1429.1548 1-4 EEL = 19815.9761 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5750 -1.4040E+05 3.0332E+00 8.5646E+01 SG 2210 BOND = 5734.8776 ANGLE = 1178.2985 DIHED = 2343.8122 VDWAALS = 15050.5610 EEL = -185952.4435 HBOND = 0.0000 1-4 VDW = 1429.1067 1-4 EEL = 19815.9752 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5800 -1.4045E+05 3.0252E+00 8.5415E+01 SG 2210 BOND = 5740.7113 ANGLE = 1178.2600 DIHED = 2343.8260 VDWAALS = 15050.7293 EEL = -186007.3244 HBOND = 0.0000 1-4 VDW = 1429.0985 1-4 EEL = 19815.9748 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5850 -1.4041E+05 3.0230E+00 8.5349E+01 SG 2210 BOND = 5742.3832 ANGLE = 1178.2490 DIHED = 2343.8300 VDWAALS = 15050.7766 EEL = -185974.6505 HBOND = 0.0000 1-4 VDW = 1429.0961 1-4 EEL = 19815.9748 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5900 -1.4040E+05 3.0227E+00 8.5338E+01 SG 2210 BOND = 5742.6396 ANGLE = 1178.2473 DIHED = 2343.8306 VDWAALS = 15050.7839 EEL = -185960.6659 HBOND = 0.0000 1-4 VDW = 1429.0957 1-4 EEL = 19815.9748 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5950 -1.4034E+05 3.0218E+00 8.5314E+01 SG 2210 BOND = 5743.2506 ANGLE = 1178.2433 DIHED = 2343.8320 VDWAALS = 15050.7968 EEL = -185903.9987 HBOND = 0.0000 1-4 VDW = 1429.0949 1-4 EEL = 19815.9747 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6000 -1.4032E+05 3.0197E+00 8.5244E+01 SG 2210 BOND = 5745.0475 ANGLE = 1178.2315 DIHED = 2343.8363 VDWAALS = 15050.8456 EEL = -185887.5357 HBOND = 0.0000 1-4 VDW = 1429.0924 1-4 EEL = 19815.9747 RESTRAINT = 0.0000 MAXIMUM NUMBER OF F EVALUATION EXCEEDED FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 6000 -1.4032E+05 3.0197E+00 8.5244E+01 SG 2210 BOND = 5745.0475 ANGLE = 1178.2315 DIHED = 2343.8363 VDWAALS = 15050.8456 EEL = -185887.5357 HBOND = 0.0000 1-4 VDW = 1429.0924 1-4 EEL = 19815.9747 RESTRAINT = 0.0000 -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | Read coords time 0.18 ( 0.01% of Total) | Ewald setup time 0.02 ( 0.06% of List ) | Check list validity 27.75 (88.38% of List ) | Map frac coords 0.02 ( 0.06% of List ) | Grid unit cell 0.16 ( 0.51% of List ) | Grid image cell 0.04 ( 0.13% of List ) | Build the list 2.32 ( 7.39% of List ) | Other 1.09 ( 3.47% of List ) | List time 31.40 ( 1.27% of Nonbo) | Direct Ewald time 2381.27 (97.88% of Ewald) | Finish NB virial 17.50 ( 0.72% of Ewald) | Other 34.12 ( 1.40% of Ewald) | Ewald time 2432.89 (98.68% of Nonbo) | Other 1.07 ( 0.04% of Nonbo) | Nonbond force 2465.36 (92.23% of Force) | Bond energy 31.57 ( 1.18% of Force) | Angle energy 39.58 ( 1.48% of Force) | Dihedral energy 119.98 ( 4.49% of Force) | Noe calc time 0.62 ( 0.02% of Force) | Other 16.03 ( 0.60% of Force) | Force time 2673.14 (100.0% of Runmd) | Runmd Time 2673.14 (97.90% of Total) | Other 57.05 ( 2.09% of Total) | Total time 2730.37 (100.0% of ALL ) | Highest rstack allocated: 1720 | Highest istack allocated: 3429242 | Setup wallclock 5 seconds | Nonsetup wallclock 2834 seconds