------------------------------------------------------- Amber 7 SANDER Scripps/UCSF 2002 ------------------------------------------------------- | Tue Feb 15 10:30:25 2005 [-O]verwriting output File Assignments: | MDIN: preprod.in | MDOUT: preprod.out |INPCRD: preprod.crd | PARM: inp.top |RESTRT: prod1.crd | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: preprod.traj |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: production por partes &cntrl imin=0, irest=1, ntx=5, ntb=0, iwrap=1, nstlim=30000, ntc=1, ntt=1, temp0=300.0, ntpr=200, ntwx=3000, ntwv=0, ntwe=0, cut=9.0, tautp=2.5, &end &ewald eedmeth=5, &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 = 02/10/05 Time = 09:29:38 NATOM = 27948 NTYPES = 16 NBONH = 24243 MBONA = 3816 NTHETH = 8019 MTHETA = 5217 NPHIH = 14569 MPHIA = 9304 NHPARM = 0 NPARM = 0 NNB = 67631 NRES = 7385 NBONA = 3816 NTHETA = 5217 NPHIA = 9304 NUMBND = 51 NUMANG = 106 NPTRA = 37 NATYP = 31 NPHB = 1 IFBOX = 0 NMXRS = 27 IFCAP = 0 NEXTRA = 0 | Memory Use Allocated Used | Real 10000000 1802445 | Hollerith 1000000 175075 | Integer 10000000 3992168 | Max Nonbonded Pairs:10000000 | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 5, irest = 1, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 200, ntrx = 1, ntwr = 500 iwrap = 1, ntwx = 3000, 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 = 9.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 30000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00100, vlimit = 20.00000 Temperature regulation: ig = 71277, ntt = 1, vrand = 0 temp0 = 300.00000, tempi = 0.00000, heat = 0.00000 dtemp = 5.00000, tautp = 2.50000 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 160.000 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=5: Using 1/r dielectric --------------------------------------------------- | Local SIZE OF NONBOND LIST = 7561448 | TOTAL SIZE OF NONBOND LIST = 7561448 NSTEP = 200 TIME(PS) = 160.200 TEMP(K) = 301.13 PRESS = 0.0 Etot = -86042.8431 EKtot = 25084.8312 EPtot = -111127.6743 BOND = 29669.7700 ANGLE = 3810.5623 DIHED = 3114.7737 1-4 NB = 1603.2218 1-4 EEL = 5775.7391 VDWAALS = 60343.1075 EELEC = -215444.8487 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 400 TIME(PS) = 160.400 TEMP(K) = 299.29 PRESS = 0.0 Etot = -85905.1246 EKtot = 24931.1411 EPtot = -110836.2657 BOND = 29798.5005 ANGLE = 3766.6024 DIHED = 3072.6642 1-4 NB = 1605.3303 1-4 EEL = 5884.6821 VDWAALS = 59364.5341 EELEC = -214328.5793 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 600 TIME(PS) = 160.600 TEMP(K) = 303.00 PRESS = 0.0 Etot = -86289.4506 EKtot = 25239.9410 EPtot = -111529.3916 BOND = 29250.5456 ANGLE = 3806.4139 DIHED = 3093.0279 1-4 NB = 1588.7147 1-4 EEL = 5776.9413 VDWAALS = 59135.3562 EELEC = -214180.3912 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 800 TIME(PS) = 160.800 TEMP(K) = 301.11 PRESS = 0.0 Etot = -85163.5058 EKtot = 25082.6829 EPtot = -110246.1886 BOND = 30004.0452 ANGLE = 3770.7764 DIHED = 3074.6878 1-4 NB = 1584.2252 1-4 EEL = 5841.3776 VDWAALS = 60082.1977 EELEC = -214603.4986 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 1000 TIME(PS) = 161.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -86110.1586 EKtot = 25091.1850 EPtot = -111201.3436 BOND = 29588.0829 ANGLE = 3856.5034 DIHED = 3123.3840 1-4 NB = 1584.3077 1-4 EEL = 5799.0209 VDWAALS = 59486.8794 EELEC = -214639.5220 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1200 TIME(PS) = 161.200 TEMP(K) = 301.47 PRESS = 0.0 Etot = -85588.9061 EKtot = 25112.6317 EPtot = -110701.5378 BOND = 29825.7421 ANGLE = 3858.1062 DIHED = 3122.1590 1-4 NB = 1612.4040 1-4 EEL = 5850.9154 VDWAALS = 59857.3380 EELEC = -214828.2024 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1400 TIME(PS) = 161.400 TEMP(K) = 301.54 PRESS = 0.0 Etot = -85638.6510 EKtot = 25118.9030 EPtot = -110757.5540 BOND = 30217.9588 ANGLE = 3801.2346 DIHED = 3097.9208 1-4 NB = 1603.2046 1-4 EEL = 5813.5910 VDWAALS = 59683.2230 EELEC = -214974.6869 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1600 TIME(PS) = 161.600 TEMP(K) = 301.03 PRESS = 0.0 Etot = -85355.4832 EKtot = 25075.8756 EPtot = -110431.3587 BOND = 29606.9723 ANGLE = 3751.0378 DIHED = 3138.7514 1-4 NB = 1616.7263 1-4 EEL = 5820.3967 VDWAALS = 59792.4884 EELEC = -214157.7317 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1800 TIME(PS) = 161.800 TEMP(K) = 300.36 PRESS = 0.0 Etot = -85127.5786 EKtot = 25020.5746 EPtot = -110148.1532 BOND = 29692.7946 ANGLE = 3817.7553 DIHED = 3111.2091 1-4 NB = 1582.9093 1-4 EEL = 5771.2810 VDWAALS = 59425.4607 EELEC = -213549.5632 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 2000 TIME(PS) = 162.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -84548.2518 EKtot = 25178.6690 EPtot = -109726.9208 BOND = 29376.3523 ANGLE = 3764.0592 DIHED = 3100.3364 1-4 NB = 1587.4185 1-4 EEL = 5800.9442 VDWAALS = 58813.8189 EELEC = -212169.8502 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2200 TIME(PS) = 162.200 TEMP(K) = 301.15 PRESS = 0.0 Etot = -85412.7961 EKtot = 25085.8940 EPtot = -110498.6901 BOND = 29714.3371 ANGLE = 3784.0503 DIHED = 3114.1285 1-4 NB = 1597.9678 1-4 EEL = 5814.2878 VDWAALS = 59673.2045 EELEC = -214196.6662 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2400 TIME(PS) = 162.400 TEMP(K) = 300.16 PRESS = 0.0 Etot = -85830.0417 EKtot = 25003.8489 EPtot = -110833.8906 BOND = 29793.1784 ANGLE = 3834.2466 DIHED = 3080.1551 1-4 NB = 1575.2702 1-4 EEL = 5815.3227 VDWAALS = 59837.8985 EELEC = -214769.9621 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2600 TIME(PS) = 162.600 TEMP(K) = 299.72 PRESS = 0.0 Etot = -84588.3257 EKtot = 24967.2402 EPtot = -109555.5659 BOND = 29825.4163 ANGLE = 3793.9365 DIHED = 3118.8694 1-4 NB = 1581.4904 1-4 EEL = 5844.7494 VDWAALS = 59804.3009 EELEC = -213524.3287 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2800 TIME(PS) = 162.800 TEMP(K) = 299.92 PRESS = 0.0 Etot = -85963.3025 EKtot = 24983.3830 EPtot = -110946.6855 BOND = 29819.6512 ANGLE = 3793.9623 DIHED = 3087.1769 1-4 NB = 1592.9991 1-4 EEL = 5850.2935 VDWAALS = 59524.2018 EELEC = -214614.9704 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 3000 TIME(PS) = 163.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -85993.8108 EKtot = 25023.6643 EPtot = -111017.4751 BOND = 29629.7355 ANGLE = 3869.4188 DIHED = 3125.4397 1-4 NB = 1600.6492 1-4 EEL = 5846.3210 VDWAALS = 59069.6049 EELEC = -214158.6441 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3200 TIME(PS) = 163.200 TEMP(K) = 300.50 PRESS = 0.0 Etot = -85088.8811 EKtot = 25032.3885 EPtot = -110121.2696 BOND = 29791.7491 ANGLE = 3805.1720 DIHED = 3055.9685 1-4 NB = 1560.3779 1-4 EEL = 5812.3546 VDWAALS = 59445.4413 EELEC = -213592.3331 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3400 TIME(PS) = 163.400 TEMP(K) = 300.44 PRESS = 0.0 Etot = -85201.2017 EKtot = 25026.6551 EPtot = -110227.8568 BOND = 30239.5987 ANGLE = 3806.2426 DIHED = 3125.4470 1-4 NB = 1559.3114 1-4 EEL = 5783.6837 VDWAALS = 59838.2131 EELEC = -214580.3533 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3600 TIME(PS) = 163.600 TEMP(K) = 300.32 PRESS = 0.0 Etot = -85074.0971 EKtot = 25016.9856 EPtot = -110091.0827 BOND = 29699.4834 ANGLE = 3785.4505 DIHED = 3091.4929 1-4 NB = 1594.9938 1-4 EEL = 5824.5321 VDWAALS = 59471.8191 EELEC = -213558.8545 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3800 TIME(PS) = 163.800 TEMP(K) = 301.37 PRESS = 0.0 Etot = -86016.8939 EKtot = 25104.0848 EPtot = -111120.9787 BOND = 29402.7237 ANGLE = 3792.8158 DIHED = 3062.7294 1-4 NB = 1589.8523 1-4 EEL = 5865.6878 VDWAALS = 59135.2962 EELEC = -213970.0839 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 4000 TIME(PS) = 164.000 TEMP(K) = 299.90 PRESS = 0.0 Etot = -85398.2249 EKtot = 24982.1324 EPtot = -110380.3573 BOND = 29491.0247 ANGLE = 3861.3139 DIHED = 3073.0878 1-4 NB = 1573.5327 1-4 EEL = 5811.2490 VDWAALS = 59538.3398 EELEC = -213728.9052 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4200 TIME(PS) = 164.200 TEMP(K) = 302.13 PRESS = 0.0 Etot = -86183.5858 EKtot = 25167.7218 EPtot = -111351.3076 BOND = 29797.3069 ANGLE = 3759.0788 DIHED = 3089.5802 1-4 NB = 1590.2451 1-4 EEL = 5850.6222 VDWAALS = 59808.0152 EELEC = -215246.1562 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4400 TIME(PS) = 164.400 TEMP(K) = 301.92 PRESS = 0.0 Etot = -85214.3935 EKtot = 25150.5896 EPtot = -110364.9831 BOND = 29731.9148 ANGLE = 3869.4410 DIHED = 3064.4532 1-4 NB = 1596.7512 1-4 EEL = 5893.5501 VDWAALS = 59875.6120 EELEC = -214396.7054 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4600 TIME(PS) = 164.600 TEMP(K) = 301.99 PRESS = 0.0 Etot = -85283.0793 EKtot = 25155.9743 EPtot = -110439.0536 BOND = 29796.2775 ANGLE = 3825.2677 DIHED = 3088.9583 1-4 NB = 1565.6391 1-4 EEL = 5792.7796 VDWAALS = 59576.0969 EELEC = -214084.0727 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4800 TIME(PS) = 164.800 TEMP(K) = 301.05 PRESS = 0.0 Etot = -85925.3339 EKtot = 25077.7711 EPtot = -111003.1050 BOND = 29600.8031 ANGLE = 3762.9517 DIHED = 3094.6029 1-4 NB = 1565.4961 1-4 EEL = 5801.4355 VDWAALS = 58971.2237 EELEC = -213799.6179 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 5000 TIME(PS) = 165.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -85727.8821 EKtot = 25079.9996 EPtot = -110807.8817 BOND = 29814.3604 ANGLE = 3791.4589 DIHED = 3075.7458 1-4 NB = 1569.0338 1-4 EEL = 5816.2370 VDWAALS = 59706.8774 EELEC = -214581.5951 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5200 TIME(PS) = 165.200 TEMP(K) = 301.73 PRESS = 0.0 Etot = -85145.7493 EKtot = 25134.5346 EPtot = -110280.2839 BOND = 29737.2760 ANGLE = 3751.0063 DIHED = 3129.5223 1-4 NB = 1580.1664 1-4 EEL = 5821.8850 VDWAALS = 59976.6254 EELEC = -214276.7654 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5400 TIME(PS) = 165.400 TEMP(K) = 300.85 PRESS = 0.0 Etot = -86232.5687 EKtot = 25060.9444 EPtot = -111293.5131 BOND = 30126.2806 ANGLE = 3738.1035 DIHED = 3125.9900 1-4 NB = 1595.6223 1-4 EEL = 5798.7814 VDWAALS = 59913.2227 EELEC = -215591.5137 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5600 TIME(PS) = 165.600 TEMP(K) = 301.62 PRESS = 0.0 Etot = -86297.1351 EKtot = 25125.1770 EPtot = -111422.3121 BOND = 29973.5033 ANGLE = 3852.6160 DIHED = 3104.0719 1-4 NB = 1591.3196 1-4 EEL = 5855.0555 VDWAALS = 59352.0665 EELEC = -215150.9449 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5800 TIME(PS) = 165.800 TEMP(K) = 302.99 PRESS = 0.0 Etot = -86373.8279 EKtot = 25239.2587 EPtot = -111613.0866 BOND = 29675.4249 ANGLE = 3892.3654 DIHED = 3099.5913 1-4 NB = 1594.4572 1-4 EEL = 5859.6590 VDWAALS = 59844.8365 EELEC = -215579.4209 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 6000 TIME(PS) = 166.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -85411.8482 EKtot = 25222.4065 EPtot = -110634.2546 BOND = 29893.8570 ANGLE = 3862.8077 DIHED = 3118.5411 1-4 NB = 1583.0953 1-4 EEL = 5800.7503 VDWAALS = 59863.9435 EELEC = -214757.2495 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6200 TIME(PS) = 166.200 TEMP(K) = 302.00 PRESS = 0.0 Etot = -86382.6259 EKtot = 25157.2546 EPtot = -111539.8805 BOND = 29877.6362 ANGLE = 3841.8658 DIHED = 3078.2170 1-4 NB = 1564.4417 1-4 EEL = 5827.8699 VDWAALS = 60122.8597 EELEC = -215852.7707 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6400 TIME(PS) = 166.400 TEMP(K) = 304.18 PRESS = 0.0 Etot = -85746.7281 EKtot = 25338.6218 EPtot = -111085.3499 BOND = 29856.1469 ANGLE = 3893.0368 DIHED = 3076.9166 1-4 NB = 1584.9351 1-4 EEL = 5778.4916 VDWAALS = 59955.1995 EELEC = -215230.0766 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6600 TIME(PS) = 166.600 TEMP(K) = 301.93 PRESS = 0.0 Etot = -85408.2917 EKtot = 25151.2020 EPtot = -110559.4937 BOND = 30057.5921 ANGLE = 3915.5003 DIHED = 3106.0237 1-4 NB = 1587.7149 1-4 EEL = 5839.7174 VDWAALS = 59618.7147 EELEC = -214684.7567 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6800 TIME(PS) = 166.800 TEMP(K) = 301.36 PRESS = 0.0 Etot = -86194.8298 EKtot = 25103.2332 EPtot = -111298.0630 BOND = 30043.7589 ANGLE = 3824.8698 DIHED = 3062.2237 1-4 NB = 1608.6415 1-4 EEL = 5799.6862 VDWAALS = 59660.5027 EELEC = -215297.7458 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 7000 TIME(PS) = 167.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -86511.7026 EKtot = 25147.6124 EPtot = -111659.3150 BOND = 29932.2573 ANGLE = 3864.4425 DIHED = 3095.2792 1-4 NB = 1604.8935 1-4 EEL = 5838.6263 VDWAALS = 60004.9555 EELEC = -215999.7693 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7200 TIME(PS) = 167.200 TEMP(K) = 303.25 PRESS = 0.0 Etot = -85866.6238 EKtot = 25261.2340 EPtot = -111127.8578 BOND = 30080.0549 ANGLE = 3779.9384 DIHED = 3047.6921 1-4 NB = 1591.4641 1-4 EEL = 5812.1149 VDWAALS = 59889.2093 EELEC = -215328.3315 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7400 TIME(PS) = 167.400 TEMP(K) = 299.64 PRESS = 0.0 Etot = -85172.5864 EKtot = 24960.1035 EPtot = -110132.6899 BOND = 29744.6391 ANGLE = 3871.4958 DIHED = 3051.3631 1-4 NB = 1563.3060 1-4 EEL = 5796.0158 VDWAALS = 59689.1855 EELEC = -213848.6951 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7600 TIME(PS) = 167.600 TEMP(K) = 301.17 PRESS = 0.0 Etot = -84884.8737 EKtot = 25087.8311 EPtot = -109972.7047 BOND = 30144.6773 ANGLE = 3831.9978 DIHED = 3098.8509 1-4 NB = 1562.1285 1-4 EEL = 5843.0987 VDWAALS = 59604.2437 EELEC = -214057.7015 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7800 TIME(PS) = 167.800 TEMP(K) = 302.65 PRESS = 0.0 Etot = -85420.7173 EKtot = 25211.4711 EPtot = -110632.1884 BOND = 29936.4947 ANGLE = 3822.4934 DIHED = 3095.3182 1-4 NB = 1624.8899 1-4 EEL = 5808.8728 VDWAALS = 60170.5062 EELEC = -215090.7635 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 8000 TIME(PS) = 168.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -86053.4569 EKtot = 25079.3255 EPtot = -111132.7824 BOND = 29906.0387 ANGLE = 3765.6830 DIHED = 3071.8726 1-4 NB = 1589.6179 1-4 EEL = 5813.5844 VDWAALS = 60415.8288 EELEC = -215695.4079 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8200 TIME(PS) = 168.200 TEMP(K) = 301.79 PRESS = 0.0 Etot = -85914.8336 EKtot = 25139.2606 EPtot = -111054.0943 BOND = 29420.6511 ANGLE = 3747.5910 DIHED = 3111.7388 1-4 NB = 1615.0556 1-4 EEL = 5826.6223 VDWAALS = 59589.7107 EELEC = -214365.4638 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8400 TIME(PS) = 168.400 TEMP(K) = 302.38 PRESS = 0.0 Etot = -85260.1155 EKtot = 25188.2829 EPtot = -110448.3984 BOND = 30094.3447 ANGLE = 3863.9928 DIHED = 3096.8930 1-4 NB = 1582.2787 1-4 EEL = 5818.6113 VDWAALS = 59811.6408 EELEC = -214716.1597 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8600 TIME(PS) = 168.600 TEMP(K) = 300.39 PRESS = 0.0 Etot = -85628.8919 EKtot = 25023.0382 EPtot = -110651.9301 BOND = 29882.7719 ANGLE = 3793.5728 DIHED = 3062.8347 1-4 NB = 1611.7325 1-4 EEL = 5832.2158 VDWAALS = 59906.5206 EELEC = -214741.5783 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8800 TIME(PS) = 168.800 TEMP(K) = 300.54 PRESS = 0.0 Etot = -86131.2641 EKtot = 25035.0038 EPtot = -111166.2679 BOND = 29763.8917 ANGLE = 3850.8071 DIHED = 3079.8989 1-4 NB = 1554.4950 1-4 EEL = 5806.8602 VDWAALS = 59637.6530 EELEC = -214859.8739 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 9000 TIME(PS) = 169.000 TEMP(K) = 299.56 PRESS = 0.0 Etot = -85371.1995 EKtot = 24954.0717 EPtot = -110325.2712 BOND = 29693.7063 ANGLE = 3864.9024 DIHED = 3044.9443 1-4 NB = 1582.6142 1-4 EEL = 5781.9619 VDWAALS = 59391.4129 EELEC = -213684.8134 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9200 TIME(PS) = 169.200 TEMP(K) = 300.50 PRESS = 0.0 Etot = -85433.5168 EKtot = 25031.7061 EPtot = -110465.2230 BOND = 29382.8625 ANGLE = 3804.8962 DIHED = 3102.0841 1-4 NB = 1577.1100 1-4 EEL = 5807.2193 VDWAALS = 59189.8332 EELEC = -213329.2283 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9400 TIME(PS) = 169.400 TEMP(K) = 300.13 PRESS = 0.0 Etot = -85614.8110 EKtot = 25001.0850 EPtot = -110615.8959 BOND = 29984.4115 ANGLE = 3873.6070 DIHED = 3092.5017 1-4 NB = 1596.9989 1-4 EEL = 5798.8957 VDWAALS = 59103.9360 EELEC = -214066.2468 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9600 TIME(PS) = 169.600 TEMP(K) = 300.11 PRESS = 0.0 Etot = -86712.4016 EKtot = 24999.2277 EPtot = -111711.6293 BOND = 29921.2175 ANGLE = 3846.3250 DIHED = 3094.0005 1-4 NB = 1575.5319 1-4 EEL = 5789.8607 VDWAALS = 60053.2574 EELEC = -215991.8223 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9800 TIME(PS) = 169.800 TEMP(K) = 300.06 PRESS = 0.0 Etot = -85963.2748 EKtot = 24994.9696 EPtot = -110958.2444 BOND = 29911.5210 ANGLE = 3823.6320 DIHED = 3102.0062 1-4 NB = 1598.8501 1-4 EEL = 5884.3577 VDWAALS = 60223.3207 EELEC = -215501.9322 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 10000 TIME(PS) = 170.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -86424.6383 EKtot = 25058.8500 EPtot = -111483.4883 BOND = 29805.9785 ANGLE = 3817.7663 DIHED = 3097.0335 1-4 NB = 1577.2623 1-4 EEL = 5855.9663 VDWAALS = 59412.5098 EELEC = -215050.0050 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10200 TIME(PS) = 170.200 TEMP(K) = 301.72 PRESS = 0.0 Etot = -85240.1312 EKtot = 25133.2735 EPtot = -110373.4048 BOND = 29565.2362 ANGLE = 3780.1850 DIHED = 3100.9784 1-4 NB = 1608.8481 1-4 EEL = 5827.2713 VDWAALS = 59764.5209 EELEC = -214020.4446 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10400 TIME(PS) = 170.400 TEMP(K) = 301.14 PRESS = 0.0 Etot = -85192.0425 EKtot = 25085.1473 EPtot = -110277.1898 BOND = 29898.1118 ANGLE = 3821.1853 DIHED = 3105.4082 1-4 NB = 1574.8265 1-4 EEL = 5808.9725 VDWAALS = 60170.1631 EELEC = -214655.8572 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10600 TIME(PS) = 170.600 TEMP(K) = 301.54 PRESS = 0.0 Etot = -85636.3482 EKtot = 25118.9504 EPtot = -110755.2986 BOND = 30043.0599 ANGLE = 3827.2464 DIHED = 3062.3066 1-4 NB = 1582.1696 1-4 EEL = 5792.2120 VDWAALS = 60281.0334 EELEC = -215343.3265 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10800 TIME(PS) = 170.800 TEMP(K) = 300.03 PRESS = 0.0 Etot = -85409.1777 EKtot = 24992.7301 EPtot = -110401.9079 BOND = 29657.2603 ANGLE = 3869.6945 DIHED = 3131.8662 1-4 NB = 1603.2317 1-4 EEL = 5862.3395 VDWAALS = 60089.6184 EELEC = -214615.9185 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 11000 TIME(PS) = 171.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -85327.7688 EKtot = 25170.8523 EPtot = -110498.6211 BOND = 29688.5032 ANGLE = 3803.2079 DIHED = 3082.1036 1-4 NB = 1614.2491 1-4 EEL = 5861.7611 VDWAALS = 59405.1187 EELEC = -213953.5648 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11200 TIME(PS) = 171.200 TEMP(K) = 301.31 PRESS = 0.0 Etot = -86005.6015 EKtot = 25099.1057 EPtot = -111104.7072 BOND = 29933.8733 ANGLE = 3706.5243 DIHED = 3053.0863 1-4 NB = 1600.0252 1-4 EEL = 5820.9700 VDWAALS = 59273.5079 EELEC = -214492.6941 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11400 TIME(PS) = 171.400 TEMP(K) = 300.76 PRESS = 0.0 Etot = -86302.7984 EKtot = 25054.0232 EPtot = -111356.8216 BOND = 29656.5575 ANGLE = 3862.0409 DIHED = 3040.9930 1-4 NB = 1562.5050 1-4 EEL = 5790.7408 VDWAALS = 59339.3859 EELEC = -214609.0447 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11600 TIME(PS) = 171.600 TEMP(K) = 300.42 PRESS = 0.0 Etot = -85694.7329 EKtot = 25025.2745 EPtot = -110720.0074 BOND = 30172.2272 ANGLE = 3780.9465 DIHED = 3066.2495 1-4 NB = 1595.4532 1-4 EEL = 5842.1213 VDWAALS = 59683.3047 EELEC = -214860.3098 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11800 TIME(PS) = 171.800 TEMP(K) = 301.72 PRESS = 0.0 Etot = -84580.6685 EKtot = 25133.8558 EPtot = -109714.5243 BOND = 30084.1723 ANGLE = 3858.7208 DIHED = 3103.7001 1-4 NB = 1586.9185 1-4 EEL = 5862.4170 VDWAALS = 60244.3458 EELEC = -214454.7987 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 12000 TIME(PS) = 172.000 TEMP(K) = 300.15 PRESS = 0.0 Etot = -85610.7725 EKtot = 25002.6916 EPtot = -110613.4641 BOND = 29919.9534 ANGLE = 3885.3072 DIHED = 3074.9141 1-4 NB = 1609.2949 1-4 EEL = 5840.1014 VDWAALS = 59703.7071 EELEC = -214646.7422 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12200 TIME(PS) = 172.200 TEMP(K) = 300.46 PRESS = 0.0 Etot = -86952.5577 EKtot = 25028.7630 EPtot = -111981.3207 BOND = 29686.6258 ANGLE = 3814.0480 DIHED = 3067.5320 1-4 NB = 1588.4313 1-4 EEL = 5838.4367 VDWAALS = 59783.6935 EELEC = -215760.0879 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12400 TIME(PS) = 172.400 TEMP(K) = 301.80 PRESS = 0.0 Etot = -86921.9075 EKtot = 25140.6732 EPtot = -112062.5807 BOND = 29498.2966 ANGLE = 3786.5054 DIHED = 3120.3933 1-4 NB = 1569.3163 1-4 EEL = 5812.9571 VDWAALS = 59669.9480 EELEC = -215519.9974 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12600 TIME(PS) = 172.600 TEMP(K) = 300.91 PRESS = 0.0 Etot = -85819.9636 EKtot = 25066.5336 EPtot = -110886.4972 BOND = 29651.4459 ANGLE = 3806.0641 DIHED = 3111.2299 1-4 NB = 1606.0185 1-4 EEL = 5764.4970 VDWAALS = 60179.2398 EELEC = -215004.9923 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12800 TIME(PS) = 172.800 TEMP(K) = 300.87 PRESS = 0.0 Etot = -86144.4132 EKtot = 25062.8434 EPtot = -111207.2566 BOND = 30053.8240 ANGLE = 3793.8147 DIHED = 3098.1567 1-4 NB = 1575.8423 1-4 EEL = 5830.0463 VDWAALS = 59722.9759 EELEC = -215281.9165 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 13000 TIME(PS) = 173.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -84703.7768 EKtot = 25074.6997 EPtot = -109778.4764 BOND = 29838.3560 ANGLE = 3830.0995 DIHED = 3088.7892 1-4 NB = 1592.6126 1-4 EEL = 5817.5564 VDWAALS = 59296.1944 EELEC = -213242.0844 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13200 TIME(PS) = 173.200 TEMP(K) = 301.96 PRESS = 0.0 Etot = -86081.9999 EKtot = 25153.5883 EPtot = -111235.5882 BOND = 29663.8526 ANGLE = 3863.8615 DIHED = 3095.4435 1-4 NB = 1589.8045 1-4 EEL = 5805.1938 VDWAALS = 59926.0100 EELEC = -215179.7542 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13400 TIME(PS) = 173.400 TEMP(K) = 299.83 PRESS = 0.0 Etot = -85572.2546 EKtot = 24976.5083 EPtot = -110548.7629 BOND = 30214.1649 ANGLE = 3846.1300 DIHED = 3119.6827 1-4 NB = 1607.8965 1-4 EEL = 5760.3286 VDWAALS = 59727.7477 EELEC = -214824.7135 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13600 TIME(PS) = 173.600 TEMP(K) = 300.29 PRESS = 0.0 Etot = -86382.1227 EKtot = 25014.2701 EPtot = -111396.3928 BOND = 30019.2855 ANGLE = 3772.2487 DIHED = 3121.9831 1-4 NB = 1555.6303 1-4 EEL = 5780.4447 VDWAALS = 59811.8639 EELEC = -215457.8491 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13800 TIME(PS) = 173.800 TEMP(K) = 299.96 PRESS = 0.0 Etot = -85650.5973 EKtot = 24986.8169 EPtot = -110637.4142 BOND = 29505.0006 ANGLE = 3863.4500 DIHED = 3094.7798 1-4 NB = 1579.9753 1-4 EEL = 5835.7976 VDWAALS = 59097.5248 EELEC = -213613.9422 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 14000 TIME(PS) = 174.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -86364.6785 EKtot = 25056.4678 EPtot = -111421.1464 BOND = 29842.5043 ANGLE = 3746.2703 DIHED = 3084.9323 1-4 NB = 1578.8557 1-4 EEL = 5871.6582 VDWAALS = 59124.8966 EELEC = -214670.2638 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14200 TIME(PS) = 174.200 TEMP(K) = 299.56 PRESS = 0.0 Etot = -84809.7302 EKtot = 24953.9748 EPtot = -109763.7051 BOND = 29643.4249 ANGLE = 3805.4652 DIHED = 3137.4456 1-4 NB = 1616.9934 1-4 EEL = 5815.6577 VDWAALS = 59961.5987 EELEC = -213744.2905 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14400 TIME(PS) = 174.400 TEMP(K) = 301.81 PRESS = 0.0 Etot = -85421.1879 EKtot = 25141.4310 EPtot = -110562.6189 BOND = 29861.3168 ANGLE = 3787.0204 DIHED = 3073.4811 1-4 NB = 1594.9261 1-4 EEL = 5831.1987 VDWAALS = 59363.1921 EELEC = -214073.7542 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14600 TIME(PS) = 174.600 TEMP(K) = 301.59 PRESS = 0.0 Etot = -85497.1264 EKtot = 25122.9180 EPtot = -110620.0444 BOND = 29981.6824 ANGLE = 3767.5635 DIHED = 3063.5373 1-4 NB = 1578.7203 1-4 EEL = 5813.5512 VDWAALS = 60185.4787 EELEC = -215010.5778 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14800 TIME(PS) = 174.800 TEMP(K) = 301.10 PRESS = 0.0 Etot = -86181.7691 EKtot = 25082.3026 EPtot = -111264.0717 BOND = 29718.7874 ANGLE = 3741.5958 DIHED = 3106.3847 1-4 NB = 1585.2335 1-4 EEL = 5807.2731 VDWAALS = 59522.0095 EELEC = -214745.3556 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 15000 TIME(PS) = 175.000 TEMP(K) = 298.54 PRESS = 0.0 Etot = -85560.3600 EKtot = 24868.7550 EPtot = -110429.1150 BOND = 29730.1503 ANGLE = 3862.1763 DIHED = 3123.2483 1-4 NB = 1602.9249 1-4 EEL = 5803.7860 VDWAALS = 59761.5019 EELEC = -214312.9028 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15200 TIME(PS) = 175.200 TEMP(K) = 301.08 PRESS = 0.0 Etot = -85880.9208 EKtot = 25080.4972 EPtot = -110961.4180 BOND = 29824.9501 ANGLE = 3798.7739 DIHED = 3099.1051 1-4 NB = 1593.0104 1-4 EEL = 5787.6908 VDWAALS = 59425.3777 EELEC = -214490.3261 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15400 TIME(PS) = 175.400 TEMP(K) = 301.25 PRESS = 0.0 Etot = -85442.7824 EKtot = 25094.4164 EPtot = -110537.1988 BOND = 29565.5557 ANGLE = 3705.7583 DIHED = 3102.6892 1-4 NB = 1620.7643 1-4 EEL = 5842.1987 VDWAALS = 59914.8853 EELEC = -214289.0504 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15600 TIME(PS) = 175.600 TEMP(K) = 300.88 PRESS = 0.0 Etot = -85643.0127 EKtot = 25063.7432 EPtot = -110706.7559 BOND = 29871.5000 ANGLE = 3838.8186 DIHED = 3080.2404 1-4 NB = 1573.3265 1-4 EEL = 5829.7567 VDWAALS = 59828.1178 EELEC = -214728.5160 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15800 TIME(PS) = 175.800 TEMP(K) = 300.56 PRESS = 0.0 Etot = -85496.3616 EKtot = 25037.3852 EPtot = -110533.7467 BOND = 29402.5737 ANGLE = 3758.4142 DIHED = 3148.8557 1-4 NB = 1583.5394 1-4 EEL = 5848.1929 VDWAALS = 59354.8501 EELEC = -213630.1728 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 16000 TIME(PS) = 176.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -85845.1796 EKtot = 25094.9757 EPtot = -110940.1553 BOND = 29789.7902 ANGLE = 3754.0195 DIHED = 3112.5675 1-4 NB = 1575.7285 1-4 EEL = 5838.7394 VDWAALS = 59699.7151 EELEC = -214710.7155 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16200 TIME(PS) = 176.200 TEMP(K) = 300.81 PRESS = 0.0 Etot = -85102.7603 EKtot = 25057.8363 EPtot = -110160.5966 BOND = 29554.3260 ANGLE = 3748.8319 DIHED = 3131.8022 1-4 NB = 1571.9711 1-4 EEL = 5850.6742 VDWAALS = 59926.1016 EELEC = -213944.3037 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16400 TIME(PS) = 176.400 TEMP(K) = 298.47 PRESS = 0.0 Etot = -85917.1038 EKtot = 24862.6701 EPtot = -110779.7739 BOND = 29719.2407 ANGLE = 3828.6469 DIHED = 3111.0296 1-4 NB = 1568.1537 1-4 EEL = 5756.0346 VDWAALS = 59645.1287 EELEC = -214408.0080 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16600 TIME(PS) = 176.600 TEMP(K) = 301.25 PRESS = 0.0 Etot = -85460.3047 EKtot = 25094.5022 EPtot = -110554.8070 BOND = 30083.0286 ANGLE = 3846.1835 DIHED = 3094.4117 1-4 NB = 1574.2769 1-4 EEL = 5772.0088 VDWAALS = 58823.5773 EELEC = -213748.2939 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16800 TIME(PS) = 176.800 TEMP(K) = 300.36 PRESS = 0.0 Etot = -85906.2994 EKtot = 25020.5181 EPtot = -110926.8175 BOND = 30052.5200 ANGLE = 3773.0710 DIHED = 3100.0980 1-4 NB = 1594.0464 1-4 EEL = 5791.8405 VDWAALS = 59924.8274 EELEC = -215163.2209 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 17000 TIME(PS) = 177.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -86897.5858 EKtot = 25186.1378 EPtot = -112083.7237 BOND = 29973.8998 ANGLE = 3797.2510 DIHED = 3082.5289 1-4 NB = 1579.0636 1-4 EEL = 5833.6104 VDWAALS = 59464.3993 EELEC = -215814.4768 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17200 TIME(PS) = 177.200 TEMP(K) = 299.88 PRESS = 0.0 Etot = -86233.8488 EKtot = 24980.4469 EPtot = -111214.2957 BOND = 30148.9712 ANGLE = 3821.3477 DIHED = 3107.4999 1-4 NB = 1583.9994 1-4 EEL = 5806.8506 VDWAALS = 59494.4896 EELEC = -215177.4541 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17400 TIME(PS) = 177.400 TEMP(K) = 300.46 PRESS = 0.0 Etot = -85903.5518 EKtot = 25028.5798 EPtot = -110932.1315 BOND = 29909.5150 ANGLE = 3832.4268 DIHED = 3119.5169 1-4 NB = 1599.1140 1-4 EEL = 5821.7935 VDWAALS = 59956.9455 EELEC = -215171.4432 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17600 TIME(PS) = 177.600 TEMP(K) = 300.32 PRESS = 0.0 Etot = -86247.3721 EKtot = 25016.8756 EPtot = -111264.2477 BOND = 29814.2923 ANGLE = 3836.6376 DIHED = 3097.5812 1-4 NB = 1581.7499 1-4 EEL = 5812.2384 VDWAALS = 59963.8623 EELEC = -215370.6094 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17800 TIME(PS) = 177.800 TEMP(K) = 299.97 PRESS = 0.0 Etot = -85828.9152 EKtot = 24988.1198 EPtot = -110817.0350 BOND = 29683.8073 ANGLE = 3832.3989 DIHED = 3105.9558 1-4 NB = 1591.0526 1-4 EEL = 5838.5508 VDWAALS = 59884.0727 EELEC = -214752.8731 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 18000 TIME(PS) = 178.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -85513.4008 EKtot = 25082.4460 EPtot = -110595.8468 BOND = 29854.8588 ANGLE = 3812.4098 DIHED = 3132.0323 1-4 NB = 1604.0564 1-4 EEL = 5838.9664 VDWAALS = 59997.2035 EELEC = -214835.3740 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18200 TIME(PS) = 178.200 TEMP(K) = 302.41 PRESS = 0.0 Etot = -85805.9998 EKtot = 25191.1865 EPtot = -110997.1863 BOND = 29875.1457 ANGLE = 3856.9272 DIHED = 3097.5194 1-4 NB = 1574.6373 1-4 EEL = 5868.9931 VDWAALS = 58971.1605 EELEC = -214241.5695 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18400 TIME(PS) = 178.400 TEMP(K) = 302.50 PRESS = 0.0 Etot = -85451.6990 EKtot = 25198.9863 EPtot = -110650.6853 BOND = 29974.2696 ANGLE = 3836.5468 DIHED = 3071.1724 1-4 NB = 1594.3362 1-4 EEL = 5784.0640 VDWAALS = 59801.1377 EELEC = -214712.2120 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18600 TIME(PS) = 178.600 TEMP(K) = 301.45 PRESS = 0.0 Etot = -86299.0611 EKtot = 25111.1504 EPtot = -111410.2114 BOND = 29278.2132 ANGLE = 3788.6890 DIHED = 3108.3069 1-4 NB = 1568.0058 1-4 EEL = 5830.6662 VDWAALS = 59383.0352 EELEC = -214367.1279 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18800 TIME(PS) = 178.800 TEMP(K) = 300.45 PRESS = 0.0 Etot = -85713.5526 EKtot = 25028.1125 EPtot = -110741.6650 BOND = 30006.9479 ANGLE = 3810.0789 DIHED = 3089.2082 1-4 NB = 1603.9288 1-4 EEL = 5836.0216 VDWAALS = 59721.5891 EELEC = -214809.4396 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 19000 TIME(PS) = 179.000 TEMP(K) = 297.85 PRESS = 0.0 Etot = -85616.2834 EKtot = 24810.8238 EPtot = -110427.1072 BOND = 30117.4767 ANGLE = 3792.1990 DIHED = 3125.3648 1-4 NB = 1585.7653 1-4 EEL = 5822.1264 VDWAALS = 59793.5213 EELEC = -214663.5606 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19200 TIME(PS) = 179.200 TEMP(K) = 299.94 PRESS = 0.0 Etot = -86301.8362 EKtot = 24985.1510 EPtot = -111286.9872 BOND = 30109.5685 ANGLE = 3824.1492 DIHED = 3067.0310 1-4 NB = 1588.2150 1-4 EEL = 5809.9116 VDWAALS = 59886.6365 EELEC = -215572.4989 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19400 TIME(PS) = 179.400 TEMP(K) = 300.09 PRESS = 0.0 Etot = -85344.9682 EKtot = 24997.9730 EPtot = -110342.9413 BOND = 29512.0860 ANGLE = 3859.2710 DIHED = 3097.1081 1-4 NB = 1601.8790 1-4 EEL = 5852.1290 VDWAALS = 59689.7855 EELEC = -213955.1998 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19600 TIME(PS) = 179.600 TEMP(K) = 301.84 PRESS = 0.0 Etot = -86134.4391 EKtot = 25143.2782 EPtot = -111277.7174 BOND = 29822.3976 ANGLE = 3743.1323 DIHED = 3128.8363 1-4 NB = 1566.4833 1-4 EEL = 5810.8790 VDWAALS = 60093.7702 EELEC = -215443.2161 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19800 TIME(PS) = 179.800 TEMP(K) = 302.34 PRESS = 0.0 Etot = -86410.7463 EKtot = 25184.9589 EPtot = -111595.7052 BOND = 29917.8661 ANGLE = 3768.6946 DIHED = 3062.8103 1-4 NB = 1637.9012 1-4 EEL = 5818.5131 VDWAALS = 59808.1492 EELEC = -215609.6398 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 20000 TIME(PS) = 180.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -84980.3104 EKtot = 25039.1337 EPtot = -110019.4441 BOND = 29975.6280 ANGLE = 3854.4891 DIHED = 3089.9767 1-4 NB = 1577.8527 1-4 EEL = 5801.3584 VDWAALS = 59762.2751 EELEC = -214081.0242 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20200 TIME(PS) = 180.200 TEMP(K) = 301.39 PRESS = 0.0 Etot = -85787.2437 EKtot = 25106.4432 EPtot = -110893.6869 BOND = 29927.7462 ANGLE = 3771.0594 DIHED = 3101.8817 1-4 NB = 1578.7383 1-4 EEL = 5802.2653 VDWAALS = 59419.5818 EELEC = -214494.9596 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20400 TIME(PS) = 180.400 TEMP(K) = 301.11 PRESS = 0.0 Etot = -85896.9510 EKtot = 25082.9016 EPtot = -110979.8526 BOND = 29858.2395 ANGLE = 3840.3140 DIHED = 3019.9307 1-4 NB = 1599.0541 1-4 EEL = 5815.2070 VDWAALS = 59143.7535 EELEC = -214256.3514 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20600 TIME(PS) = 180.600 TEMP(K) = 299.86 PRESS = 0.0 Etot = -85916.9539 EKtot = 24978.2921 EPtot = -110895.2460 BOND = 29810.3451 ANGLE = 3781.4799 DIHED = 3061.7582 1-4 NB = 1581.1842 1-4 EEL = 5788.0108 VDWAALS = 59498.8628 EELEC = -214416.8869 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20800 TIME(PS) = 180.800 TEMP(K) = 302.40 PRESS = 0.0 Etot = -85755.7692 EKtot = 25190.6309 EPtot = -110946.4001 BOND = 29764.4157 ANGLE = 3812.6474 DIHED = 3071.7743 1-4 NB = 1553.1240 1-4 EEL = 5774.2471 VDWAALS = 59680.7050 EELEC = -214603.3136 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 21000 TIME(PS) = 181.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -85691.4853 EKtot = 25094.2523 EPtot = -110785.7377 BOND = 30209.7252 ANGLE = 3810.9493 DIHED = 3078.4188 1-4 NB = 1600.8418 1-4 EEL = 5814.9142 VDWAALS = 59861.4883 EELEC = -215162.0752 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21200 TIME(PS) = 181.200 TEMP(K) = 299.73 PRESS = 0.0 Etot = -85015.2381 EKtot = 24968.0864 EPtot = -109983.3245 BOND = 30415.5649 ANGLE = 3819.4756 DIHED = 3039.5261 1-4 NB = 1615.0444 1-4 EEL = 5790.8745 VDWAALS = 59749.4482 EELEC = -214413.2582 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21400 TIME(PS) = 181.400 TEMP(K) = 302.85 PRESS = 0.0 Etot = -86180.1812 EKtot = 25227.8263 EPtot = -111408.0075 BOND = 29985.3924 ANGLE = 3761.7846 DIHED = 3091.0229 1-4 NB = 1591.6789 1-4 EEL = 5850.8107 VDWAALS = 60094.5757 EELEC = -215783.2727 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21600 TIME(PS) = 181.600 TEMP(K) = 300.09 PRESS = 0.0 Etot = -85336.8859 EKtot = 24997.6121 EPtot = -110334.4981 BOND = 29958.2603 ANGLE = 3784.3624 DIHED = 3081.7110 1-4 NB = 1599.5194 1-4 EEL = 5825.8637 VDWAALS = 60073.4462 EELEC = -214657.6610 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21800 TIME(PS) = 181.800 TEMP(K) = 303.79 PRESS = 0.0 Etot = -85192.8307 EKtot = 25306.2126 EPtot = -110499.0432 BOND = 30019.6338 ANGLE = 3799.1487 DIHED = 3059.6536 1-4 NB = 1600.1367 1-4 EEL = 5821.5833 VDWAALS = 60037.2875 EELEC = -214836.4869 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 22000 TIME(PS) = 182.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -85406.7649 EKtot = 25158.3991 EPtot = -110565.1640 BOND = 29679.8455 ANGLE = 3825.0792 DIHED = 3042.4506 1-4 NB = 1603.9116 1-4 EEL = 5828.2336 VDWAALS = 59741.1170 EELEC = -214285.8015 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22200 TIME(PS) = 182.200 TEMP(K) = 300.31 PRESS = 0.0 Etot = -86417.3576 EKtot = 25016.2751 EPtot = -111433.6328 BOND = 29862.2603 ANGLE = 3770.2608 DIHED = 3109.8100 1-4 NB = 1615.9243 1-4 EEL = 5807.0256 VDWAALS = 59525.6557 EELEC = -215124.5695 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22400 TIME(PS) = 182.400 TEMP(K) = 302.27 PRESS = 0.0 Etot = -85484.7161 EKtot = 25179.7428 EPtot = -110664.4589 BOND = 30049.2890 ANGLE = 3795.9102 DIHED = 3053.3921 1-4 NB = 1569.1399 1-4 EEL = 5793.3572 VDWAALS = 59305.6197 EELEC = -214231.1668 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22600 TIME(PS) = 182.600 TEMP(K) = 302.06 PRESS = 0.0 Etot = -86650.3770 EKtot = 25161.6818 EPtot = -111812.0587 BOND = 29917.8602 ANGLE = 3789.8447 DIHED = 3069.9308 1-4 NB = 1601.3965 1-4 EEL = 5797.7698 VDWAALS = 59701.3487 EELEC = -215690.2095 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22800 TIME(PS) = 182.800 TEMP(K) = 303.63 PRESS = 0.0 Etot = -85810.0283 EKtot = 25292.5081 EPtot = -111102.5364 BOND = 29720.2108 ANGLE = 3689.5225 DIHED = 3120.0024 1-4 NB = 1595.8272 1-4 EEL = 5842.7653 VDWAALS = 59294.6044 EELEC = -214365.4690 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 23000 TIME(PS) = 183.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -85413.4560 EKtot = 25100.4511 EPtot = -110513.9070 BOND = 30135.2499 ANGLE = 3715.5714 DIHED = 3078.2954 1-4 NB = 1576.6910 1-4 EEL = 5824.1864 VDWAALS = 59971.1093 EELEC = -214815.0104 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 23200 TIME(PS) = 183.200 TEMP(K) = 300.51 PRESS = 0.0 Etot = -86139.9649 EKtot = 25032.8520 EPtot = -111172.8168 BOND = 29741.6747 ANGLE = 3856.2967 DIHED = 3111.8135 1-4 NB = 1601.6430 1-4 EEL = 5835.3561 VDWAALS = 60081.0007 EELEC = -215400.6015 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 23400 TIME(PS) = 183.400 TEMP(K) = 301.35 PRESS = 0.0 Etot = -85602.7039 EKtot = 25103.0941 EPtot = -110705.7980 BOND = 29990.6696 ANGLE = 3819.1859 DIHED = 3054.8112 1-4 NB = 1625.8146 1-4 EEL = 5864.6010 VDWAALS = 60220.5948 EELEC = -215281.4752 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 23600 TIME(PS) = 183.600 TEMP(K) = 301.96 PRESS = 0.0 Etot = -84568.7092 EKtot = 25153.8797 EPtot = -109722.5889 BOND = 29845.5244 ANGLE = 3709.6982 DIHED = 3047.6300 1-4 NB = 1580.4757 1-4 EEL = 5828.5922 VDWAALS = 59442.4066 EELEC = -213176.9160 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 23800 TIME(PS) = 183.800 TEMP(K) = 303.31 PRESS = 0.0 Etot = -85755.8420 EKtot = 25265.8823 EPtot = -111021.7243 BOND = 29956.6762 ANGLE = 3796.3721 DIHED = 3070.0433 1-4 NB = 1589.4923 1-4 EEL = 5801.3179 VDWAALS = 59533.1961 EELEC = -214768.8223 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 24000 TIME(PS) = 184.000 TEMP(K) = 299.32 PRESS = 0.0 Etot = -86111.9974 EKtot = 24933.6359 EPtot = -111045.6332 BOND = 29834.0861 ANGLE = 3860.3273 DIHED = 3090.0743 1-4 NB = 1573.5651 1-4 EEL = 5829.5803 VDWAALS = 59931.5106 EELEC = -215164.7770 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 24200 TIME(PS) = 184.200 TEMP(K) = 299.98 PRESS = 0.0 Etot = -85446.8756 EKtot = 24988.2716 EPtot = -110435.1471 BOND = 29719.3593 ANGLE = 3812.3387 DIHED = 3053.7049 1-4 NB = 1595.1085 1-4 EEL = 5826.3601 VDWAALS = 59249.8108 EELEC = -213691.8293 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 24400 TIME(PS) = 184.400 TEMP(K) = 299.70 PRESS = 0.0 Etot = -84948.8598 EKtot = 24965.4405 EPtot = -109914.3003 BOND = 29505.5160 ANGLE = 3823.8827 DIHED = 3098.6591 1-4 NB = 1590.7259 1-4 EEL = 5792.4822 VDWAALS = 59610.5641 EELEC = -213336.1302 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 24600 TIME(PS) = 184.600 TEMP(K) = 300.79 PRESS = 0.0 Etot = -86611.6654 EKtot = 25056.4734 EPtot = -111668.1388 BOND = 29812.9153 ANGLE = 3820.6315 DIHED = 3085.9191 1-4 NB = 1596.0637 1-4 EEL = 5795.7867 VDWAALS = 59482.9604 EELEC = -215262.4155 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ vlimit exceeded for step 24768; vmax = 26.940501 vlimit exceeded for step 24769; vmax = 31989.9293 vlimit exceeded for step 24770; vmax = 26.9923678 vlimit exceeded for step 24771; vmax = 70.5837252 vlimit exceeded for step 24772; vmax = 42.8175636 vlimit exceeded for step 24773; vmax = 21.8182978 vlimit exceeded for step 24774; vmax = 22.9861088 vlimit exceeded for step 24776; vmax = 31.4736637 vlimit exceeded for step 24777; vmax = 25.9662462 vlimit exceeded for step 24778; vmax = 26.4568571 vlimit exceeded for step 24779; vmax = 23.5341713 vlimit exceeded for step 24780; vmax = 21.2637032 vlimit exceeded for step 24786; vmax = 21.5229435 vlimit exceeded for step 24787; vmax = 20.9944756 vlimit exceeded for step 24788; vmax = 20.5153777 vlimit exceeded for step 24789; vmax = 20.2697091 vlimit exceeded for step 24790; vmax = 22.6756615 vlimit exceeded for step 24791; vmax = 20.0113677 vlimit exceeded for step 24795; vmax = 45.3352379 vlimit exceeded for step 24796; vmax = 22.6593934 NSTEP = 24800 TIME(PS) = 184.800 TEMP(K) = 346.13 PRESS = 0.0 Etot = -81557.9326 EKtot = 28833.2842 EPtot = -110391.2167 BOND = 31438.4587 ANGLE = 4102.2591 DIHED = 3085.0429 1-4 NB = 1617.0755 1-4 EEL = 5860.0376 VDWAALS = 59482.4715 EELEC = -215976.5621 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ vlimit exceeded for step 24800; vmax = 20.4993982 vlimit exceeded for step 24803; vmax = 20.4051262 vlimit exceeded for step 24813; vmax = 23.0475778 vlimit exceeded for step 24820; vmax = 20.742201 vlimit exceeded for step 24821; vmax = 22.1976059 vlimit exceeded for step 24822; vmax = 22.1654675 vlimit exceeded for step 24828; vmax = 22.2079657 vlimit exceeded for step 24829; vmax = 25.5838514 vlimit exceeded for step 24830; vmax = 21.3674575 vlimit exceeded for step 24833; vmax = 21.3092445 vlimit exceeded for step 24834; vmax = 26.5802996 vlimit exceeded for step 24835; vmax = 22.8315677 vlimit exceeded for step 24838; vmax = 20.4778517 vlimit exceeded for step 24839; vmax = 36.9110026 vlimit exceeded for step 24840; vmax = 21.9373369 vlimit exceeded for step 24841; vmax = 23.1034344 vlimit exceeded for step 24845; vmax = 24.7839117 vlimit exceeded for step 24847; vmax = 23.6500345 vlimit exceeded for step 24849; vmax = 97.4872785 vlimit exceeded for step 24853; vmax = 25.9822101 vlimit exceeded for step 24854; vmax = 22.6971235 vlimit exceeded for step 24857; vmax = 20.4768096 vlimit exceeded for step 24860; vmax = 21.624624 vlimit exceeded for step 24861; vmax = 23.5118886 vlimit exceeded for step 24865; vmax = 20.2813443 vlimit exceeded for step 24866; vmax = 24.8869359 vlimit exceeded for step 24867; vmax = 20.2672022 vlimit exceeded for step 24881; vmax = 21.4176066 vlimit exceeded for step 24882; vmax = 20.194369 vlimit exceeded for step 24884; vmax = 20.0131276 vlimit exceeded for step 24885; vmax = 20.2531425 vlimit exceeded for step 24891; vmax = 21.8017077 vlimit exceeded for step 24892; vmax = 20.1917795 vlimit exceeded for step 24894; vmax = 30.602353 vlimit exceeded for step 24914; vmax = 20.0619302 KE Trans = 0.6675 KE Rot = 0.0779 C.O.M. Vel = 0.002746 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 25000 TIME(PS) = 185.000 TEMP(K) = 336.94 PRESS = 0.0 Etot = -79800.1525 EKtot = 28067.5207 EPtot = -107867.6732 BOND = 31335.8803 ANGLE = 5042.0099 DIHED = 3280.4701 1-4 NB = 1724.2125 1-4 EEL = 5783.7762 VDWAALS = 60057.9867 EELEC = -215092.0089 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ vlimit exceeded for step 25081; vmax = 55.3011947 vlimit exceeded for step 25082; vmax = 20.5180307 vlimit exceeded for step 25086; vmax = 20.6672861 vlimit exceeded for step 25087; vmax = 21.2363932 vlimit exceeded for step 25090; vmax = 22.4876324 vlimit exceeded for step 25094; vmax = 21.3795532 vlimit exceeded for step 25095; vmax = 23.3098514 vlimit exceeded for step 25103; vmax = 21.278706 vlimit exceeded for step 25116; vmax = 20.1294464 vlimit exceeded for step 25117; vmax = 24.2191436 vlimit exceeded for step 25118; vmax = 21.1697289 vlimit exceeded for step 25120; vmax = 20.0861917 vlimit exceeded for step 25121; vmax = 20.1018856 vlimit exceeded for step 25192; vmax = 28.1377004 vlimit exceeded for step 25196; vmax = 50.1260414 NSTEP = 25200 TIME(PS) = 185.200 TEMP(K) = 337.12 PRESS = 0.0 Etot = -78608.7193 EKtot = 28082.4807 EPtot = -106691.2000 BOND = 31083.4240 ANGLE = 5123.0701 DIHED = 3335.5559 1-4 NB = 1735.5674 1-4 EEL = 5832.8171 VDWAALS = 60604.9741 EELEC = -214406.6086 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 25400 TIME(PS) = 185.400 TEMP(K) = 333.68 PRESS = 0.0 Etot = -79713.5654 EKtot = 27796.2230 EPtot = -107509.7883 BOND = 30961.9614 ANGLE = 5084.1443 DIHED = 3389.3155 1-4 NB = 1705.5325 1-4 EEL = 5829.2148 VDWAALS = 59789.5027 EELEC = -214269.4594 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ vlimit exceeded for step 25506; vmax = 358.217766 vlimit exceeded for step 25507; vmax = 24.145213 vlimit exceeded for step 25508; vmax = 36.2600736 vlimit exceeded for step 25509; vmax = 44.2234888 vlimit exceeded for step 25510; vmax = 41.4939457 vlimit exceeded for step 25511; vmax = 37.3094407 vlimit exceeded for step 25512; vmax = 32.9229136 vlimit exceeded for step 25513; vmax = 26.6708341 vlimit exceeded for step 25514; vmax = 27.1938346 vlimit exceeded for step 25515; vmax = 26.6525596 vlimit exceeded for step 25516; vmax = 21.1447579 vlimit exceeded for step 25518; vmax = 27.6336258 vlimit exceeded for step 25520; vmax = 37.6780476 vlimit exceeded for step 25521; vmax = 21.7281957 vlimit exceeded for step 25524; vmax = 52.394082 vlimit exceeded for step 25525; vmax = 42.37729 vlimit exceeded for step 25526; vmax = 129.581728 vlimit exceeded for step 25528; vmax = 46.7016786 vlimit exceeded for step 25529; vmax = 43.7960639 vlimit exceeded for step 25530; vmax = 27.7144806 vlimit exceeded for step 25531; vmax = 857.564707 vlimit exceeded for step 25532; vmax = 28.9495044 vlimit exceeded for step 25533; vmax = 31.1309105 vlimit exceeded for step 25534; vmax = 31.331676 vlimit exceeded for step 25535; vmax = 22.3332932 vlimit exceeded for step 25536; vmax = 21.3669627 vlimit exceeded for step 25537; vmax = 30.6089274 vlimit exceeded for step 25538; vmax = 28.9771051 vlimit exceeded for step 25539; vmax = 29.8028825 vlimit exceeded for step 25540; vmax = 34.491727 vlimit exceeded for step 25541; vmax = 29.771457 vlimit exceeded for step 25542; vmax = 26.9827363 vlimit exceeded for step 25543; vmax = 25.7968193 vlimit exceeded for step 25544; vmax = 23.3427685 vlimit exceeded for step 25545; vmax = 20.5899861 vlimit exceeded for step 25546; vmax = 21.2998197 vlimit exceeded for step 25547; vmax = 22.1276096 vlimit exceeded for step 25549; vmax = 25.3939885 vlimit exceeded for step 25550; vmax = 24.210736 vlimit exceeded for step 25557; vmax = 20.0188428 vlimit exceeded for step 25558; vmax = 20.3500725 vlimit exceeded for step 25563; vmax = 20.010794 vlimit exceeded for step 25565; vmax = 20.7008491 vlimit exceeded for step 25566; vmax = 1068.92186 vlimit exceeded for step 25567; vmax = 32.0024439 vlimit exceeded for step 25568; vmax = 27.0488474 vlimit exceeded for step 25569; vmax = 25.2610482 vlimit exceeded for step 25570; vmax = 30.2651801 vlimit exceeded for step 25571; vmax = 35.4830711 vlimit exceeded for step 25572; vmax = 29.9654779 vlimit exceeded for step 25573; vmax = 29.2995598 vlimit exceeded for step 25574; vmax = 39.9012783 vlimit exceeded for step 25575; vmax = 61.050176 vlimit exceeded for step 25576; vmax = 25.5306306 vlimit exceeded for step 25577; vmax = 32.7520019 vlimit exceeded for step 25578; vmax = 23.3727582 vlimit exceeded for step 25579; vmax = 21.296208 vlimit exceeded for step 25580; vmax = 43.2636357 vlimit exceeded for step 25581; vmax = 68.7631469 vlimit exceeded for step 25582; vmax = 3943.32796 vlimit exceeded for step 25583; vmax = 225.919586 vlimit exceeded for step 25584; vmax = 29.9941201 vlimit exceeded for step 25585; vmax = 71.4474631 vlimit exceeded for step 25586; vmax = 233.768704 vlimit exceeded for step 25587; vmax = 36.797464 vlimit exceeded for step 25588; vmax = 38.1364721 vlimit exceeded for step 25589; vmax = 36.0026791 vlimit exceeded for step 25590; vmax = 39.5596098 vlimit exceeded for step 25591; vmax = 36.5282344 vlimit exceeded for step 25592; vmax = 32.1957186 vlimit exceeded for step 25593; vmax = 130969.305 vlimit exceeded for step 25594; vmax = 27.8795203 vlimit exceeded for step 25595; vmax = 97.7133606 vlimit exceeded for step 25596; vmax = 71.643394 vlimit exceeded for step 25597; vmax = 377.515801 vlimit exceeded for step 25598; vmax = 267.1655 vlimit exceeded for step 25599; vmax = 66.4063486 NSTEP = 25600 TIME(PS) = 185.600 TEMP(K) = 774.87 PRESS = 0.0 Etot = -30261.5282 EKtot = 64547.8874 EPtot = -94809.4156 BOND = 43155.2232 ANGLE = 5561.0995 DIHED = 3573.7006 1-4 NB = 1720.1840 1-4 EEL = 5768.3648 VDWAALS = 61538.6294 EELEC = -216126.6172 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ vlimit exceeded for step 25600; vmax = 50.4117861 vlimit exceeded for step 25601; vmax = 166.446424 vlimit exceeded for step 25602; vmax = 80.6854903 vlimit exceeded for step 25603; vmax = 101.053985 vlimit exceeded for step 25604; vmax = 859.084389 vlimit exceeded for step 25605; vmax = 668.077636 vlimit exceeded for step 25606; vmax = 46.0835721 vlimit exceeded for step 25607; vmax = 56.8003024 vlimit exceeded for step 25608; vmax = 236.601416 vlimit exceeded for step 25609; vmax = 39.3024666 vlimit exceeded for step 25610; vmax = 1636.45386 vlimit exceeded for step 25611; vmax = 39.6716393 vlimit exceeded for step 25612; vmax = 44.9127223 vlimit exceeded for step 25613; vmax = 38.1033061 vlimit exceeded for step 25614; vmax = 30.3319507 vlimit exceeded for step 25615; vmax = 53.9208775 vlimit exceeded for step 25616; vmax = 30.0249625 vlimit exceeded for step 25617; vmax = 50.1353426 vlimit exceeded for step 25618; vmax = 170.014851 vlimit exceeded for step 25619; vmax = 378.498731 vlimit exceeded for step 25620; vmax = 1327.06758 vlimit exceeded for step 25621; vmax = 47.1026738 vlimit exceeded for step 25622; vmax = 99.610118 vlimit exceeded for step 25623; vmax = 48.6030826 vlimit exceeded for step 25624; vmax = 105.283752 vlimit exceeded for step 25625; vmax = 3188.02116 vlimit exceeded for step 25626; vmax = 166.084276 vlimit exceeded for step 25627; vmax = 916.516837 vlimit exceeded for step 25628; vmax = 103.969831 vlimit exceeded for step 25629; vmax = 35.653416 vlimit exceeded for step 25630; vmax = 970.206944 vlimit exceeded for step 25631; vmax = 39.6944342 vlimit exceeded for step 25632; vmax = 138.31109 vlimit exceeded for step 25633; vmax = 45.388903 vlimit exceeded for step 25634; vmax = 81.1728925 vlimit exceeded for step 25635; vmax = 2154.30541 vlimit exceeded for step 25636; vmax = 489.277103 vlimit exceeded for step 25637; vmax = 652.314701 vlimit exceeded for step 25638; vmax = 317.311292 vlimit exceeded for step 25639; vmax = 158.781603 vlimit exceeded for step 25640; vmax = 55.5210777 vlimit exceeded for step 25641; vmax = 285.992936 vlimit exceeded for step 25642; vmax = 2832.62369 vlimit exceeded for step 25643; vmax = 330.496242 vlimit exceeded for step 25644; vmax = 51.4882942 vlimit exceeded for step 25645; vmax = 1474.71889 vlimit exceeded for step 25646; vmax = 114.826592 vlimit exceeded for step 25647; vmax = 3004.13109 vlimit exceeded for step 25648; vmax = 907.643079 vlimit exceeded for step 25649; vmax = 83.7371479 vlimit exceeded for step 25650; vmax = 541.056827 vlimit exceeded for step 25651; vmax = 87.9366437 vlimit exceeded for step 25652; vmax = 3429.63239 vlimit exceeded for step 25653; vmax = 1588.66043 vlimit exceeded for step 25654; vmax = 527.961833 vlimit exceeded for step 25655; vmax = 661.735149 vlimit exceeded for step 25656; vmax = 1146.48257 vlimit exceeded for step 25657; vmax = 148.74516 vlimit exceeded for step 25658; vmax = 84.7472779 vlimit exceeded for step 25659; vmax = 73.6221741 vlimit exceeded for step 25660; vmax = 143.448152 vlimit exceeded for step 25661; vmax = 752.254371 vlimit exceeded for step 25662; vmax = 506.995687 vlimit exceeded for step 25663; vmax = 78.9234267 vlimit exceeded for step 25664; vmax = 260.70455 vlimit exceeded for step 25665; vmax = 905.10288 vlimit exceeded for step 25666; vmax = 9335.65658 vlimit exceeded for step 25667; vmax = 991.785985 vlimit exceeded for step 25668; vmax = 3461.50639 vlimit exceeded for step 25669; vmax = 131.303865 vlimit exceeded for step 25670; vmax = 272.520167 vlimit exceeded for step 25671; vmax = 1891.5755 vlimit exceeded for step 25672; vmax = 617.531868 vlimit exceeded for step 25673; vmax = 541.660415 vlimit exceeded for step 25674; vmax = 1306.36842 vlimit exceeded for step 25675; vmax = 1839.84815 vlimit exceeded for step 25676; vmax = 3820.72546 vlimit exceeded for step 25677; vmax = 1198.55117 vlimit exceeded for step 25678; vmax = 1906.72603 vlimit exceeded for step 25679; vmax = 118.335813 vlimit exceeded for step 25680; vmax = 594.178163 vlimit exceeded for step 25681; vmax = 671.865027 vlimit exceeded for step 25682; vmax = 4225.14253 vlimit exceeded for step 25683; vmax = 3686.90839 vlimit exceeded for step 25684; vmax = 104.682893 vlimit exceeded for step 25685; vmax = 4972.47618 vlimit exceeded for step 25686; vmax = 1465.53055 vlimit exceeded for step 25687; vmax = 3706.55185 vlimit exceeded for step 25688; vmax = 1273.77404 vlimit exceeded for step 25689; vmax = 2966.26638 vlimit exceeded for step 25690; vmax = 2639.42873 vlimit exceeded for step 25691; vmax = 414.501633 vlimit exceeded for step 25692; vmax = 1163.3688 vlimit exceeded for step 25693; vmax = 106.026408 vlimit exceeded for step 25694; vmax = 8617.79351 vlimit exceeded for step 25695; vmax = 1092.69426 vlimit exceeded for step 25696; vmax = 2242.75032 vlimit exceeded for step 25697; vmax = 5756.0437 vlimit exceeded for step 25698; vmax = 2064.89722 vlimit exceeded for step 25699; vmax = 1839.88437 vlimit exceeded for step 25700; vmax = 1101.99869 vlimit exceeded for step 25701; vmax = 871.363194 vlimit exceeded for step 25702; vmax = 2697.2004 vlimit exceeded for step 25703; vmax = 650.032823 vlimit exceeded for step 25704; vmax = 1826.7973 vlimit exceeded for step 25705; vmax = 1887.16725 vlimit exceeded for step 25706; vmax = 38846.4286 vlimit exceeded for step 25707; vmax = 1853.04738 vlimit exceeded for step 25708; vmax = 236.349943 vlimit exceeded for step 25709; vmax = 1235.44839 vlimit exceeded for step 25710; vmax = 54633.3147 vlimit exceeded for step 25711; vmax = 1931.52841 vlimit exceeded for step 25712; vmax = 2981.25036 vlimit exceeded for step 25713; vmax = 1005.31702 vlimit exceeded for step 25714; vmax = 1050.31324 vlimit exceeded for step 25715; vmax = 3199.76085 vlimit exceeded for step 25716; vmax = 16795.7473 vlimit exceeded for step 25717; vmax = 935.883092 vlimit exceeded for step 25718; vmax = 4890.962 vlimit exceeded for step 25719; vmax = 5476.56022 vlimit exceeded for step 25720; vmax = 227205.851 vlimit exceeded for step 25721; vmax = 522.579494 vlimit exceeded for step 25722; vmax = 636.523428 vlimit exceeded for step 25723; vmax = 379.506344 vlimit exceeded for step 25724; vmax = 6408.96811 vlimit exceeded for step 25725; vmax = 6819.81179 vlimit exceeded for step 25726; vmax = 667.130254 vlimit exceeded for step 25727; vmax = 931.096931 vlimit exceeded for step 25728; vmax = 27473.8441 vlimit exceeded for step 25729; vmax = 328.542304 vlimit exceeded for step 25730; vmax = 1074.07535 vlimit exceeded for step 25731; vmax = 12809.69 vlimit exceeded for step 25732; vmax = 206.533287 vlimit exceeded for step 25733; vmax = 53405.7337 vlimit exceeded for step 25734; vmax = 24079.793 vlimit exceeded for step 25735; vmax = 45735.2001 vlimit exceeded for step 25736; vmax = 408.340325 vlimit exceeded for step 25737; vmax = 7416.57692 vlimit exceeded for step 25738; vmax = 35354.2225 vlimit exceeded for step 25739; vmax = 3270.83371 vlimit exceeded for step 25740; vmax = 3927.87398 vlimit exceeded for step 25741; vmax = 598.42499 vlimit exceeded for step 25742; vmax = 20698.4788 vlimit exceeded for step 25743; vmax = 2997.85627 vlimit exceeded for step 25744; vmax = 3488.02333 vlimit exceeded for step 25745; vmax = 42098.6958 vlimit exceeded for step 25746; vmax = 18850.1876 vlimit exceeded for step 25747; vmax = 23209.4097 vlimit exceeded for step 25748; vmax = 9411.04025 vlimit exceeded for step 25749; vmax = 25535.3483 vlimit exceeded for step 25750; vmax = 1609.16052 vlimit exceeded for step 25751; vmax = 23119.9372 vlimit exceeded for step 25752; vmax = 1779.65531 vlimit exceeded for step 25753; vmax = 2096.69791 vlimit exceeded for step 25754; vmax = 1191.36214 vlimit exceeded for step 25755; vmax = 3197.97474 vlimit exceeded for step 25756; vmax = 1614.39617 vlimit exceeded for step 25757; vmax = 7588.31883 vlimit exceeded for step 25758; vmax = 3094.75521 vlimit exceeded for step 25759; vmax = 1505.26778 vlimit exceeded for step 25760; vmax = 4113.99984 vlimit exceeded for step 25761; vmax = 7000.18237 vlimit exceeded for step 25762; vmax = 29095.5888 vlimit exceeded for step 25763; vmax = 1550.01871 vlimit exceeded for step 25764; vmax = 10515.3803 vlimit exceeded for step 25765; vmax = 4895.38777 vlimit exceeded for step 25766; vmax = 4314.94301 vlimit exceeded for step 25767; vmax = 1100.27784 vlimit exceeded for step 25768; vmax = 4297.53538 vlimit exceeded for step 25769; vmax = 5285.75752 vlimit exceeded for step 25770; vmax = 81318.9954 vlimit exceeded for step 25771; vmax = 2605.83691 vlimit exceeded for step 25772; vmax = 704.283807 vlimit exceeded for step 25773; vmax = 2143.81399 vlimit exceeded for step 25774; vmax = 7184.71086 vlimit exceeded for step 25775; vmax = 8822.57722 vlimit exceeded for step 25776; vmax = 852.920001 vlimit exceeded for step 25777; vmax = 21068.5942 vlimit exceeded for step 25778; vmax = 2084.9591 vlimit exceeded for step 25779; vmax = 65899.5637 vlimit exceeded for step 25780; vmax = 3106.81835 vlimit exceeded for step 25781; vmax = 1741.70515 vlimit exceeded for step 25782; vmax = 8821.31142 vlimit exceeded for step 25783; vmax = 45323.1449 vlimit exceeded for step 25784; vmax = 1224.66508 vlimit exceeded for step 25785; vmax = 40224.6971 vlimit exceeded for step 25786; vmax = 3584.66456 vlimit exceeded for step 25787; vmax = 7938.07754 vlimit exceeded for step 25788; vmax = 5656.53801 vlimit exceeded for step 25789; vmax = 24300.5246 vlimit exceeded for step 25790; vmax = 5924.39738 vlimit exceeded for step 25791; vmax = 20683.1981 vlimit exceeded for step 25792; vmax = 14252.7211 vlimit exceeded for step 25793; vmax = 4510.68215 vlimit exceeded for step 25794; vmax = 1905.41382 vlimit exceeded for step 25795; vmax = 2282.60939 vlimit exceeded for step 25796; vmax = 15565.6693 vlimit exceeded for step 25797; vmax = 5701.3592 vlimit exceeded for step 25798; vmax = 3445.53087 vlimit exceeded for step 25799; vmax = 29795.9609 NSTEP = 25800 TIME(PS) = 185.800 TEMP(K) =********* PRESS = 0.0 Etot = ************ EKtot = ************ EPtot = 475811.1098 BOND = 413471.6963 ANGLE = 67152.4775 DIHED = 10453.5264 1-4 NB = 16256.9734 1-4 EEL = 4927.8803 VDWAALS = 188789.1699 EELEC = -225240.6140 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ vlimit exceeded for step 25800; vmax = 5205.67144 vlimit exceeded for step 25801; vmax = 12503.3997 vlimit exceeded for step 25802; vmax = 4463.74324 vlimit exceeded for step 25803; vmax = 22752.8492 vlimit exceeded for step 25804; vmax = 50410.091 vlimit exceeded for step 25805; vmax = 6549.29229 vlimit exceeded for step 25806; vmax = 1000.00842 vlimit exceeded for step 25807; vmax = 9257.17434 Frac coord min, max: -0.00142794242 0.990196793 The system has extended beyond the extent of the virtual box. Restarting sander will recalculate a new virtual box with 30 Angstroms extra on each side, if there is a restart file for this configuration. EWALD BOMB in subroutine Routine: map_coords (ew_force.f) Atom out of bounds. If a restart has been written, restarting should resolve the error