------------------------------------------------------- Amber 7 SANDER Scripps/UCSF 2002 ------------------------------------------------------- | Tue Feb 15 08:46:51 2005 [-O]verwriting output File Assignments: | MDIN: haber9.in | MDOUT: haber9.out |INPCRD: haber9.crd | PARM: inp.top |RESTRT: equilibrada.crd | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: haber9.traj |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: titulo &cntrl imin=0, irest=1, ntx=5, ntb=0, nstlim=8000, ntc=1, ntt=1, temp0=300.0, ntpr=100, ntwx=500, 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 = 100, ntrx = 1, ntwr = 500 iwrap = 0, ntwx = 500, 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 = 8000, 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 = 152.000 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 = 7572795 | TOTAL SIZE OF NONBOND LIST = 7572795 NSTEP = 100 TIME(PS) = 152.100 TEMP(K) = 300.71 PRESS = 0.0 Etot = -85374.6628 EKtot = 25049.7948 EPtot = -110424.4577 BOND = 29567.6553 ANGLE = 3800.7567 DIHED = 3106.0793 1-4 NB = 1575.9331 1-4 EEL = 5847.8192 VDWAALS = 59644.6805 EELEC = -213967.3818 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 200 TIME(PS) = 152.200 TEMP(K) = 299.32 PRESS = 0.0 Etot = -86597.4340 EKtot = 24933.9978 EPtot = -111531.4318 BOND = 29900.8233 ANGLE = 3791.6707 DIHED = 3147.7895 1-4 NB = 1552.7191 1-4 EEL = 5820.6614 VDWAALS = 59837.7783 EELEC = -215582.8740 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 300 TIME(PS) = 152.300 TEMP(K) = 300.82 PRESS = 0.0 Etot = -85751.6281 EKtot = 25058.7029 EPtot = -110810.3310 BOND = 29312.1225 ANGLE = 3763.4413 DIHED = 3086.7975 1-4 NB = 1586.0338 1-4 EEL = 5835.3037 VDWAALS = 59653.5445 EELEC = -214047.5742 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 400 TIME(PS) = 152.400 TEMP(K) = 302.15 PRESS = 0.0 Etot = -85645.5623 EKtot = 25169.1214 EPtot = -110814.6837 BOND = 29736.9206 ANGLE = 3850.0169 DIHED = 3068.7020 1-4 NB = 1569.8001 1-4 EEL = 5820.0345 VDWAALS = 59278.7387 EELEC = -214138.8966 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 500 TIME(PS) = 152.500 TEMP(K) = 300.94 PRESS = 0.0 Etot = -85230.5662 EKtot = 25068.8442 EPtot = -110299.4103 BOND = 29964.7620 ANGLE = 3798.3282 DIHED = 3140.8764 1-4 NB = 1590.1559 1-4 EEL = 5798.3310 VDWAALS = 59553.1439 EELEC = -214145.0078 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 600 TIME(PS) = 152.600 TEMP(K) = 301.13 PRESS = 0.0 Etot = -85439.0018 EKtot = 25084.5520 EPtot = -110523.5538 BOND = 29894.4974 ANGLE = 3855.2981 DIHED = 3054.2220 1-4 NB = 1573.0812 1-4 EEL = 5830.9719 VDWAALS = 59818.9806 EELEC = -214550.6050 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 700 TIME(PS) = 152.700 TEMP(K) = 300.75 PRESS = 0.0 Etot = -85779.1324 EKtot = 25052.7445 EPtot = -110831.8769 BOND = 29709.4581 ANGLE = 3843.2300 DIHED = 3103.9889 1-4 NB = 1576.6791 1-4 EEL = 5834.4780 VDWAALS = 59655.3103 EELEC = -214555.0214 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 800 TIME(PS) = 152.800 TEMP(K) = 302.92 PRESS = 0.0 Etot = -86935.7476 EKtot = 25233.5512 EPtot = -112169.2988 BOND = 29687.2687 ANGLE = 3828.5720 DIHED = 3105.4805 1-4 NB = 1550.9471 1-4 EEL = 5809.5117 VDWAALS = 60087.0573 EELEC = -216238.1360 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 900 TIME(PS) = 152.900 TEMP(K) = 301.39 PRESS = 0.0 Etot = -86986.9355 EKtot = 25106.5289 EPtot = -112093.4644 BOND = 29754.0045 ANGLE = 3865.5006 DIHED = 3090.4662 1-4 NB = 1578.9881 1-4 EEL = 5826.1261 VDWAALS = 59666.2302 EELEC = -215874.7801 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) = 153.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -85654.4363 EKtot = 25111.1051 EPtot = -110765.5414 BOND = 29581.2759 ANGLE = 3875.8444 DIHED = 3051.6929 1-4 NB = 1572.3152 1-4 EEL = 5768.9595 VDWAALS = 59567.8403 EELEC = -214183.4696 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1100 TIME(PS) = 153.100 TEMP(K) = 300.72 PRESS = 0.0 Etot = -86427.1649 EKtot = 25050.3262 EPtot = -111477.4911 BOND = 29672.0267 ANGLE = 3853.3905 DIHED = 3102.5787 1-4 NB = 1579.2839 1-4 EEL = 5830.9249 VDWAALS = 60190.7576 EELEC = -215706.4533 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1200 TIME(PS) = 153.200 TEMP(K) = 301.80 PRESS = 0.0 Etot = -85999.1769 EKtot = 25140.0367 EPtot = -111139.2136 BOND = 29371.7785 ANGLE = 3830.2734 DIHED = 3084.7922 1-4 NB = 1596.8518 1-4 EEL = 5816.3482 VDWAALS = 60038.7443 EELEC = -214878.0021 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1300 TIME(PS) = 153.300 TEMP(K) = 300.81 PRESS = 0.0 Etot = -86472.6543 EKtot = 25057.5936 EPtot = -111530.2478 BOND = 29580.5269 ANGLE = 3847.8727 DIHED = 3079.6982 1-4 NB = 1608.3543 1-4 EEL = 5861.2934 VDWAALS = 59575.6047 EELEC = -215083.5980 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1400 TIME(PS) = 153.400 TEMP(K) = 301.04 PRESS = 0.0 Etot = -86305.7714 EKtot = 25077.0143 EPtot = -111382.7857 BOND = 29913.3626 ANGLE = 3866.4442 DIHED = 3104.4610 1-4 NB = 1563.5637 1-4 EEL = 5764.5042 VDWAALS = 59827.2621 EELEC = -215422.3835 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1500 TIME(PS) = 153.500 TEMP(K) = 301.84 PRESS = 0.0 Etot = -85325.5337 EKtot = 25144.0019 EPtot = -110469.5355 BOND = 29363.8718 ANGLE = 3827.3027 DIHED = 3096.8511 1-4 NB = 1594.4532 1-4 EEL = 5853.8035 VDWAALS = 59602.7983 EELEC = -213808.6163 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1600 TIME(PS) = 153.600 TEMP(K) = 300.38 PRESS = 0.0 Etot = -85073.8424 EKtot = 25021.7866 EPtot = -110095.6290 BOND = 29805.8897 ANGLE = 3897.1790 DIHED = 3104.0025 1-4 NB = 1601.9501 1-4 EEL = 5882.7099 VDWAALS = 59824.0896 EELEC = -214211.4499 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1700 TIME(PS) = 153.700 TEMP(K) = 301.22 PRESS = 0.0 Etot = -85313.9312 EKtot = 25092.3342 EPtot = -110406.2654 BOND = 29774.0490 ANGLE = 3819.7791 DIHED = 3104.5090 1-4 NB = 1572.4897 1-4 EEL = 5785.9585 VDWAALS = 59582.2063 EELEC = -214045.2569 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1800 TIME(PS) = 153.800 TEMP(K) = 299.59 PRESS = 0.0 Etot = -86289.4098 EKtot = 24956.3521 EPtot = -111245.7618 BOND = 29590.0769 ANGLE = 3878.7196 DIHED = 3091.3321 1-4 NB = 1566.6366 1-4 EEL = 5797.5401 VDWAALS = 59442.7950 EELEC = -214612.8621 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1900 TIME(PS) = 153.900 TEMP(K) = 302.72 PRESS = 0.0 Etot = -86238.8827 EKtot = 25217.1653 EPtot = -111456.0480 BOND = 29473.1000 ANGLE = 3844.1433 DIHED = 3072.2102 1-4 NB = 1576.2215 1-4 EEL = 5823.0000 VDWAALS = 59581.7942 EELEC = -214826.5172 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) = 154.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -85613.5607 EKtot = 25021.3835 EPtot = -110634.9442 BOND = 29531.8468 ANGLE = 3858.0593 DIHED = 3055.8750 1-4 NB = 1592.0486 1-4 EEL = 5832.7794 VDWAALS = 59430.6665 EELEC = -213936.2199 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2100 TIME(PS) = 154.100 TEMP(K) = 303.13 PRESS = 0.0 Etot = -85939.6110 EKtot = 25251.1584 EPtot = -111190.7694 BOND = 29644.1900 ANGLE = 3841.4343 DIHED = 3086.7414 1-4 NB = 1586.0330 1-4 EEL = 5795.0731 VDWAALS = 59709.7293 EELEC = -214853.9704 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2200 TIME(PS) = 154.200 TEMP(K) = 301.76 PRESS = 0.0 Etot = -86148.9336 EKtot = 25137.3115 EPtot = -111286.2451 BOND = 29768.0572 ANGLE = 3755.8711 DIHED = 3094.4741 1-4 NB = 1567.8692 1-4 EEL = 5831.1399 VDWAALS = 60126.2453 EELEC = -215429.9020 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2300 TIME(PS) = 154.300 TEMP(K) = 301.18 PRESS = 0.0 Etot = -85649.2666 EKtot = 25088.4981 EPtot = -110737.7647 BOND = 29659.4460 ANGLE = 3787.1630 DIHED = 3059.0626 1-4 NB = 1590.5189 1-4 EEL = 5846.5303 VDWAALS = 59420.5285 EELEC = -214101.0140 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2400 TIME(PS) = 154.400 TEMP(K) = 302.09 PRESS = 0.0 Etot = -86322.9861 EKtot = 25164.8276 EPtot = -111487.8136 BOND = 29434.1498 ANGLE = 3841.2419 DIHED = 3082.0706 1-4 NB = 1586.8016 1-4 EEL = 5840.1222 VDWAALS = 60067.4804 EELEC = -215339.6802 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2500 TIME(PS) = 154.500 TEMP(K) = 300.13 PRESS = 0.0 Etot = -85961.7987 EKtot = 25001.4843 EPtot = -110963.2829 BOND = 29662.7711 ANGLE = 3870.5774 DIHED = 3059.6528 1-4 NB = 1588.5574 1-4 EEL = 5758.4651 VDWAALS = 59922.8659 EELEC = -214826.1725 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2600 TIME(PS) = 154.600 TEMP(K) = 300.31 PRESS = 0.0 Etot = -85185.3783 EKtot = 25016.1903 EPtot = -110201.5686 BOND = 29802.7578 ANGLE = 3794.3082 DIHED = 3025.9201 1-4 NB = 1601.2628 1-4 EEL = 5847.8558 VDWAALS = 60198.5127 EELEC = -214472.1859 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2700 TIME(PS) = 154.700 TEMP(K) = 302.19 PRESS = 0.0 Etot = -86607.3018 EKtot = 25172.9215 EPtot = -111780.2234 BOND = 29557.5183 ANGLE = 3861.4344 DIHED = 3039.4482 1-4 NB = 1582.9370 1-4 EEL = 5823.9650 VDWAALS = 59948.8653 EELEC = -215594.3916 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2800 TIME(PS) = 154.800 TEMP(K) = 301.70 PRESS = 0.0 Etot = -85441.1623 EKtot = 25131.6352 EPtot = -110572.7975 BOND = 29747.6842 ANGLE = 3908.7473 DIHED = 3065.0740 1-4 NB = 1586.2891 1-4 EEL = 5811.4578 VDWAALS = 60063.2871 EELEC = -214755.3371 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2900 TIME(PS) = 154.900 TEMP(K) = 301.92 PRESS = 0.0 Etot = -85817.1001 EKtot = 25150.0581 EPtot = -110967.1582 BOND = 29989.3691 ANGLE = 3726.8196 DIHED = 3075.9716 1-4 NB = 1602.6435 1-4 EEL = 5846.5789 VDWAALS = 59940.5106 EELEC = -215149.0515 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) = 155.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -86070.5656 EKtot = 25066.2485 EPtot = -111136.8141 BOND = 29678.2230 ANGLE = 3796.9510 DIHED = 3102.6422 1-4 NB = 1573.4254 1-4 EEL = 5836.5326 VDWAALS = 59210.9536 EELEC = -214335.5419 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3100 TIME(PS) = 155.100 TEMP(K) = 300.52 PRESS = 0.0 Etot = -86840.1229 EKtot = 25033.4804 EPtot = -111873.6032 BOND = 29464.7733 ANGLE = 3842.7631 DIHED = 3077.0952 1-4 NB = 1574.2624 1-4 EEL = 5776.9145 VDWAALS = 59355.8426 EELEC = -214965.2545 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3200 TIME(PS) = 155.200 TEMP(K) = 300.29 PRESS = 0.0 Etot = -86738.7919 EKtot = 25014.6651 EPtot = -111753.4570 BOND = 29690.6681 ANGLE = 3885.3539 DIHED = 3118.7911 1-4 NB = 1562.2543 1-4 EEL = 5806.3783 VDWAALS = 59653.5130 EELEC = -215470.4156 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3300 TIME(PS) = 155.300 TEMP(K) = 297.76 PRESS = 0.0 Etot = -85142.0869 EKtot = 24804.0758 EPtot = -109946.1627 BOND = 29541.6243 ANGLE = 3849.0261 DIHED = 3131.1710 1-4 NB = 1585.3907 1-4 EEL = 5762.7822 VDWAALS = 59645.2903 EELEC = -213461.4473 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3400 TIME(PS) = 155.400 TEMP(K) = 303.09 PRESS = 0.0 Etot = -85360.8854 EKtot = 25247.6413 EPtot = -110608.5267 BOND = 29986.2373 ANGLE = 3755.4791 DIHED = 3129.5193 1-4 NB = 1593.9499 1-4 EEL = 5907.5722 VDWAALS = 60072.0312 EELEC = -215053.3158 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3500 TIME(PS) = 155.500 TEMP(K) = 301.45 PRESS = 0.0 Etot = -86426.5183 EKtot = 25111.3386 EPtot = -111537.8570 BOND = 29623.8408 ANGLE = 3782.8583 DIHED = 3066.6765 1-4 NB = 1590.6301 1-4 EEL = 5865.9536 VDWAALS = 59643.6333 EELEC = -215111.4495 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3600 TIME(PS) = 155.600 TEMP(K) = 299.23 PRESS = 0.0 Etot = -85000.9854 EKtot = 24926.5988 EPtot = -109927.5841 BOND = 29764.8901 ANGLE = 3855.5144 DIHED = 3123.4480 1-4 NB = 1584.5928 1-4 EEL = 5803.9800 VDWAALS = 60047.1025 EELEC = -214107.1120 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3700 TIME(PS) = 155.700 TEMP(K) = 299.96 PRESS = 0.0 Etot = -84690.6081 EKtot = 24987.4082 EPtot = -109678.0163 BOND = 29907.2180 ANGLE = 3845.4032 DIHED = 3079.7014 1-4 NB = 1589.3096 1-4 EEL = 5864.1650 VDWAALS = 59632.5287 EELEC = -213596.3421 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3800 TIME(PS) = 155.800 TEMP(K) = 300.01 PRESS = 0.0 Etot = -85807.4533 EKtot = 24990.9060 EPtot = -110798.3593 BOND = 29590.4528 ANGLE = 3809.6210 DIHED = 3036.9282 1-4 NB = 1609.2488 1-4 EEL = 5825.4773 VDWAALS = 59380.5549 EELEC = -214050.6423 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3900 TIME(PS) = 155.900 TEMP(K) = 299.39 PRESS = 0.0 Etot = -86083.8451 EKtot = 24939.5506 EPtot = -111023.3956 BOND = 29806.8753 ANGLE = 3847.7087 DIHED = 3111.7429 1-4 NB = 1591.8065 1-4 EEL = 5841.7609 VDWAALS = 59592.1112 EELEC = -214815.4010 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) = 156.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -84562.6410 EKtot = 25150.8272 EPtot = -109713.4682 BOND = 30003.1142 ANGLE = 3814.4811 DIHED = 3094.6726 1-4 NB = 1572.5187 1-4 EEL = 5823.7640 VDWAALS = 60033.3744 EELEC = -214055.3933 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4100 TIME(PS) = 156.100 TEMP(K) = 301.64 PRESS = 0.0 Etot = -86111.7981 EKtot = 25126.8863 EPtot = -111238.6845 BOND = 29976.1020 ANGLE = 3821.8302 DIHED = 3103.5389 1-4 NB = 1581.4172 1-4 EEL = 5814.4282 VDWAALS = 59903.4766 EELEC = -215439.4775 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4200 TIME(PS) = 156.200 TEMP(K) = 301.72 PRESS = 0.0 Etot = -86115.4566 EKtot = 25133.4745 EPtot = -111248.9311 BOND = 29593.4031 ANGLE = 3854.9191 DIHED = 3096.3345 1-4 NB = 1582.1803 1-4 EEL = 5819.5637 VDWAALS = 59847.7909 EELEC = -215043.1228 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4300 TIME(PS) = 156.300 TEMP(K) = 298.99 PRESS = 0.0 Etot = -85229.7803 EKtot = 24906.5387 EPtot = -110136.3189 BOND = 29694.2286 ANGLE = 3935.3230 DIHED = 3070.6620 1-4 NB = 1559.5627 1-4 EEL = 5808.8755 VDWAALS = 59232.0134 EELEC = -213436.9842 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4400 TIME(PS) = 156.400 TEMP(K) = 302.82 PRESS = 0.0 Etot = -85744.4896 EKtot = 25225.5884 EPtot = -110970.0781 BOND = 29442.3313 ANGLE = 3726.8512 DIHED = 3124.1996 1-4 NB = 1592.9732 1-4 EEL = 5799.9558 VDWAALS = 59470.9503 EELEC = -214127.3396 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4500 TIME(PS) = 156.500 TEMP(K) = 300.43 PRESS = 0.0 Etot = -86614.8449 EKtot = 25026.2355 EPtot = -111641.0804 BOND = 29651.9894 ANGLE = 3849.6145 DIHED = 3117.7919 1-4 NB = 1570.7664 1-4 EEL = 5791.5691 VDWAALS = 59982.1284 EELEC = -215604.9401 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4600 TIME(PS) = 156.600 TEMP(K) = 301.12 PRESS = 0.0 Etot = -85563.5657 EKtot = 25083.9814 EPtot = -110647.5472 BOND = 29488.0075 ANGLE = 3827.2562 DIHED = 3087.2730 1-4 NB = 1598.6393 1-4 EEL = 5863.7520 VDWAALS = 59582.3102 EELEC = -214094.7854 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4700 TIME(PS) = 156.700 TEMP(K) = 299.93 PRESS = 0.0 Etot = -86167.0411 EKtot = 24984.3104 EPtot = -111151.3516 BOND = 29645.3221 ANGLE = 3750.5178 DIHED = 3120.7467 1-4 NB = 1608.7637 1-4 EEL = 5815.3110 VDWAALS = 59741.7175 EELEC = -214833.7303 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4800 TIME(PS) = 156.800 TEMP(K) = 300.45 PRESS = 0.0 Etot = -85850.9420 EKtot = 25027.8522 EPtot = -110878.7942 BOND = 29953.3744 ANGLE = 3772.0117 DIHED = 3124.0127 1-4 NB = 1557.9852 1-4 EEL = 5844.9401 VDWAALS = 59879.6770 EELEC = -215010.7952 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4900 TIME(PS) = 156.900 TEMP(K) = 300.94 PRESS = 0.0 Etot = -85611.7375 EKtot = 25068.9332 EPtot = -110680.6707 BOND = 29749.5822 ANGLE = 3878.0207 DIHED = 3110.8686 1-4 NB = 1580.9755 1-4 EEL = 5870.0051 VDWAALS = 59664.8938 EELEC = -214535.0166 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) = 157.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -85879.8697 EKtot = 25142.8402 EPtot = -111022.7099 BOND = 29764.0279 ANGLE = 3809.3074 DIHED = 3078.7501 1-4 NB = 1573.5330 1-4 EEL = 5829.4154 VDWAALS = 59687.1125 EELEC = -214764.8563 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5100 TIME(PS) = 157.100 TEMP(K) = 300.62 PRESS = 0.0 Etot = -86320.7974 EKtot = 25041.8305 EPtot = -111362.6279 BOND = 29361.9938 ANGLE = 3837.5392 DIHED = 3054.3334 1-4 NB = 1590.4495 1-4 EEL = 5850.7108 VDWAALS = 59519.2644 EELEC = -214576.9190 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5200 TIME(PS) = 157.200 TEMP(K) = 300.31 PRESS = 0.0 Etot = -86013.5566 EKtot = 25016.5300 EPtot = -111030.0866 BOND = 29868.0819 ANGLE = 3903.8708 DIHED = 3086.6737 1-4 NB = 1575.6520 1-4 EEL = 5854.5613 VDWAALS = 60018.7535 EELEC = -215337.6799 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5300 TIME(PS) = 157.300 TEMP(K) = 300.96 PRESS = 0.0 Etot = -86142.7656 EKtot = 25070.2155 EPtot = -111212.9811 BOND = 29960.5505 ANGLE = 3776.3186 DIHED = 3081.0899 1-4 NB = 1604.8164 1-4 EEL = 5866.0519 VDWAALS = 60211.6550 EELEC = -215713.4633 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5400 TIME(PS) = 157.400 TEMP(K) = 299.91 PRESS = 0.0 Etot = -85655.1935 EKtot = 24982.5567 EPtot = -110637.7502 BOND = 29917.6720 ANGLE = 3812.0197 DIHED = 3075.1787 1-4 NB = 1601.9596 1-4 EEL = 5901.4809 VDWAALS = 60133.0933 EELEC = -215079.1544 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5500 TIME(PS) = 157.500 TEMP(K) = 300.21 PRESS = 0.0 Etot = -86602.5283 EKtot = 25007.6691 EPtot = -111610.1974 BOND = 29326.1060 ANGLE = 3813.1867 DIHED = 3074.8459 1-4 NB = 1616.6666 1-4 EEL = 5869.2038 VDWAALS = 59527.7855 EELEC = -214837.9918 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5600 TIME(PS) = 157.600 TEMP(K) = 300.39 PRESS = 0.0 Etot = -86001.4936 EKtot = 25023.0178 EPtot = -111024.5114 BOND = 29718.6549 ANGLE = 3886.9228 DIHED = 3046.3343 1-4 NB = 1606.8878 1-4 EEL = 5834.0483 VDWAALS = 60018.5788 EELEC = -215135.9383 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5700 TIME(PS) = 157.700 TEMP(K) = 299.59 PRESS = 0.0 Etot = -85608.1084 EKtot = 24955.8045 EPtot = -110563.9129 BOND = 29954.3625 ANGLE = 3800.3328 DIHED = 3086.9532 1-4 NB = 1602.1418 1-4 EEL = 5814.7624 VDWAALS = 59500.1742 EELEC = -214322.6398 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5800 TIME(PS) = 157.800 TEMP(K) = 299.91 PRESS = 0.0 Etot = -85961.2285 EKtot = 24983.1578 EPtot = -110944.3863 BOND = 29543.8581 ANGLE = 3837.4998 DIHED = 3110.0778 1-4 NB = 1572.6326 1-4 EEL = 5865.1437 VDWAALS = 59394.6102 EELEC = -214268.2084 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5900 TIME(PS) = 157.900 TEMP(K) = 301.14 PRESS = 0.0 Etot = -86072.6165 EKtot = 25085.5550 EPtot = -111158.1715 BOND = 29892.9833 ANGLE = 3823.4041 DIHED = 3052.1630 1-4 NB = 1579.7203 1-4 EEL = 5802.4680 VDWAALS = 59348.2211 EELEC = -214657.1313 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) = 158.000 TEMP(K) = 299.80 PRESS = 0.0 Etot = -85771.8338 EKtot = 24973.4861 EPtot = -110745.3199 BOND = 29780.7288 ANGLE = 3862.3339 DIHED = 3081.6111 1-4 NB = 1563.3669 1-4 EEL = 5831.8919 VDWAALS = 59892.9322 EELEC = -214758.1848 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6100 TIME(PS) = 158.100 TEMP(K) = 299.30 PRESS = 0.0 Etot = -86354.8502 EKtot = 24931.8214 EPtot = -111286.6717 BOND = 29808.2542 ANGLE = 3821.9346 DIHED = 3096.1540 1-4 NB = 1581.1603 1-4 EEL = 5830.0661 VDWAALS = 59621.1298 EELEC = -215045.3706 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6200 TIME(PS) = 158.200 TEMP(K) = 300.72 PRESS = 0.0 Etot = -86099.3772 EKtot = 25049.9196 EPtot = -111149.2968 BOND = 29534.5736 ANGLE = 3788.9963 DIHED = 3074.9343 1-4 NB = 1603.4864 1-4 EEL = 5784.6916 VDWAALS = 60232.0888 EELEC = -215168.0677 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6300 TIME(PS) = 158.300 TEMP(K) = 299.82 PRESS = 0.0 Etot = -85313.8480 EKtot = 24975.4626 EPtot = -110289.3106 BOND = 30052.3867 ANGLE = 3875.2106 DIHED = 3025.1930 1-4 NB = 1587.4578 1-4 EEL = 5811.1510 VDWAALS = 59967.4317 EELEC = -214608.1414 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6400 TIME(PS) = 158.400 TEMP(K) = 301.68 PRESS = 0.0 Etot = -85913.6857 EKtot = 25130.0330 EPtot = -111043.7187 BOND = 29538.4450 ANGLE = 3774.3722 DIHED = 3035.5062 1-4 NB = 1583.4290 1-4 EEL = 5808.0063 VDWAALS = 59365.4019 EELEC = -214148.8791 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6500 TIME(PS) = 158.500 TEMP(K) = 298.23 PRESS = 0.0 Etot = -85910.7237 EKtot = 24842.7295 EPtot = -110753.4532 BOND = 30186.5728 ANGLE = 3808.4020 DIHED = 3077.8355 1-4 NB = 1567.9897 1-4 EEL = 5828.9350 VDWAALS = 59703.0651 EELEC = -214926.2531 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6600 TIME(PS) = 158.600 TEMP(K) = 302.41 PRESS = 0.0 Etot = -86096.3113 EKtot = 25191.0245 EPtot = -111287.3358 BOND = 29521.7736 ANGLE = 3866.0140 DIHED = 3039.1845 1-4 NB = 1577.5295 1-4 EEL = 5814.5500 VDWAALS = 59595.1065 EELEC = -214701.4938 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6700 TIME(PS) = 158.700 TEMP(K) = 301.65 PRESS = 0.0 Etot = -85468.1000 EKtot = 25128.1319 EPtot = -110596.2319 BOND = 29718.1219 ANGLE = 3909.2017 DIHED = 3022.7299 1-4 NB = 1591.1149 1-4 EEL = 5826.4290 VDWAALS = 59797.6005 EELEC = -214461.4297 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6800 TIME(PS) = 158.800 TEMP(K) = 300.84 PRESS = 0.0 Etot = -85592.2606 EKtot = 25060.4935 EPtot = -110652.7541 BOND = 29646.2988 ANGLE = 3876.1811 DIHED = 3067.5858 1-4 NB = 1579.4873 1-4 EEL = 5790.4373 VDWAALS = 60017.5755 EELEC = -214630.3199 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6900 TIME(PS) = 158.900 TEMP(K) = 300.16 PRESS = 0.0 Etot = -86367.3070 EKtot = 25003.7131 EPtot = -111371.0201 BOND = 29692.3305 ANGLE = 3849.8999 DIHED = 3072.5338 1-4 NB = 1578.6535 1-4 EEL = 5873.4599 VDWAALS = 59868.0674 EELEC = -215305.9650 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) = 159.000 TEMP(K) = 299.77 PRESS = 0.0 Etot = -85949.0091 EKtot = 24970.9331 EPtot = -110919.9422 BOND = 29615.5688 ANGLE = 3786.1518 DIHED = 3090.5516 1-4 NB = 1593.6846 1-4 EEL = 5776.7941 VDWAALS = 59704.5755 EELEC = -214487.2686 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7100 TIME(PS) = 159.100 TEMP(K) = 301.80 PRESS = 0.0 Etot = -85310.0640 EKtot = 25139.9177 EPtot = -110449.9817 BOND = 29559.6433 ANGLE = 3818.7580 DIHED = 3101.1389 1-4 NB = 1573.5321 1-4 EEL = 5796.1707 VDWAALS = 59896.9823 EELEC = -214196.2070 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7200 TIME(PS) = 159.200 TEMP(K) = 300.89 PRESS = 0.0 Etot = -85489.3389 EKtot = 25064.0968 EPtot = -110553.4358 BOND = 29897.5567 ANGLE = 3777.0915 DIHED = 3121.0499 1-4 NB = 1579.1844 1-4 EEL = 5852.9286 VDWAALS = 60061.0048 EELEC = -214842.2517 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7300 TIME(PS) = 159.300 TEMP(K) = 301.36 PRESS = 0.0 Etot = -86336.6758 EKtot = 25103.4045 EPtot = -111440.0803 BOND = 29907.6897 ANGLE = 3837.4060 DIHED = 3050.4273 1-4 NB = 1598.6125 1-4 EEL = 5801.3417 VDWAALS = 59980.6747 EELEC = -215616.2321 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7400 TIME(PS) = 159.400 TEMP(K) = 300.56 PRESS = 0.0 Etot = -85579.5895 EKtot = 25037.0195 EPtot = -110616.6091 BOND = 29682.6919 ANGLE = 3791.4752 DIHED = 3095.4444 1-4 NB = 1607.2542 1-4 EEL = 5849.0809 VDWAALS = 60188.8561 EELEC = -214831.4117 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7500 TIME(PS) = 159.500 TEMP(K) = 299.93 PRESS = 0.0 Etot = -85886.5372 EKtot = 24984.2998 EPtot = -110870.8371 BOND = 29606.3103 ANGLE = 3836.7052 DIHED = 3096.9676 1-4 NB = 1565.8128 1-4 EEL = 5796.3257 VDWAALS = 59663.5201 EELEC = -214436.4787 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7600 TIME(PS) = 159.600 TEMP(K) = 302.68 PRESS = 0.0 Etot = -85103.8274 EKtot = 25213.3888 EPtot = -110317.2163 BOND = 29659.9962 ANGLE = 3860.5906 DIHED = 3051.2160 1-4 NB = 1579.2647 1-4 EEL = 5824.7900 VDWAALS = 59949.7943 EELEC = -214242.8680 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7700 TIME(PS) = 159.700 TEMP(K) = 301.37 PRESS = 0.0 Etot = -85433.8051 EKtot = 25104.2568 EPtot = -110538.0619 BOND = 29626.8744 ANGLE = 3835.4508 DIHED = 3093.5118 1-4 NB = 1580.6791 1-4 EEL = 5834.8707 VDWAALS = 59776.7258 EELEC = -214286.1746 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7800 TIME(PS) = 159.800 TEMP(K) = 301.92 PRESS = 0.0 Etot = -85671.5100 EKtot = 25150.6737 EPtot = -110822.1838 BOND = 29784.2135 ANGLE = 3863.6876 DIHED = 3056.8243 1-4 NB = 1602.3715 1-4 EEL = 5810.1608 VDWAALS = 59511.7736 EELEC = -214451.2151 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7900 TIME(PS) = 159.900 TEMP(K) = 301.31 PRESS = 0.0 Etot = -85722.8755 EKtot = 25099.3852 EPtot = -110822.2608 BOND = 29891.7654 ANGLE = 3849.3280 DIHED = 3043.9701 1-4 NB = 1569.1728 1-4 EEL = 5809.4765 VDWAALS = 59635.2523 EELEC = -214621.2258 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) = 160.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -87312.5709 EKtot = 25042.1638 EPtot = -112354.7347 BOND = 30072.3072 ANGLE = 3852.3733 DIHED = 3102.0280 1-4 NB = 1588.7100 1-4 EEL = 5866.9056 VDWAALS = 59821.5062 EELEC = -216658.5651 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ A V E R A G E S O V E R 8000 S T E P S NSTEP = 8000 TIME(PS) = 160.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -85897.9875 EKtot = 25073.2558 EPtot = -110971.2433 BOND = 29705.9300 ANGLE = 3828.8139 DIHED = 3085.8722 1-4 NB = 1586.5447 1-4 EEL = 5819.7974 VDWAALS = 59729.5604 EELEC = -214727.7618 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 8000 TIME(PS) = 160.000 TEMP(K) = 1.06 PRESS = 0.0 Etot = 519.3221 EKtot = 88.2940 EPtot = 524.5485 BOND = 188.6405 ANGLE = 43.4310 DIHED = 25.6841 1-4 NB = 16.3743 1-4 EEL = 31.7903 VDWAALS = 261.2682 EELEC = 634.0714 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | Read coords time 0.35 ( 0.01% of Total) | Check list validity 38.76 ( 8.52% of List ) | Map frac coords 1.85 ( 0.41% of List ) | Grid unit cell 16.05 ( 3.53% of List ) | Grid image cell 2.43 ( 0.53% of List ) | Build the list 394.53 (86.70% of List ) | Other 1.43 ( 0.31% of List ) | List time 455.07 (10.93% of Nonbo) | Direct Ewald time 3632.75 (98.01% of Ewald) | Finish NB virial 26.28 ( 0.71% of Ewald) | Other 47.35 ( 1.28% of Ewald) | Ewald time 3706.38 (89.04% of Nonbo) | Other 1.31 ( 0.03% of Nonbo) | Nonbond force 4162.77 (93.65% of Force) | Bond energy 43.56 ( 0.98% of Force) | Angle energy 53.98 ( 1.21% of Force) | Dihedral energy 163.03 ( 3.67% of Force) | Noe calc time 0.64 ( 0.01% of Force) | Other 20.96 ( 0.47% of Force) | Force time 4444.94 (97.86% of Runmd) | Verlet update time 86.97 ( 1.91% of Runmd) | Other 10.44 ( 0.23% of Runmd) | Runmd Time 4542.35 (100.0% of Total) | Other 2.62 ( 0.06% of Total) | Total time 4545.32 (100.0% of ALL ) | Highest rstack allocated: 2320 | Highest istack allocated: 2653124 | Setup wallclock 8 seconds | Nonsetup wallclock 4738 seconds