------------------------------------------------------- Amber 14 SANDER 2014 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 11 | Run on 04/15/2011 at 13:44:25 | WARNING: Stack usage limited by a hard resource limit of 536870912 bytes! | If segment violations occur, get your sysadmin to increase the limit. [-O]verwriting output File Assignments: | MDIN: mdin | MDOUT: mdout.tip5p_oct_nvt.CPU | INPCRD: tip5p_oct.inpcrd | PARM: tip5p_oct.prmtop | RESTRT: restrt | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: mdcrd | MDINFO: mdinfo Here is the input file: equilibration, polarizable solute &cntrl irest = 0, ntx = 1, ntb = 1, ntp = 0, cut = 10.0, ntf=2, ntc=2, tol=0.000001, nstlim=40, ntpr=1, ntt=1, tempi=100.0, temp0=300., tautp=1.0, dt=0.002, / | Conditional Compilation Defines Used: | DIRFRC_COMTRANS | DIRFRC_EFS | DIRFRC_NOVEC | PUBFFT | FFTLOADBAL_2PROC | BINTRAJ | MKL | Largest sphere to fit in unit cell has radius = 14.815 | New format PARM file being parsed. | Version = 1.000 Date = 04/15/11 Time = 13:06:24 | Note: 1-4 EEL scale factors were NOT found in the topology file. | Using default value of 1.2. | Note: 1-4 VDW scale factors were NOT found in the topology file. | Using default value of 2.0. | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 3007 NTYPES = 10 NBONH = 1803 MBONA = 1203 NTHETH = 25 MTHETA = 11 NPHIH = 42 MPHIA = 24 NHPARM = 0 NPARM = 0 NNB = 6666 NRES = 600 NBONA = 1203 NTHETA = 11 NPHIA = 24 NUMBND = 11 NUMANG = 16 NPTRA = 19 NATYP = 10 NPHB = 1 IFBOX = 2 NMXRS = 10 IFCAP = 0 NEXTRA = 1194 NCOPY = 0 | Coordinate Index Table dimensions: 5 5 5 | Direct force subcell size = 7.2577 7.2577 7.2577 BOX TYPE: TRUNCATED OCTAHEDRON -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- ACE General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 1, irest = 0, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 1, ntrx = 1, ntwr = 500 iwrap = 0, ntwx = 0, ntwv = 0, ntwe = 0 ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 1, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 10.00000, intdiel = 1.00000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 40, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00200, vlimit = 20.00000 Berendsen (weak-coupling) temperature regulation: temp0 = 300.00000, tempi = 100.00000, tautp = 1.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00000 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 | Energy averages sample interval: | ene_avg_sampling = 1 Extra-points options: frameon = 1, chngmask= 1 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 36.288 Box Y = 36.288 Box Z = 36.288 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 40 NFFT2 = 40 NFFT3 = 40 Cutoff= 10.000 Tol =0.100E-04 Ewald Coefficient = 0.27511 Interpolation order = 4 | EXTRA_PTS, trim_bonds: num bonds BEFORE trim = 1803 0 | EXTRA_PTS, trim_bonds: num bonds AFTER trim = 1803 0 | EXTRA_PTS, trim_bonds: num bonds BEFORE trim = 1203 0 | EXTRA_PTS, trim_bonds: num bonds AFTER trim = 9 0 | EXTRA_PTS, trim_theta: num angle BEFORE trim = 25 0 | EXTRA_PTS, trim_theta: num angle AFTER trim = 25 0 | EXTRA_PTS, trim_theta: num angle BEFORE trim = 11 0 | EXTRA_PTS, trim_theta: num angle AFTER trim = 11 0 | EXTRA_PTS, trim_phi: num diheds BEFORE trim = 42 0 | EXTRA_PTS, trim_phi: num diheds AFTER trim = 42 0 | EXTRA_PTS, trim_phi: num diheds BEFORE trim = 24 0 | EXTRA_PTS, trim_phi: num diheds AFTER trim = 24 0 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- ACE begin time read from input coords = 0.000 ps Number of triangulated 3-point waters found: 597 Sum of charges from parm topology file = 0.00000000 Forcing neutrality... | Dynamic Memory, Types Used: | Reals 225957 | Integers 162301 | Nonbonded Pairs Initial Allocation: 909542 -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION using 5000.0 points per unit in tabled values TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff | CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 | CHECK d/dx switch(x): max rel err = 0.8314E-11 at 2.736960 --------------------------------------------------- |--------------------------------------------------- | APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.33 | APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.80 |--------------------------------------------------- NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 152.56 PRESS = 0.0 Etot = -1260.6406 EKtot = 550.6995 EPtot = -1811.3402 BOND = 0.0206 ANGLE = 0.3620 DIHED = 9.7440 1-4 NB = 5.0157 1-4 EEL = 48.9355 VDWAALS = -375.6321 EELEC = -1499.7858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3138E-02 ------------------------------------------------------------------------------ NSTEP = 1 TIME(PS) = 0.002 TEMP(K) = 114.90 PRESS = 0.0 Etot = -1396.5814 EKtot = 414.7588 EPtot = -1811.3402 BOND = 0.0206 ANGLE = 0.3620 DIHED = 9.7440 1-4 NB = 5.0157 1-4 EEL = 48.9355 VDWAALS = -375.6321 EELEC = -1499.7858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3138E-02 ------------------------------------------------------------------------------ NSTEP = 2 TIME(PS) = 0.004 TEMP(K) = 102.79 PRESS = 0.0 Etot = -1442.2887 EKtot = 371.0450 EPtot = -1813.3337 BOND = 0.0949 ANGLE = 1.0246 DIHED = 9.6491 1-4 NB = 4.9774 1-4 EEL = 48.6495 VDWAALS = -376.0640 EELEC = -1501.6652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3512E-02 ------------------------------------------------------------------------------ NSTEP = 3 TIME(PS) = 0.006 TEMP(K) = 103.76 PRESS = 0.0 Etot = -1440.8131 EKtot = 374.5394 EPtot = -1815.3524 BOND = 0.3453 ANGLE = 2.3079 DIHED = 9.6250 1-4 NB = 4.8742 1-4 EEL = 48.2670 VDWAALS = -376.6658 EELEC = -1504.1060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3589E-02 ------------------------------------------------------------------------------ NSTEP = 4 TIME(PS) = 0.008 TEMP(K) = 105.10 PRESS = 0.0 Etot = -1439.3275 EKtot = 379.4009 EPtot = -1818.7284 BOND = 0.6360 ANGLE = 3.3871 DIHED = 9.6613 1-4 NB = 4.7106 1-4 EEL = 47.8097 VDWAALS = -377.2229 EELEC = -1507.7103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3510E-02 ------------------------------------------------------------------------------ NSTEP = 5 TIME(PS) = 0.010 TEMP(K) = 107.02 PRESS = 0.0 Etot = -1437.8494 EKtot = 386.3157 EPtot = -1824.1650 BOND = 0.9256 ANGLE = 3.6588 DIHED = 9.7326 1-4 NB = 4.5078 1-4 EEL = 47.3096 VDWAALS = -377.6285 EELEC = -1512.6709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3047E-02 ------------------------------------------------------------------------------ NSTEP = 6 TIME(PS) = 0.012 TEMP(K) = 109.56 PRESS = 0.0 Etot = -1436.4012 EKtot = 395.4808 EPtot = -1831.8821 BOND = 1.2268 ANGLE = 3.1489 DIHED = 9.8138 1-4 NB = 4.2965 1-4 EEL = 46.8079 VDWAALS = -377.8499 EELEC = -1519.3260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2594E-02 ------------------------------------------------------------------------------ NSTEP = 7 TIME(PS) = 0.014 TEMP(K) = 112.69 PRESS = 0.0 Etot = -1434.9408 EKtot = 406.7760 EPtot = -1841.7168 BOND = 1.4852 ANGLE = 2.3761 DIHED = 9.8864 1-4 NB = 4.0970 1-4 EEL = 46.3531 VDWAALS = -377.8957 EELEC = -1528.0187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1940E-02 ------------------------------------------------------------------------------ NSTEP = 8 TIME(PS) = 0.016 TEMP(K) = 116.39 PRESS = 0.0 Etot = -1433.4835 EKtot = 420.1228 EPtot = -1853.6063 BOND = 1.5995 ANGLE = 1.9087 DIHED = 9.9358 1-4 NB = 3.9108 1-4 EEL = 45.9951 VDWAALS = -377.8018 EELEC = -1539.1544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1284E-02 ------------------------------------------------------------------------------ NSTEP = 9 TIME(PS) = 0.018 TEMP(K) = 120.70 PRESS = 0.0 Etot = -1432.0557 EKtot = 435.7117 EPtot = -1867.7674 BOND = 1.5632 ANGLE = 1.9368 DIHED = 9.9502 1-4 NB = 3.7290 1-4 EEL = 45.7774 VDWAALS = -377.6159 EELEC = -1553.1080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9100E-03 ------------------------------------------------------------------------------ NSTEP = 10 TIME(PS) = 0.020 TEMP(K) = 125.76 PRESS = 0.0 Etot = -1430.6519 EKtot = 453.9664 EPtot = -1884.6183 BOND = 1.5138 ANGLE = 2.1803 DIHED = 9.9248 1-4 NB = 3.5422 1-4 EEL = 45.7240 VDWAALS = -377.4291 EELEC = -1570.0744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3860E-03 ------------------------------------------------------------------------------ NSTEP = 11 TIME(PS) = 0.022 TEMP(K) = 131.64 PRESS = 0.0 Etot = -1429.3277 EKtot = 475.1912 EPtot = -1904.5190 BOND = 1.5974 ANGLE = 2.3014 DIHED = 9.8673 1-4 NB = 3.3429 1-4 EEL = 45.8270 VDWAALS = -377.3205 EELEC = -1590.1345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1981E-04 ------------------------------------------------------------------------------ NSTEP = 12 TIME(PS) = 0.024 TEMP(K) = 138.29 PRESS = 0.0 Etot = -1428.0975 EKtot = 499.2022 EPtot = -1927.2997 BOND = 1.8005 ANGLE = 2.3792 DIHED = 9.7954 1-4 NB = 3.1282 1-4 EEL = 46.0398 VDWAALS = -377.3207 EELEC = -1613.1221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2125E-03 ------------------------------------------------------------------------------ NSTEP = 13 TIME(PS) = 0.026 TEMP(K) = 145.55 PRESS = 0.0 Etot = -1426.9059 EKtot = 525.4063 EPtot = -1952.3122 BOND = 1.9504 ANGLE = 2.7859 DIHED = 9.7280 1-4 NB = 2.9060 1-4 EEL = 46.2832 VDWAALS = -377.3841 EELEC = -1638.5816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5255E-03 ------------------------------------------------------------------------------ NSTEP = 14 TIME(PS) = 0.028 TEMP(K) = 153.26 PRESS = 0.0 Etot = -1425.7805 EKtot = 553.2239 EPtot = -1979.0044 BOND = 1.9034 ANGLE = 3.5912 DIHED = 9.6789 1-4 NB = 2.6944 1-4 EEL = 46.4644 VDWAALS = -377.4268 EELEC = -1665.9100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5803E-03 ------------------------------------------------------------------------------ NSTEP = 15 TIME(PS) = 0.030 TEMP(K) = 161.30 PRESS = 0.0 Etot = -1424.7159 EKtot = 582.2613 EPtot = -2006.9772 BOND = 1.7214 ANGLE = 4.3104 DIHED = 9.6548 1-4 NB = 2.5100 1-4 EEL = 46.5034 VDWAALS = -377.3890 EELEC = -1694.2883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6844E-03 ------------------------------------------------------------------------------ NSTEP = 16 TIME(PS) = 0.032 TEMP(K) = 169.55 PRESS = 0.0 Etot = -1423.7512 EKtot = 612.0289 EPtot = -2035.7801 BOND = 1.6291 ANGLE = 4.3669 DIHED = 9.6577 1-4 NB = 2.3597 1-4 EEL = 46.3580 VDWAALS = -377.2487 EELEC = -1722.9028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7197E-03 ------------------------------------------------------------------------------ NSTEP = 17 TIME(PS) = 0.034 TEMP(K) = 177.75 PRESS = 0.0 Etot = -1422.8701 EKtot = 641.6452 EPtot = -2064.5152 BOND = 1.7965 ANGLE = 3.7345 DIHED = 9.6871 1-4 NB = 2.2407 1-4 EEL = 46.0376 VDWAALS = -377.0058 EELEC = -1751.0058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7477E-03 ------------------------------------------------------------------------------ NSTEP = 18 TIME(PS) = 0.036 TEMP(K) = 185.61 PRESS = 0.0 Etot = -1422.0300 EKtot = 669.9923 EPtot = -2092.0223 BOND = 2.1827 ANGLE = 3.0302 DIHED = 9.7394 1-4 NB = 2.1463 1-4 EEL = 45.5968 VDWAALS = -376.6684 EELEC = -1778.0492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7755E-03 ------------------------------------------------------------------------------ NSTEP = 19 TIME(PS) = 0.038 TEMP(K) = 192.88 PRESS = 0.0 Etot = -1421.1871 EKtot = 696.2625 EPtot = -2117.4497 BOND = 2.5901 ANGLE = 2.9423 DIHED = 9.8051 1-4 NB = 2.0704 1-4 EEL = 45.1144 VDWAALS = -376.2462 EELEC = -1803.7257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8433E-03 ------------------------------------------------------------------------------ NSTEP = 20 TIME(PS) = 0.040 TEMP(K) = 199.57 PRESS = 0.0 Etot = -1420.3603 EKtot = 720.3975 EPtot = -2140.7578 BOND = 2.8372 ANGLE = 3.5682 DIHED = 9.8719 1-4 NB = 2.0100 1-4 EEL = 44.6661 VDWAALS = -375.7618 EELEC = -1827.9494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8731E-03 ------------------------------------------------------------------------------ NSTEP = 21 TIME(PS) = 0.042 TEMP(K) = 205.82 PRESS = 0.0 Etot = -1419.6008 EKtot = 742.9591 EPtot = -2162.5599 BOND = 2.8656 ANGLE = 4.3457 DIHED = 9.9329 1-4 NB = 1.9634 1-4 EEL = 44.3045 VDWAALS = -375.2296 EELEC = -1850.7424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7396E-03 ------------------------------------------------------------------------------ NSTEP = 22 TIME(PS) = 0.044 TEMP(K) = 211.78 PRESS = 0.0 Etot = -1418.9472 EKtot = 764.4580 EPtot = -2183.4052 BOND = 2.7195 ANGLE = 4.6685 DIHED = 9.9956 1-4 NB = 1.9269 1-4 EEL = 44.0491 VDWAALS = -374.6801 EELEC = -1872.0846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5630E-03 ------------------------------------------------------------------------------ NSTEP = 23 TIME(PS) = 0.046 TEMP(K) = 217.40 PRESS = 0.0 Etot = -1418.3576 EKtot = 784.7541 EPtot = -2203.1117 BOND = 2.4763 ANGLE = 4.5231 DIHED = 10.0807 1-4 NB = 1.8960 1-4 EEL = 43.8880 VDWAALS = -374.1111 EELEC = -1891.8647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5626E-03 ------------------------------------------------------------------------------ NSTEP = 24 TIME(PS) = 0.048 TEMP(K) = 222.49 PRESS = 0.0 Etot = -1417.8036 EKtot = 803.1466 EPtot = -2220.9501 BOND = 2.2138 ANGLE = 4.4552 DIHED = 10.2064 1-4 NB = 1.8692 1-4 EEL = 43.7882 VDWAALS = -373.5128 EELEC = -1909.9702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5524E-03 ------------------------------------------------------------------------------ NSTEP = 25 TIME(PS) = 0.050 TEMP(K) = 226.91 PRESS = 0.0 Etot = -1417.2215 EKtot = 819.0978 EPtot = -2236.3193 BOND = 1.9984 ANGLE = 4.9504 DIHED = 10.3675 1-4 NB = 1.8530 1-4 EEL = 43.7099 VDWAALS = -372.8495 EELEC = -1926.3489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5308E-03 ------------------------------------------------------------------------------ NSTEP = 26 TIME(PS) = 0.052 TEMP(K) = 230.74 PRESS = 0.0 Etot = -1416.6091 EKtot = 832.9176 EPtot = -2249.5267 BOND = 1.8583 ANGLE = 5.9022 DIHED = 10.5273 1-4 NB = 1.8575 1-4 EEL = 43.6208 VDWAALS = -372.1041 EELEC = -1941.1887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5166E-03 ------------------------------------------------------------------------------ NSTEP = 27 TIME(PS) = 0.054 TEMP(K) = 234.30 PRESS = 0.0 Etot = -1416.0123 EKtot = 845.7624 EPtot = -2261.7747 BOND = 1.7722 ANGLE = 6.6665 DIHED = 10.6360 1-4 NB = 1.8889 1-4 EEL = 43.5111 VDWAALS = -371.2596 EELEC = -1954.9898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-03 ------------------------------------------------------------------------------ NSTEP = 28 TIME(PS) = 0.056 TEMP(K) = 237.95 PRESS = 0.0 Etot = -1415.4893 EKtot = 858.9448 EPtot = -2274.4340 BOND = 1.7238 ANGLE = 6.6058 DIHED = 10.6597 1-4 NB = 1.9475 1-4 EEL = 43.3999 VDWAALS = -370.3134 EELEC = -1968.4573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4328E-03 ------------------------------------------------------------------------------ NSTEP = 29 TIME(PS) = 0.058 TEMP(K) = 241.89 PRESS = 0.0 Etot = -1415.0293 EKtot = 873.1739 EPtot = -2288.2033 BOND = 1.7657 ANGLE = 5.6239 DIHED = 10.5985 1-4 NB = 2.0329 1-4 EEL = 43.3312 VDWAALS = -369.2504 EELEC = -1982.3052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5426E-03 ------------------------------------------------------------------------------ NSTEP = 30 TIME(PS) = 0.060 TEMP(K) = 246.10 PRESS = 0.0 Etot = -1414.6523 EKtot = 888.3692 EPtot = -2303.0215 BOND = 1.9770 ANGLE = 4.2697 DIHED = 10.4818 1-4 NB = 2.1460 1-4 EEL = 43.3571 VDWAALS = -368.0559 EELEC = -1997.1972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4098E-03 ------------------------------------------------------------------------------ NSTEP = 31 TIME(PS) = 0.062 TEMP(K) = 250.47 PRESS = 0.0 Etot = -1414.2677 EKtot = 904.1457 EPtot = -2318.4134 BOND = 2.3253 ANGLE = 3.3256 DIHED = 10.3501 1-4 NB = 2.2831 1-4 EEL = 43.5148 VDWAALS = -366.7088 EELEC = -2013.5036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3893E-03 ------------------------------------------------------------------------------ NSTEP = 32 TIME(PS) = 0.064 TEMP(K) = 255.00 PRESS = 0.0 Etot = -1413.8895 EKtot = 920.4806 EPtot = -2334.3700 BOND = 2.6142 ANGLE = 3.1563 DIHED = 10.2358 1-4 NB = 2.4280 1-4 EEL = 43.8112 VDWAALS = -365.2070 EELEC = -2031.4085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3854E-03 ------------------------------------------------------------------------------ NSTEP = 33 TIME(PS) = 0.066 TEMP(K) = 259.81 PRESS = 0.0 Etot = -1413.5558 EKtot = 937.8527 EPtot = -2351.4085 BOND = 2.6327 ANGLE = 3.3881 DIHED = 10.1553 1-4 NB = 2.5528 1-4 EEL = 44.2212 VDWAALS = -363.5314 EELEC = -2050.8272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3150E-03 ------------------------------------------------------------------------------ NSTEP = 34 TIME(PS) = 0.068 TEMP(K) = 265.01 PRESS = 0.0 Etot = -1413.3176 EKtot = 956.6161 EPtot = -2369.9337 BOND = 2.3610 ANGLE = 3.3500 DIHED = 10.1107 1-4 NB = 2.6368 1-4 EEL = 44.7011 VDWAALS = -361.6997 EELEC = -2071.3937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2930E-03 ------------------------------------------------------------------------------ NSTEP = 35 TIME(PS) = 0.070 TEMP(K) = 270.46 PRESS = 0.0 Etot = -1413.1830 EKtot = 976.3006 EPtot = -2389.4836 BOND = 1.9758 ANGLE = 2.8541 DIHED = 10.0958 1-4 NB = 2.6873 1-4 EEL = 45.2054 VDWAALS = -359.6912 EELEC = -2092.6108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1487E-03 ------------------------------------------------------------------------------ NSTEP = 36 TIME(PS) = 0.072 TEMP(K) = 275.85 PRESS = 0.0 Etot = -1413.0549 EKtot = 995.7492 EPtot = -2408.8041 BOND = 1.6377 ANGLE = 2.3708 DIHED = 10.1001 1-4 NB = 2.7356 1-4 EEL = 45.6973 VDWAALS = -357.4444 EELEC = -2113.9010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1183E-03 ------------------------------------------------------------------------------ NSTEP = 37 TIME(PS) = 0.074 TEMP(K) = 280.90 PRESS = 0.0 Etot = -1412.8928 EKtot = 1013.9839 EPtot = -2426.8767 BOND = 1.3422 ANGLE = 2.3873 DIHED = 10.1120 1-4 NB = 2.8102 1-4 EEL = 46.1485 VDWAALS = -354.8783 EELEC = -2134.7987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2326E-03 ------------------------------------------------------------------------------ NSTEP = 38 TIME(PS) = 0.076 TEMP(K) = 285.55 PRESS = 0.0 Etot = -1412.7647 EKtot = 1030.7618 EPtot = -2443.5265 BOND = 1.0274 ANGLE = 2.7952 DIHED = 10.1216 1-4 NB = 2.9206 1-4 EEL = 46.5380 VDWAALS = -351.9133 EELEC = -2155.0161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1493E-03 ------------------------------------------------------------------------------ NSTEP = 39 TIME(PS) = 0.078 TEMP(K) = 289.86 PRESS = 0.0 Etot = -1412.6774 EKtot = 1046.3012 EPtot = -2458.9786 BOND = 0.7561 ANGLE = 3.0515 DIHED = 10.1229 1-4 NB = 3.0616 1-4 EEL = 46.8532 VDWAALS = -348.4885 EELEC = -2174.3354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7784E-04 ------------------------------------------------------------------------------ NSTEP = 40 TIME(PS) = 0.080 TEMP(K) = 293.86 PRESS = 0.0 Etot = -1412.5972 EKtot = 1060.7616 EPtot = -2473.3588 BOND = 0.6782 ANGLE = 2.8087 DIHED = 10.1147 1-4 NB = 3.2221 1-4 EEL = 47.0954 VDWAALS = -344.5506 EELEC = -2192.7273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1972E-03 ------------------------------------------------------------------------------ A V E R A G E S O V E R 40 S T E P S NSTEP = 40 TIME(PS) = 0.080 TEMP(K) = 194.41 PRESS = 0.0 Etot = -1421.7836 EKtot = 701.7566 EPtot = -2123.5402 BOND = 1.7035 ANGLE = 3.4200 DIHED = 10.0104 1-4 NB = 2.8947 1-4 EEL = 45.5316 VDWAALS = -370.9264 EELEC = -1816.1740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9383E-03 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 40 TIME(PS) = 0.080 TEMP(K) = 62.80 PRESS = 0.0 Etot = 9.7979 EKtot = 226.6851 EPtot = 219.1483 BOND = 0.7132 ANGLE = 1.3367 DIHED = 0.2937 1-4 NB = 0.9696 1-4 EEL = 1.5339 VDWAALS = 8.8720 EELEC = 226.0362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1030E-02 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines: | | Routine Sec % | ------------------------------ | Nonbond 1.52 96.94 | Bond 0.00 0.00 | Angle 0.00 0.00 | Dihedral 0.00 0.19 | Shake 0.01 0.38 | RunMD 0.04 2.49 | Other 0.00 0.00 | ------------------------------ | Total 1.57 | PME Nonbond Pairlist CPU Time: | | Routine Sec % | --------------------------------- | Set Up Cit 0.00 0.19 | Build List 0.20 12.56 | --------------------------------- | Total 0.20 12.75 | PME Direct Force CPU Time: | | Routine Sec % | --------------------------------- | NonBonded Calc 0.90 57.17 | Exclude Masked 0.02 1.02 | Other 0.01 0.57 | --------------------------------- | Total 0.92 58.76 | PME Reciprocal Force CPU Time: | | Routine Sec % | --------------------------------- | 1D bspline 0.02 1.27 | Grid Charges 0.02 1.59 | Scalar Sum 0.19 12.24 | Gradient Sum 0.03 1.98 | FFT 0.13 8.35 | --------------------------------- | Total 0.40 25.43 | Final Performance Info: | ----------------------------------------------------- | Average timings for last 40 steps: | Elapsed(s) = 1.58 Per Step(ms) = 39.38 | ns/day = 4.39 seconds/ns = 19691.42 | | Average timings for all steps: | Elapsed(s) = 1.58 Per Step(ms) = 39.38 | ns/day = 4.39 seconds/ns = 19691.42 | ----------------------------------------------------- | Setup CPU time: 0.07 seconds | NonSetup CPU time: 1.57 seconds | Total CPU time: 1.64 seconds 0.00 hours | Setup wall time: 0 seconds | NonSetup wall time: 2 seconds | Total wall time: 2 seconds 0.00 hours