------------------------------------------------------- Amber 14 SANDER 2014 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 11 | Run on 04/15/2011 at 13:35:09 | 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_box_nvt.CPU | INPCRD: tip5p_box.inpcrd | PARM: tip5p_box.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 = 15.759 | 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 = 3987 NTYPES = 10 NBONH = 2391 MBONA = 1595 NTHETH = 25 MTHETA = 11 NPHIH = 42 MPHIA = 24 NHPARM = 0 NPARM = 0 NNB = 8822 NRES = 796 NBONA = 1595 NTHETA = 11 NPHIA = 24 NUMBND = 11 NUMANG = 16 NPTRA = 19 NATYP = 10 NPHB = 1 IFBOX = 1 NMXRS = 10 IFCAP = 0 NEXTRA = 1586 NCOPY = 0 | Coordinate Index Table dimensions: 6 6 5 | Direct force subcell size = 5.5623 6.1294 6.3036 BOX TYPE: RECTILINEAR -------------------------------------------------------------------------------- 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 = 33.374 Box Y = 36.776 Box Z = 31.518 Alpha = 90.000 Beta = 90.000 Gamma = 90.000 NFFT1 = 36 NFFT2 = 40 NFFT3 = 32 Cutoff= 10.000 Tol =0.100E-04 Ewald Coefficient = 0.27511 Interpolation order = 4 | EXTRA_PTS, trim_bonds: num bonds BEFORE trim = 2391 0 | EXTRA_PTS, trim_bonds: num bonds AFTER trim = 2391 0 | EXTRA_PTS, trim_bonds: num bonds BEFORE trim = 1595 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: 793 Sum of charges from parm topology file = 0.00000000 Forcing neutrality... | Dynamic Memory, Types Used: | Reals 252793 | Integers 214045 | Nonbonded Pairs Initial Allocation: 1205967 -------------------------------------------------------------------------------- 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) = 150.54 PRESS = 0.0 Etot = -2351.8461 EKtot = 719.2918 EPtot = -3071.1378 BOND = 0.0206 ANGLE = 0.3620 DIHED = 9.7440 1-4 NB = 5.0157 1-4 EEL = 48.9355 VDWAALS = -594.2821 EELEC = -2540.9335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3386E-02 ------------------------------------------------------------------------------ NSTEP = 1 TIME(PS) = 0.002 TEMP(K) = 111.92 PRESS = 0.0 Etot = -2536.3411 EKtot = 534.7968 EPtot = -3071.1378 BOND = 0.0206 ANGLE = 0.3620 DIHED = 9.7440 1-4 NB = 5.0157 1-4 EEL = 48.9355 VDWAALS = -594.2821 EELEC = -2540.9335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3386E-02 ------------------------------------------------------------------------------ NSTEP = 2 TIME(PS) = 0.004 TEMP(K) = 98.85 PRESS = 0.0 Etot = -2599.0722 EKtot = 472.3453 EPtot = -3071.4175 BOND = 0.1541 ANGLE = 0.6353 DIHED = 9.8608 1-4 NB = 4.9837 1-4 EEL = 48.7062 VDWAALS = -594.6249 EELEC = -2541.1327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4367E-02 ------------------------------------------------------------------------------ NSTEP = 3 TIME(PS) = 0.006 TEMP(K) = 98.84 PRESS = 0.0 Etot = -2597.1604 EKtot = 472.2718 EPtot = -3069.4321 BOND = 0.3808 ANGLE = 1.5951 DIHED = 10.0182 1-4 NB = 4.8683 1-4 EEL = 48.4614 VDWAALS = -595.1773 EELEC = -2539.5786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-02 ------------------------------------------------------------------------------ NSTEP = 4 TIME(PS) = 0.008 TEMP(K) = 98.72 PRESS = 0.0 Etot = -2595.1588 EKtot = 471.6964 EPtot = -3066.8552 BOND = 0.4881 ANGLE = 2.7276 DIHED = 10.1590 1-4 NB = 4.6834 1-4 EEL = 48.2421 VDWAALS = -595.6769 EELEC = -2537.4786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-02 ------------------------------------------------------------------------------ NSTEP = 5 TIME(PS) = 0.010 TEMP(K) = 98.69 PRESS = 0.0 Etot = -2593.1116 EKtot = 471.5665 EPtot = -3064.6781 BOND = 0.4694 ANGLE = 3.4363 DIHED = 10.2322 1-4 NB = 4.4526 1-4 EEL = 48.0443 VDWAALS = -595.9861 EELEC = -2535.3268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4336E-02 ------------------------------------------------------------------------------ NSTEP = 6 TIME(PS) = 0.012 TEMP(K) = 98.90 PRESS = 0.0 Etot = -2591.0681 EKtot = 472.5519 EPtot = -3063.6200 BOND = 0.4829 ANGLE = 3.4876 DIHED = 10.2170 1-4 NB = 4.2022 1-4 EEL = 47.8278 VDWAALS = -596.0827 EELEC = -2533.7546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3796E-02 ------------------------------------------------------------------------------ NSTEP = 7 TIME(PS) = 0.014 TEMP(K) = 99.40 PRESS = 0.0 Etot = -2588.9956 EKtot = 474.9622 EPtot = -3063.9578 BOND = 0.6532 ANGLE = 3.1656 DIHED = 10.1286 1-4 NB = 3.9581 1-4 EEL = 47.5422 VDWAALS = -595.9966 EELEC = -2533.4089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3049E-02 ------------------------------------------------------------------------------ NSTEP = 8 TIME(PS) = 0.016 TEMP(K) = 100.25 PRESS = 0.0 Etot = -2586.9195 EKtot = 479.0231 EPtot = -3065.9426 BOND = 0.9610 ANGLE = 3.0054 DIHED = 10.0058 1-4 NB = 3.7423 1-4 EEL = 47.1597 VDWAALS = -595.7822 EELEC = -2535.0346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2402E-02 ------------------------------------------------------------------------------ NSTEP = 9 TIME(PS) = 0.018 TEMP(K) = 101.56 PRESS = 0.0 Etot = -2584.8112 EKtot = 485.2601 EPtot = -3070.0713 BOND = 1.2985 ANGLE = 3.2669 DIHED = 9.8893 1-4 NB = 3.5676 1-4 EEL = 46.6978 VDWAALS = -595.5126 EELEC = -2539.2789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1715E-02 ------------------------------------------------------------------------------ NSTEP = 10 TIME(PS) = 0.020 TEMP(K) = 103.51 PRESS = 0.0 Etot = -2582.7262 EKtot = 494.5863 EPtot = -3077.3125 BOND = 1.5798 ANGLE = 3.6403 DIHED = 9.8084 1-4 NB = 3.4328 1-4 EEL = 46.2207 VDWAALS = -595.2709 EELEC = -2546.7235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1117E-02 ------------------------------------------------------------------------------ NSTEP = 11 TIME(PS) = 0.022 TEMP(K) = 106.27 PRESS = 0.0 Etot = -2580.7267 EKtot = 507.8014 EPtot = -3088.5281 BOND = 1.7986 ANGLE = 3.6089 DIHED = 9.7809 1-4 NB = 3.3251 1-4 EEL = 45.8162 VDWAALS = -595.1110 EELEC = -2557.7467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6399E-03 ------------------------------------------------------------------------------ NSTEP = 12 TIME(PS) = 0.024 TEMP(K) = 109.85 PRESS = 0.0 Etot = -2578.8033 EKtot = 524.8872 EPtot = -3103.6905 BOND = 2.0166 ANGLE = 3.1500 DIHED = 9.8180 1-4 NB = 3.2314 1-4 EEL = 45.5597 VDWAALS = -595.0166 EELEC = -2572.4497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1431E-03 ------------------------------------------------------------------------------ NSTEP = 13 TIME(PS) = 0.026 TEMP(K) = 114.05 PRESS = 0.0 Etot = -2576.9284 EKtot = 544.9750 EPtot = -3121.9034 BOND = 2.2909 ANGLE = 2.8835 DIHED = 9.9244 1-4 NB = 3.1439 1-4 EEL = 45.4813 VDWAALS = -594.9125 EELEC = -2590.7151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2070E-03 ------------------------------------------------------------------------------ NSTEP = 14 TIME(PS) = 0.028 TEMP(K) = 118.71 PRESS = 0.0 Etot = -2575.0388 EKtot = 567.1995 EPtot = -3142.2383 BOND = 2.5756 ANGLE = 3.3589 DIHED = 10.0920 1-4 NB = 3.0556 1-4 EEL = 45.5525 VDWAALS = -594.7288 EELEC = -2612.1442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5212E-03 ------------------------------------------------------------------------------ NSTEP = 15 TIME(PS) = 0.030 TEMP(K) = 123.79 PRESS = 0.0 Etot = -2573.1680 EKtot = 591.4860 EPtot = -3164.6540 BOND = 2.7146 ANGLE = 4.3111 DIHED = 10.2961 1-4 NB = 2.9538 1-4 EEL = 45.6974 VDWAALS = -594.4277 EELEC = -2636.1994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7627E-03 ------------------------------------------------------------------------------ NSTEP = 16 TIME(PS) = 0.032 TEMP(K) = 129.40 PRESS = 0.0 Etot = -2571.3985 EKtot = 618.2793 EPtot = -3189.6778 BOND = 2.5927 ANGLE = 4.8630 DIHED = 10.5007 1-4 NB = 2.8255 1-4 EEL = 45.8193 VDWAALS = -593.9947 EELEC = -2662.2843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8812E-03 ------------------------------------------------------------------------------ NSTEP = 17 TIME(PS) = 0.034 TEMP(K) = 135.51 PRESS = 0.0 Etot = -2569.7534 EKtot = 647.5126 EPtot = -3217.2661 BOND = 2.2916 ANGLE = 4.5123 DIHED = 10.6710 1-4 NB = 2.6721 1-4 EEL = 45.8326 VDWAALS = -593.4438 EELEC = -2689.8018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1035E-02 ------------------------------------------------------------------------------ NSTEP = 18 TIME(PS) = 0.036 TEMP(K) = 141.92 PRESS = 0.0 Etot = -2568.2063 EKtot = 678.1141 EPtot = -3246.3204 BOND = 2.0271 ANGLE = 3.7462 DIHED = 10.7861 1-4 NB = 2.5147 1-4 EEL = 45.6884 VDWAALS = -592.7821 EELEC = -2718.3007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1088E-02 ------------------------------------------------------------------------------ NSTEP = 19 TIME(PS) = 0.038 TEMP(K) = 148.32 PRESS = 0.0 Etot = -2566.6826 EKtot = 708.7135 EPtot = -3275.3960 BOND = 1.9119 ANGLE = 3.5316 DIHED = 10.8433 1-4 NB = 2.3787 1-4 EEL = 45.3858 VDWAALS = -592.0305 EELEC = -2747.4169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1070E-02 ------------------------------------------------------------------------------ NSTEP = 20 TIME(PS) = 0.040 TEMP(K) = 154.60 PRESS = 0.0 Etot = -2565.1501 EKtot = 738.7087 EPtot = -3303.8588 BOND = 1.8502 ANGLE = 4.2668 DIHED = 10.8541 1-4 NB = 2.2732 1-4 EEL = 44.9684 VDWAALS = -591.2172 EELEC = -2776.8543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1112E-02 ------------------------------------------------------------------------------ NSTEP = 21 TIME(PS) = 0.042 TEMP(K) = 160.82 PRESS = 0.0 Etot = -2563.6824 EKtot = 768.4102 EPtot = -3332.0926 BOND = 1.7205 ANGLE = 5.4140 DIHED = 10.8379 1-4 NB = 2.1886 1-4 EEL = 44.5068 VDWAALS = -590.3756 EELEC = -2806.3849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1144E-02 ------------------------------------------------------------------------------ NSTEP = 22 TIME(PS) = 0.044 TEMP(K) = 167.05 PRESS = 0.0 Etot = -2562.3155 EKtot = 798.1782 EPtot = -3360.4938 BOND = 1.5958 ANGLE = 6.1681 DIHED = 10.8163 1-4 NB = 2.1127 1-4 EEL = 44.0769 VDWAALS = -589.5265 EELEC = -2835.7371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1260E-02 ------------------------------------------------------------------------------ NSTEP = 23 TIME(PS) = 0.046 TEMP(K) = 173.22 PRESS = 0.0 Etot = -2561.0616 EKtot = 827.7040 EPtot = -3388.7656 BOND = 1.6666 ANGLE = 6.2897 DIHED = 10.8085 1-4 NB = 2.0470 1-4 EEL = 43.7403 VDWAALS = -588.6504 EELEC = -2864.6673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1241E-02 ------------------------------------------------------------------------------ NSTEP = 24 TIME(PS) = 0.048 TEMP(K) = 179.20 PRESS = 0.0 Etot = -2559.8502 EKtot = 856.2450 EPtot = -3416.0952 BOND = 1.9477 ANGLE = 6.1748 DIHED = 10.8272 1-4 NB = 2.0050 1-4 EEL = 43.5332 VDWAALS = -587.7169 EELEC = -2892.8662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1220E-02 ------------------------------------------------------------------------------ NSTEP = 25 TIME(PS) = 0.050 TEMP(K) = 184.87 PRESS = 0.0 Etot = -2558.6773 EKtot = 883.3308 EPtot = -3442.0080 BOND = 2.1835 ANGLE = 6.2673 DIHED = 10.8740 1-4 NB = 2.0008 1-4 EEL = 43.4679 VDWAALS = -586.6843 EELEC = -2920.1174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1110E-02 ------------------------------------------------------------------------------ NSTEP = 26 TIME(PS) = 0.052 TEMP(K) = 190.25 PRESS = 0.0 Etot = -2557.5404 EKtot = 909.0437 EPtot = -3466.5841 BOND = 2.1316 ANGLE = 6.5841 DIHED = 10.9370 1-4 NB = 2.0401 1-4 EEL = 43.5420 VDWAALS = -585.5200 EELEC = -2946.2987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1012E-02 ------------------------------------------------------------------------------ NSTEP = 27 TIME(PS) = 0.054 TEMP(K) = 195.42 PRESS = 0.0 Etot = -2556.4582 EKtot = 933.7741 EPtot = -3490.2323 BOND = 1.8670 ANGLE = 6.7518 DIHED = 10.9934 1-4 NB = 2.1175 1-4 EEL = 43.7452 VDWAALS = -584.2060 EELEC = -2971.5012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9122E-03 ------------------------------------------------------------------------------ NSTEP = 28 TIME(PS) = 0.056 TEMP(K) = 200.48 PRESS = 0.0 Etot = -2555.4324 EKtot = 957.9565 EPtot = -3513.3890 BOND = 1.6932 ANGLE = 6.3618 DIHED = 11.0199 1-4 NB = 2.2162 1-4 EEL = 44.0628 VDWAALS = -582.7150 EELEC = -2996.0278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7597E-03 ------------------------------------------------------------------------------ NSTEP = 29 TIME(PS) = 0.058 TEMP(K) = 205.51 PRESS = 0.0 Etot = -2554.4679 EKtot = 981.9575 EPtot = -3536.4254 BOND = 1.7723 ANGLE = 5.3532 DIHED = 11.0004 1-4 NB = 2.3118 1-4 EEL = 44.4726 VDWAALS = -581.0379 EELEC = -3020.2977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6232E-03 ------------------------------------------------------------------------------ NSTEP = 30 TIME(PS) = 0.060 TEMP(K) = 210.53 PRESS = 0.0 Etot = -2553.5738 EKtot = 1005.9543 EPtot = -3559.5281 BOND = 1.9612 ANGLE = 4.1770 DIHED = 10.9277 1-4 NB = 2.3863 1-4 EEL = 44.9390 VDWAALS = -579.1564 EELEC = -3044.7630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-03 ------------------------------------------------------------------------------ NSTEP = 31 TIME(PS) = 0.062 TEMP(K) = 215.54 PRESS = 0.0 Etot = -2552.7112 EKtot = 1029.9055 EPtot = -3582.6167 BOND = 2.0396 ANGLE = 3.4922 DIHED = 10.7997 1-4 NB = 2.4396 1-4 EEL = 45.4106 VDWAALS = -577.0583 EELEC = -3069.7402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4270E-03 ------------------------------------------------------------------------------ NSTEP = 32 TIME(PS) = 0.064 TEMP(K) = 220.54 PRESS = 0.0 Etot = -2551.9020 EKtot = 1053.7988 EPtot = -3605.7008 BOND = 1.9823 ANGLE = 3.5578 DIHED = 10.6183 1-4 NB = 2.4840 1-4 EEL = 45.8274 VDWAALS = -574.7355 EELEC = -3095.4351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2428E-03 ------------------------------------------------------------------------------ NSTEP = 33 TIME(PS) = 0.066 TEMP(K) = 225.59 PRESS = 0.0 Etot = -2551.1085 EKtot = 1077.9067 EPtot = -3629.0152 BOND = 1.9284 ANGLE = 3.9785 DIHED = 10.3957 1-4 NB = 2.5333 1-4 EEL = 46.1368 VDWAALS = -572.1834 EELEC = -3121.8045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1715E-03 ------------------------------------------------------------------------------ NSTEP = 34 TIME(PS) = 0.068 TEMP(K) = 230.77 PRESS = 0.0 Etot = -2550.3808 EKtot = 1102.6451 EPtot = -3653.0259 BOND = 1.9552 ANGLE = 4.1437 DIHED = 10.1617 1-4 NB = 2.6002 1-4 EEL = 46.3148 VDWAALS = -569.3843 EELEC = -3148.8171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1195E-03 ------------------------------------------------------------------------------ NSTEP = 35 TIME(PS) = 0.070 TEMP(K) = 236.10 PRESS = 0.0 Etot = -2549.7427 EKtot = 1128.1406 EPtot = -3677.8833 BOND = 1.9865 ANGLE = 3.8629 DIHED = 9.9640 1-4 NB = 2.6993 1-4 EEL = 46.3790 VDWAALS = -566.3012 EELEC = -3176.4738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7984E-04 ------------------------------------------------------------------------------ NSTEP = 36 TIME(PS) = 0.072 TEMP(K) = 241.52 PRESS = 0.0 Etot = -2549.1836 EKtot = 1154.0134 EPtot = -3703.1970 BOND = 1.9185 ANGLE = 3.5092 DIHED = 9.8560 1-4 NB = 2.8460 1-4 EEL = 46.3881 VDWAALS = -562.8670 EELEC = -3204.8479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6630E-05 ------------------------------------------------------------------------------ NSTEP = 37 TIME(PS) = 0.074 TEMP(K) = 246.89 PRESS = 0.0 Etot = -2548.6648 EKtot = 1179.6669 EPtot = -3728.3317 BOND = 1.7469 ANGLE = 3.5702 DIHED = 9.8743 1-4 NB = 3.0507 1-4 EEL = 46.4250 VDWAALS = -559.0003 EELEC = -3233.9983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9483E-04 ------------------------------------------------------------------------------ NSTEP = 38 TIME(PS) = 0.076 TEMP(K) = 252.15 PRESS = 0.0 Etot = -2548.1522 EKtot = 1204.8261 EPtot = -3752.9783 BOND = 1.5399 ANGLE = 4.0772 DIHED = 10.0194 1-4 NB = 3.3100 1-4 EEL = 46.5690 VDWAALS = -554.6076 EELEC = -3263.8863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1445E-03 ------------------------------------------------------------------------------ NSTEP = 39 TIME(PS) = 0.078 TEMP(K) = 257.36 PRESS = 0.0 Etot = -2547.6860 EKtot = 1229.7173 EPtot = -3777.4034 BOND = 1.3425 ANGLE = 4.5074 DIHED = 10.2564 1-4 NB = 3.6005 1-4 EEL = 46.8657 VDWAALS = -549.5863 EELEC = -3294.3896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2105E-03 ------------------------------------------------------------------------------ NSTEP = 40 TIME(PS) = 0.080 TEMP(K) = 262.56 PRESS = 0.0 Etot = -2547.3029 EKtot = 1254.5881 EPtot = -3801.8909 BOND = 1.1527 ANGLE = 4.3485 DIHED = 10.5324 1-4 NB = 3.8847 1-4 EEL = 47.3054 VDWAALS = -543.8563 EELEC = -3325.2583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1603E-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) = 163.74 PRESS = 0.0 Etot = -2566.5279 EKtot = 782.3625 EPtot = -3348.8904 BOND = 1.6173 ANGLE = 4.0536 DIHED = 10.3788 1-4 NB = 3.0539 1-4 EEL = 45.9337 VDWAALS = -584.4307 EELEC = -2829.4969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1315E-02 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 40 TIME(PS) = 0.080 TEMP(K) = 55.02 PRESS = 0.0 Etot = 16.4455 EKtot = 262.8743 EPtot = 249.0188 BOND = 0.6713 ANGLE = 1.4455 DIHED = 0.4275 1-4 NB = 0.8808 1-4 EEL = 1.4717 VDWAALS = 14.1040 EELEC = 262.1487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1385E-02 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines: | | Routine Sec % | ------------------------------ | Nonbond 1.98 97.11 | Bond 0.00 0.00 | Angle 0.00 0.05 | Dihedral 0.00 0.00 | Shake 0.01 0.24 | RunMD 0.05 2.59 | Other 0.00 0.00 | ------------------------------ | Total 2.04 | PME Nonbond Pairlist CPU Time: | | Routine Sec % | --------------------------------- | Set Up Cit 0.00 0.20 | Build List 0.24 11.60 | --------------------------------- | Total 0.24 11.80 | PME Direct Force CPU Time: | | Routine Sec % | --------------------------------- | NonBonded Calc 1.48 72.34 | Exclude Masked 0.02 1.13 | Other 0.01 0.69 | --------------------------------- | Total 1.51 74.16 | PME Reciprocal Force CPU Time: | | Routine Sec % | --------------------------------- | 1D bspline 0.02 1.13 | Grid Charges 0.03 1.42 | Scalar Sum 0.03 1.66 | Gradient Sum 0.03 1.71 | FFT 0.11 5.24 | --------------------------------- | Total 0.23 11.16 | Final Performance Info: | ----------------------------------------------------- | Average timings for last 40 steps: | Elapsed(s) = 2.05 Per Step(ms) = 51.25 | ns/day = 3.37 seconds/ns = 25624.21 | | Average timings for all steps: | Elapsed(s) = 2.05 Per Step(ms) = 51.25 | ns/day = 3.37 seconds/ns = 25624.21 | ----------------------------------------------------- | Setup CPU time: 0.08 seconds | NonSetup CPU time: 2.04 seconds | Total CPU time: 2.13 seconds 0.00 hours | Setup wall time: 0 seconds | NonSetup wall time: 2 seconds | Total wall time: 2 seconds 0.00 hours