------------------------------------------------------- Amber 14 SANDER 2014 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 11 | Run on 04/15/2011 at 13:24:21 | 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.tip4pew_oct_nvt.CPU | INPCRD: tip4pew_oct.inpcrd | PARM: tip4pew_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 = 12:50:18 | 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 = 3986 NTYPES = 10 NBONH = 2985 MBONA = 1000 NTHETH = 25 MTHETA = 11 NPHIH = 42 MPHIA = 24 NHPARM = 0 NPARM = 0 NNB = 7036 NRES = 994 NBONA = 1000 NTHETA = 11 NPHIA = 24 NUMBND = 11 NUMANG = 16 NPTRA = 19 NATYP = 10 NPHB = 1 IFBOX = 2 NMXRS = 10 IFCAP = 0 NEXTRA = 991 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 = 2985 0 | EXTRA_PTS, trim_bonds: num bonds AFTER trim = 2985 0 | EXTRA_PTS, trim_bonds: num bonds BEFORE trim = 1000 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: 991 Sum of charges from parm topology file = 0.00000109 Forcing neutrality... | Dynamic Memory, Types Used: | Reals 249214 | Integers 183073 | Nonbonded Pairs Initial Allocation: 1205665 -------------------------------------------------------------------------------- 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) = 151.45 PRESS = 0.0 Etot = -8215.0424 EKtot = 902.4135 EPtot = -9117.4559 BOND = 0.0206 ANGLE = 0.3620 DIHED = 9.7440 1-4 NB = 5.0157 1-4 EEL = 48.9355 VDWAALS = 1737.8124 EELEC = -10919.3461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1427E-02 ------------------------------------------------------------------------------ NSTEP = 1 TIME(PS) = 0.002 TEMP(K) = 122.94 PRESS = 0.0 Etot = -8384.8812 EKtot = 732.5747 EPtot = -9117.4559 BOND = 0.0206 ANGLE = 0.3620 DIHED = 9.7440 1-4 NB = 5.0157 1-4 EEL = 48.9355 VDWAALS = 1737.8124 EELEC = -10919.3461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1427E-02 ------------------------------------------------------------------------------ NSTEP = 2 TIME(PS) = 0.004 TEMP(K) = 112.20 PRESS = 0.0 Etot = -8512.4990 EKtot = 668.5534 EPtot = -9181.0524 BOND = 0.1006 ANGLE = 1.0155 DIHED = 9.6474 1-4 NB = 4.9765 1-4 EEL = 48.6550 VDWAALS = 1709.2833 EELEC = -10954.7307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1539E-02 ------------------------------------------------------------------------------ NSTEP = 3 TIME(PS) = 0.006 TEMP(K) = 136.65 PRESS = 0.0 Etot = -8513.3688 EKtot = 814.2474 EPtot = -9327.6162 BOND = 0.3855 ANGLE = 2.2439 DIHED = 9.6199 1-4 NB = 4.8702 1-4 EEL = 48.2888 VDWAALS = 1646.5767 EELEC = -11039.6012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1608E-02 ------------------------------------------------------------------------------ NSTEP = 4 TIME(PS) = 0.008 TEMP(K) = 166.63 PRESS = 0.0 Etot = -8513.1647 EKtot = 992.8875 EPtot = -9506.0522 BOND = 0.7141 ANGLE = 3.2141 DIHED = 9.6581 1-4 NB = 4.7002 1-4 EEL = 47.8586 VDWAALS = 1583.3119 EELEC = -11155.5093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1600E-02 ------------------------------------------------------------------------------ NSTEP = 5 TIME(PS) = 0.010 TEMP(K) = 195.89 PRESS = 0.0 Etot = -8512.5364 EKtot = 1167.2508 EPtot = -9679.7872 BOND = 0.9854 ANGLE = 3.3808 DIHED = 9.7462 1-4 NB = 4.4880 1-4 EEL = 47.3952 VDWAALS = 1532.2053 EELEC = -11277.9881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1447E-02 ------------------------------------------------------------------------------ NSTEP = 6 TIME(PS) = 0.012 TEMP(K) = 220.57 PRESS = 0.0 Etot = -8512.1270 EKtot = 1314.2756 EPtot = -9826.4026 BOND = 1.2000 ANGLE = 2.8596 DIHED = 9.8658 1-4 NB = 4.2678 1-4 EEL = 46.9374 VDWAALS = 1492.2283 EELEC = -11383.7615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1562E-02 ------------------------------------------------------------------------------ NSTEP = 7 TIME(PS) = 0.014 TEMP(K) = 238.36 PRESS = 0.0 Etot = -8511.3653 EKtot = 1420.2963 EPtot = -9931.6617 BOND = 1.3670 ANGLE = 2.1993 DIHED = 9.9989 1-4 NB = 4.0647 1-4 EEL = 46.5293 VDWAALS = 1459.8848 EELEC = -11455.7057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1512E-02 ------------------------------------------------------------------------------ NSTEP = 8 TIME(PS) = 0.016 TEMP(K) = 248.64 PRESS = 0.0 Etot = -8510.1611 EKtot = 1481.5386 EPtot = -9991.6997 BOND = 1.4528 ANGLE = 1.8859 DIHED = 10.1258 1-4 NB = 3.8840 1-4 EEL = 46.2154 VDWAALS = 1432.6449 EELEC = -11487.9084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1459E-02 ------------------------------------------------------------------------------ NSTEP = 9 TIME(PS) = 0.018 TEMP(K) = 252.49 PRESS = 0.0 Etot = -8508.5638 EKtot = 1504.4846 EPtot = -10013.0484 BOND = 1.4439 ANGLE = 1.9782 DIHED = 10.2249 1-4 NB = 3.7168 1-4 EEL = 46.0342 VDWAALS = 1409.0662 EELEC = -11485.5127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1336E-02 ------------------------------------------------------------------------------ NSTEP = 10 TIME(PS) = 0.020 TEMP(K) = 252.20 PRESS = 0.0 Etot = -8506.9141 EKtot = 1502.7710 EPtot = -10009.6852 BOND = 1.4122 ANGLE = 2.1423 DIHED = 10.2781 1-4 NB = 3.5496 1-4 EEL = 46.0075 VDWAALS = 1388.4129 EELEC = -11461.4878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1238E-02 ------------------------------------------------------------------------------ NSTEP = 11 TIME(PS) = 0.022 TEMP(K) = 250.32 PRESS = 0.0 Etot = -8505.5805 EKtot = 1491.5364 EPtot = -9997.1169 BOND = 1.4702 ANGLE = 2.0994 DIHED = 10.2764 1-4 NB = 3.3701 1-4 EEL = 46.1295 VDWAALS = 1370.2531 EELEC = -11430.7157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1210E-02 ------------------------------------------------------------------------------ NSTEP = 12 TIME(PS) = 0.024 TEMP(K) = 248.73 PRESS = 0.0 Etot = -8504.7630 EKtot = 1482.0530 EPtot = -9986.8160 BOND = 1.6472 ANGLE = 2.0102 DIHED = 10.2229 1-4 NB = 3.1722 1-4 EEL = 46.3595 VDWAALS = 1354.3960 EELEC = -11404.6238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1323E-02 ------------------------------------------------------------------------------ NSTEP = 13 TIME(PS) = 0.026 TEMP(K) = 248.25 PRESS = 0.0 Etot = -8504.2303 EKtot = 1479.1948 EPtot = -9983.4251 BOND = 1.8291 ANGLE = 2.2664 DIHED = 10.1314 1-4 NB = 2.9632 1-4 EEL = 46.6255 VDWAALS = 1340.7831 EELEC = -11388.0237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1324E-02 ------------------------------------------------------------------------------ NSTEP = 14 TIME(PS) = 0.028 TEMP(K) = 248.76 PRESS = 0.0 Etot = -8503.7735 EKtot = 1482.2698 EPtot = -9986.0434 BOND = 1.8668 ANGLE = 2.9228 DIHED = 10.0238 1-4 NB = 2.7624 1-4 EEL = 46.8398 VDWAALS = 1329.4006 EELEC = -11379.8596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1191E-02 ------------------------------------------------------------------------------ NSTEP = 15 TIME(PS) = 0.030 TEMP(K) = 249.67 PRESS = 0.0 Etot = -8503.3901 EKtot = 1487.6790 EPtot = -9991.0691 BOND = 1.7555 ANGLE = 3.5224 DIHED = 9.9259 1-4 NB = 2.5887 1-4 EEL = 46.9221 VDWAALS = 1320.1572 EELEC = -11375.9408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1171E-02 ------------------------------------------------------------------------------ NSTEP = 16 TIME(PS) = 0.032 TEMP(K) = 250.33 PRESS = 0.0 Etot = -8502.8318 EKtot = 1491.6415 EPtot = -9994.4733 BOND = 1.6730 ANGLE = 3.5619 DIHED = 9.8612 1-4 NB = 2.4513 1-4 EEL = 46.8238 VDWAALS = 1312.8919 EELEC = -11371.7365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1073E-02 ------------------------------------------------------------------------------ NSTEP = 17 TIME(PS) = 0.034 TEMP(K) = 250.40 PRESS = 0.0 Etot = -8502.1638 EKtot = 1492.0398 EPtot = -9994.2036 BOND = 1.8078 ANGLE = 3.0543 DIHED = 9.8429 1-4 NB = 2.3496 1-4 EEL = 46.5428 VDWAALS = 1307.4129 EELEC = -11365.2139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1028E-02 ------------------------------------------------------------------------------ NSTEP = 18 TIME(PS) = 0.036 TEMP(K) = 249.91 PRESS = 0.0 Etot = -8501.4609 EKtot = 1489.0986 EPtot = -9990.5595 BOND = 2.1590 ANGLE = 2.5605 DIHED = 9.8692 1-4 NB = 2.2765 1-4 EEL = 46.1223 VDWAALS = 1303.5671 EELEC = -11357.1141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1114E-02 ------------------------------------------------------------------------------ NSTEP = 19 TIME(PS) = 0.038 TEMP(K) = 249.23 PRESS = 0.0 Etot = -8500.6187 EKtot = 1485.0703 EPtot = -9985.6889 BOND = 2.5253 ANGLE = 2.6611 DIHED = 9.9255 1-4 NB = 2.2227 1-4 EEL = 45.6334 VDWAALS = 1301.2158 EELEC = -11349.8726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1089E-02 ------------------------------------------------------------------------------ NSTEP = 20 TIME(PS) = 0.040 TEMP(K) = 248.94 PRESS = 0.0 Etot = -8499.8320 EKtot = 1483.3244 EPtot = -9983.1564 BOND = 2.6873 ANGLE = 3.3903 DIHED = 9.9909 1-4 NB = 2.1793 1-4 EEL = 45.1528 VDWAALS = 1300.2715 EELEC = -11346.8286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1157E-02 ------------------------------------------------------------------------------ NSTEP = 21 TIME(PS) = 0.042 TEMP(K) = 249.56 PRESS = 0.0 Etot = -8498.9612 EKtot = 1487.0480 EPtot = -9986.0093 BOND = 2.5866 ANGLE = 4.2024 DIHED = 10.0468 1-4 NB = 2.1385 1-4 EEL = 44.7442 VDWAALS = 1300.6071 EELEC = -11350.3349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9497E-03 ------------------------------------------------------------------------------ NSTEP = 22 TIME(PS) = 0.044 TEMP(K) = 251.35 PRESS = 0.0 Etot = -8498.3090 EKtot = 1497.7169 EPtot = -9996.0258 BOND = 2.3328 ANGLE = 4.5429 DIHED = 10.0865 1-4 NB = 2.0950 1-4 EEL = 44.4466 VDWAALS = 1302.1314 EELEC = -11361.6609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7669E-03 ------------------------------------------------------------------------------ NSTEP = 23 TIME(PS) = 0.046 TEMP(K) = 254.09 PRESS = 0.0 Etot = -8497.9454 EKtot = 1514.0330 EPtot = -10011.9784 BOND = 2.0740 ANGLE = 4.4404 DIHED = 10.1198 1-4 NB = 2.0488 1-4 EEL = 44.2698 VDWAALS = 1304.7881 EELEC = -11379.7192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7131E-03 ------------------------------------------------------------------------------ NSTEP = 24 TIME(PS) = 0.048 TEMP(K) = 257.15 PRESS = 0.0 Etot = -8497.6730 EKtot = 1532.2380 EPtot = -10029.9110 BOND = 1.8872 ANGLE = 4.4602 DIHED = 10.1653 1-4 NB = 2.0067 1-4 EEL = 44.1967 VDWAALS = 1308.5579 EELEC = -11401.1851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6625E-03 ------------------------------------------------------------------------------ NSTEP = 25 TIME(PS) = 0.050 TEMP(K) = 259.77 PRESS = 0.0 Etot = -8497.3465 EKtot = 1547.8428 EPtot = -10045.1894 BOND = 1.7728 ANGLE = 5.0621 DIHED = 10.2329 1-4 NB = 1.9789 1-4 EEL = 44.1903 VDWAALS = 1313.4996 EELEC = -11421.9261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6510E-03 ------------------------------------------------------------------------------ NSTEP = 26 TIME(PS) = 0.052 TEMP(K) = 261.42 PRESS = 0.0 Etot = -8496.8180 EKtot = 1557.6960 EPtot = -10054.5140 BOND = 1.7021 ANGLE = 6.0636 DIHED = 10.3106 1-4 NB = 1.9737 1-4 EEL = 44.2072 VDWAALS = 1319.6139 EELEC = -11438.3850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5253E-03 ------------------------------------------------------------------------------ NSTEP = 27 TIME(PS) = 0.054 TEMP(K) = 261.99 PRESS = 0.0 Etot = -8496.3301 EKtot = 1561.0864 EPtot = -10057.4165 BOND = 1.6509 ANGLE = 6.7610 DIHED = 10.3725 1-4 NB = 1.9931 1-4 EEL = 44.2156 VDWAALS = 1326.9143 EELEC = -11449.3240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6147E-03 ------------------------------------------------------------------------------ NSTEP = 28 TIME(PS) = 0.056 TEMP(K) = 261.73 PRESS = 0.0 Etot = -8495.8743 EKtot = 1559.5237 EPtot = -10055.3980 BOND = 1.6226 ANGLE = 6.5547 DIHED = 10.4018 1-4 NB = 2.0348 1-4 EEL = 44.2114 VDWAALS = 1335.4002 EELEC = -11455.6233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8714E-03 ------------------------------------------------------------------------------ NSTEP = 29 TIME(PS) = 0.058 TEMP(K) = 261.09 PRESS = 0.0 Etot = -8495.1686 EKtot = 1555.7562 EPtot = -10050.9248 BOND = 1.6666 ANGLE = 5.4626 DIHED = 10.4067 1-4 NB = 2.0969 1-4 EEL = 44.2216 VDWAALS = 1344.9320 EELEC = -11459.7112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7628E-03 ------------------------------------------------------------------------------ NSTEP = 30 TIME(PS) = 0.060 TEMP(K) = 260.57 PRESS = 0.0 Etot = -8494.4703 EKtot = 1552.6586 EPtot = -10047.1289 BOND = 1.8481 ANGLE = 4.1064 DIHED = 10.4144 1-4 NB = 2.1796 1-4 EEL = 44.2937 VDWAALS = 1355.3532 EELEC = -11465.3244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6201E-03 ------------------------------------------------------------------------------ NSTEP = 31 TIME(PS) = 0.062 TEMP(K) = 260.54 PRESS = 0.0 Etot = -8494.0259 EKtot = 1552.4379 EPtot = -10046.4638 BOND = 2.1553 ANGLE = 3.2225 DIHED = 10.4500 1-4 NB = 2.2792 1-4 EEL = 44.4741 VDWAALS = 1366.4124 EELEC = -11475.4574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7447E-03 ------------------------------------------------------------------------------ NSTEP = 32 TIME(PS) = 0.064 TEMP(K) = 261.19 PRESS = 0.0 Etot = -8493.4699 EKtot = 1556.3398 EPtot = -10049.8097 BOND = 2.4462 ANGLE = 3.0682 DIHED = 10.5190 1-4 NB = 2.3810 1-4 EEL = 44.7875 VDWAALS = 1377.8209 EELEC = -11490.8326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5991E-03 ------------------------------------------------------------------------------ NSTEP = 33 TIME(PS) = 0.066 TEMP(K) = 262.58 PRESS = 0.0 Etot = -8493.1831 EKtot = 1564.5939 EPtot = -10057.7769 BOND = 2.5383 ANGLE = 3.2275 DIHED = 10.6047 1-4 NB = 2.4627 1-4 EEL = 45.2255 VDWAALS = 1389.3432 EELEC = -11511.1789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7398E-03 ------------------------------------------------------------------------------ NSTEP = 34 TIME(PS) = 0.068 TEMP(K) = 264.54 PRESS = 0.0 Etot = -8492.9632 EKtot = 1576.2984 EPtot = -10069.2616 BOND = 2.3753 ANGLE = 3.0961 DIHED = 10.6791 1-4 NB = 2.5107 1-4 EEL = 45.7492 VDWAALS = 1400.7385 EELEC = -11534.4104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8377E-03 ------------------------------------------------------------------------------ NSTEP = 35 TIME(PS) = 0.070 TEMP(K) = 266.76 PRESS = 0.0 Etot = -8492.6306 EKtot = 1589.4983 EPtot = -10082.1289 BOND = 2.0706 ANGLE = 2.5827 DIHED = 10.7165 1-4 NB = 2.5349 1-4 EEL = 46.3008 VDWAALS = 1411.9079 EELEC = -11558.2423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7364E-03 ------------------------------------------------------------------------------ NSTEP = 36 TIME(PS) = 0.072 TEMP(K) = 268.85 PRESS = 0.0 Etot = -8492.3438 EKtot = 1601.9473 EPtot = -10094.2911 BOND = 1.7627 ANGLE = 2.1815 DIHED = 10.7021 1-4 NB = 2.5625 1-4 EEL = 46.8171 VDWAALS = 1422.8207 EELEC = -11581.1377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7457E-03 ------------------------------------------------------------------------------ NSTEP = 37 TIME(PS) = 0.074 TEMP(K) = 270.58 PRESS = 0.0 Etot = -8492.1062 EKtot = 1612.2694 EPtot = -10104.3756 BOND = 1.4695 ANGLE = 2.3099 DIHED = 10.6331 1-4 NB = 2.6168 1-4 EEL = 47.2413 VDWAALS = 1433.5483 EELEC = -11602.1945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9166E-03 ------------------------------------------------------------------------------ NSTEP = 38 TIME(PS) = 0.076 TEMP(K) = 271.96 PRESS = 0.0 Etot = -8491.7388 EKtot = 1620.5222 EPtot = -10112.2610 BOND = 1.1419 ANGLE = 2.7762 DIHED = 10.5184 1-4 NB = 2.7056 1-4 EEL = 47.5330 VDWAALS = 1444.2046 EELEC = -11621.1407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9564E-03 ------------------------------------------------------------------------------ NSTEP = 39 TIME(PS) = 0.078 TEMP(K) = 273.16 PRESS = 0.0 Etot = -8491.3523 EKtot = 1627.6229 EPtot = -10118.9752 BOND = 0.8281 ANGLE = 3.0389 DIHED = 10.3770 1-4 NB = 2.8263 1-4 EEL = 47.6793 VDWAALS = 1454.8675 EELEC = -11638.5923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9179E-03 ------------------------------------------------------------------------------ NSTEP = 40 TIME(PS) = 0.080 TEMP(K) = 274.29 PRESS = 0.0 Etot = -8490.9791 EKtot = 1634.4003 EPtot = -10125.3794 BOND = 0.6830 ANGLE = 2.8426 DIHED = 10.2336 1-4 NB = 2.9726 1-4 EEL = 47.7006 VDWAALS = 1465.5788 EELEC = -11655.3906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8487E-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) = 242.36 PRESS = 0.0 Etot = -8497.6979 EKtot = 1444.1079 EPtot = -9941.8058 BOND = 1.6279 ANGLE = 3.2333 DIHED = 10.1742 1-4 NB = 2.9067 1-4 EEL = 46.0629 VDWAALS = 1400.2704 EELEC = -11406.0813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1040E-02 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 40 TIME(PS) = 0.080 TEMP(K) = 38.93 PRESS = 0.0 Etot = 19.3702 EKtot = 231.9847 EPtot = 237.0895 BOND = 0.6433 ANGLE = 1.3583 DIHED = 0.3037 1-4 NB = 0.9296 1-4 EEL = 1.3720 VDWAALS = 109.1074 EELEC = 158.0866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3212E-03 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines: | | Routine Sec % | ------------------------------ | Nonbond 2.50 97.43 | Bond 0.00 0.00 | Angle 0.00 0.08 | Dihedral 0.00 0.04 | Shake 0.01 0.23 | RunMD 0.06 2.22 | Other 0.00 0.00 | ------------------------------ | Total 2.57 | PME Nonbond Pairlist CPU Time: | | Routine Sec % | --------------------------------- | Set Up Cit 0.00 0.08 | Build List 0.42 16.48 | --------------------------------- | Total 0.42 16.56 | PME Direct Force CPU Time: | | Routine Sec % | --------------------------------- | NonBonded Calc 1.61 62.91 | Exclude Masked 0.02 0.78 | Other 0.01 0.27 | --------------------------------- | Total 1.64 63.97 | PME Reciprocal Force CPU Time: | | Routine Sec % | --------------------------------- | 1D bspline 0.03 1.32 | Grid Charges 0.03 1.25 | Scalar Sum 0.19 7.25 | Gradient Sum 0.04 1.56 | FFT 0.14 5.53 | --------------------------------- | Total 0.43 16.91 | Final Performance Info: | ----------------------------------------------------- | Average timings for last 40 steps: | Elapsed(s) = 2.57 Per Step(ms) = 64.37 | ns/day = 2.68 seconds/ns = 32186.13 | | Average timings for all steps: | Elapsed(s) = 2.57 Per Step(ms) = 64.37 | ns/day = 2.68 seconds/ns = 32186.13 | ----------------------------------------------------- | Setup CPU time: 0.08 seconds | NonSetup CPU time: 2.57 seconds | Total CPU time: 2.65 seconds 0.00 hours | Setup wall time: 0 seconds | NonSetup wall time: 2 seconds | Total wall time: 2 seconds 0.00 hours