------------------------------------------------------- Amber 14 SANDER 2014 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 11 | Run on 04/15/2011 at 13:12:05 | 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_box_nvt.CPU | INPCRD: tip4pew_box.inpcrd | PARM: tip4pew_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 = 16.651 | 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 = 4006 NTYPES = 10 NBONH = 3000 MBONA = 1005 NTHETH = 25 MTHETA = 11 NPHIH = 42 MPHIA = 24 NHPARM = 0 NPARM = 0 NNB = 7071 NRES = 999 NBONA = 1005 NTHETA = 11 NPHIA = 24 NUMBND = 11 NUMANG = 16 NPTRA = 19 NATYP = 10 NPHB = 1 IFBOX = 1 NMXRS = 10 IFCAP = 0 NEXTRA = 996 NCOPY = 0 | Coordinate Index Table dimensions: 6 6 6 | Direct force subcell size = 5.8170 6.3440 5.5503 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 = 34.902 Box Y = 38.064 Box Z = 33.302 Alpha = 90.000 Beta = 90.000 Gamma = 90.000 NFFT1 = 36 NFFT2 = 40 NFFT3 = 36 Cutoff= 10.000 Tol =0.100E-04 Ewald Coefficient = 0.27511 Interpolation order = 4 | EXTRA_PTS, trim_bonds: num bonds BEFORE trim = 3000 0 | EXTRA_PTS, trim_bonds: num bonds AFTER trim = 3000 0 | EXTRA_PTS, trim_bonds: num bonds BEFORE trim = 1005 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: 996 Sum of charges from parm topology file = 0.00000109 Forcing neutrality... | Dynamic Memory, Types Used: | Reals 249732 | Integers 183973 | Nonbonded Pairs Initial Allocation: 1211714 -------------------------------------------------------------------------------- 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) = 151.59 PRESS = 0.0 Etot = -7962.6986 EKtot = 907.7630 EPtot = -8870.4616 BOND = 0.0206 ANGLE = 0.3620 DIHED = 9.7440 1-4 NB = 5.0157 1-4 EEL = 48.9355 VDWAALS = 1746.9574 EELEC = -10681.4968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6458E-03 ------------------------------------------------------------------------------ NSTEP = 1 TIME(PS) = 0.002 TEMP(K) = 122.92 PRESS = 0.0 Etot = -8134.3609 EKtot = 736.1007 EPtot = -8870.4616 BOND = 0.0206 ANGLE = 0.3620 DIHED = 9.7440 1-4 NB = 5.0157 1-4 EEL = 48.9355 VDWAALS = 1746.9574 EELEC = -10681.4968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6458E-03 ------------------------------------------------------------------------------ NSTEP = 2 TIME(PS) = 0.004 TEMP(K) = 110.78 PRESS = 0.0 Etot = -8256.3995 EKtot = 663.3945 EPtot = -8919.7940 BOND = 0.1511 ANGLE = 0.6370 DIHED = 9.8624 1-4 NB = 4.9828 1-4 EEL = 48.6978 VDWAALS = 1734.0764 EELEC = -10718.2015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8393E-03 ------------------------------------------------------------------------------ NSTEP = 3 TIME(PS) = 0.006 TEMP(K) = 130.63 PRESS = 0.0 Etot = -8256.3869 EKtot = 782.2609 EPtot = -9038.6478 BOND = 0.3724 ANGLE = 1.6271 DIHED = 10.0306 1-4 NB = 4.8648 1-4 EEL = 48.4315 VDWAALS = 1702.0469 EELEC = -10806.0211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1045E-02 ------------------------------------------------------------------------------ NSTEP = 4 TIME(PS) = 0.008 TEMP(K) = 156.23 PRESS = 0.0 Etot = -8256.0863 EKtot = 935.5539 EPtot = -9191.6401 BOND = 0.4752 ANGLE = 2.8356 DIHED = 10.1958 1-4 NB = 4.6755 1-4 EEL = 48.1875 VDWAALS = 1667.4408 EELEC = -10925.4505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1105E-02 ------------------------------------------------------------------------------ NSTEP = 5 TIME(PS) = 0.010 TEMP(K) = 182.19 PRESS = 0.0 Etot = -8255.8695 EKtot = 1091.0079 EPtot = -9346.8775 BOND = 0.4596 ANGLE = 3.6351 DIHED = 10.3064 1-4 NB = 4.4403 1-4 EEL = 47.9732 VDWAALS = 1636.7041 EELEC = -11050.3962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1342E-02 ------------------------------------------------------------------------------ NSTEP = 6 TIME(PS) = 0.012 TEMP(K) = 204.37 PRESS = 0.0 Etot = -8255.5242 EKtot = 1223.8320 EPtot = -9479.3562 BOND = 0.4995 ANGLE = 3.7341 DIHED = 10.3356 1-4 NB = 4.1896 1-4 EEL = 47.7556 VDWAALS = 1609.5274 EELEC = -11155.3980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1527E-02 ------------------------------------------------------------------------------ NSTEP = 7 TIME(PS) = 0.014 TEMP(K) = 220.13 PRESS = 0.0 Etot = -8254.5239 EKtot = 1318.2551 EPtot = -9572.7789 BOND = 0.7264 ANGLE = 3.3712 DIHED = 10.2888 1-4 NB = 3.9535 1-4 EEL = 47.4849 VDWAALS = 1584.4664 EELEC = -11223.0701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1384E-02 ------------------------------------------------------------------------------ NSTEP = 8 TIME(PS) = 0.016 TEMP(K) = 228.77 PRESS = 0.0 Etot = -8252.8904 EKtot = 1369.9878 EPtot = -9622.8782 BOND = 1.0927 ANGLE = 3.0784 DIHED = 10.1925 1-4 NB = 3.7554 1-4 EEL = 47.1285 VDWAALS = 1560.5443 EELEC = -11248.6700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1114E-02 ------------------------------------------------------------------------------ NSTEP = 9 TIME(PS) = 0.018 TEMP(K) = 231.51 PRESS = 0.0 Etot = -8250.9530 EKtot = 1386.3735 EPtot = -9637.3265 BOND = 1.4365 ANGLE = 3.1679 DIHED = 10.0751 1-4 NB = 3.6045 1-4 EEL = 46.6966 VDWAALS = 1537.3872 EELEC = -11239.6944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1009E-02 ------------------------------------------------------------------------------ NSTEP = 10 TIME(PS) = 0.020 TEMP(K) = 230.89 PRESS = 0.0 Etot = -8248.9192 EKtot = 1382.6390 EPtot = -9631.5582 BOND = 1.6408 ANGLE = 3.4050 DIHED = 9.9585 1-4 NB = 3.4927 1-4 EEL = 46.2480 VDWAALS = 1514.9403 EELEC = -11211.2435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8780E-03 ------------------------------------------------------------------------------ NSTEP = 11 TIME(PS) = 0.022 TEMP(K) = 229.69 PRESS = 0.0 Etot = -8247.2195 EKtot = 1375.5033 EPtot = -9622.7228 BOND = 1.7295 ANGLE = 3.3024 DIHED = 9.8625 1-4 NB = 3.4005 1-4 EEL = 45.8710 VDWAALS = 1493.3056 EELEC = -11180.1944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7638E-03 ------------------------------------------------------------------------------ NSTEP = 12 TIME(PS) = 0.024 TEMP(K) = 229.95 PRESS = 0.0 Etot = -8246.1480 EKtot = 1377.0220 EPtot = -9623.1699 BOND = 1.8353 ANGLE = 2.7822 DIHED = 9.8103 1-4 NB = 3.3106 1-4 EEL = 45.6485 VDWAALS = 1472.7638 EELEC = -11159.3206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8072E-03 ------------------------------------------------------------------------------ NSTEP = 13 TIME(PS) = 0.026 TEMP(K) = 232.34 PRESS = 0.0 Etot = -8245.4602 EKtot = 1391.3490 EPtot = -9636.8092 BOND = 2.0693 ANGLE = 2.3757 DIHED = 9.8234 1-4 NB = 3.2157 1-4 EEL = 45.6220 VDWAALS = 1453.6426 EELEC = -11153.5579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6831E-03 ------------------------------------------------------------------------------ NSTEP = 14 TIME(PS) = 0.028 TEMP(K) = 236.35 PRESS = 0.0 Etot = -8244.9940 EKtot = 1415.3344 EPtot = -9660.3284 BOND = 2.3916 ANGLE = 2.6150 DIHED = 9.9109 1-4 NB = 3.1143 1-4 EEL = 45.7709 VDWAALS = 1436.2655 EELEC = -11160.3966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4628E-03 ------------------------------------------------------------------------------ NSTEP = 15 TIME(PS) = 0.030 TEMP(K) = 240.76 PRESS = 0.0 Etot = -8244.6311 EKtot = 1441.7542 EPtot = -9686.3854 BOND = 2.6152 ANGLE = 3.3382 DIHED = 10.0614 1-4 NB = 3.0029 1-4 EEL = 46.0159 VDWAALS = 1420.8566 EELEC = -11172.2756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3233E-03 ------------------------------------------------------------------------------ NSTEP = 16 TIME(PS) = 0.032 TEMP(K) = 244.33 PRESS = 0.0 Etot = -8244.3492 EKtot = 1463.1491 EPtot = -9707.4982 BOND = 2.5775 ANGLE = 3.8086 DIHED = 10.2471 1-4 NB = 2.8772 1-4 EEL = 46.2437 VDWAALS = 1407.5616 EELEC = -11180.8141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4979E-03 ------------------------------------------------------------------------------ NSTEP = 17 TIME(PS) = 0.034 TEMP(K) = 246.28 PRESS = 0.0 Etot = -8243.7083 EKtot = 1474.8145 EPtot = -9718.5228 BOND = 2.3073 ANGLE = 3.5564 DIHED = 10.4349 1-4 NB = 2.7425 1-4 EEL = 46.3433 VDWAALS = 1396.5119 EELEC = -11180.4191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5214E-03 ------------------------------------------------------------------------------ NSTEP = 18 TIME(PS) = 0.036 TEMP(K) = 246.53 PRESS = 0.0 Etot = -8242.7769 EKtot = 1476.3014 EPtot = -9719.0783 BOND = 1.9893 ANGLE = 2.9427 DIHED = 10.5972 1-4 NB = 2.6162 1-4 EEL = 46.2408 VDWAALS = 1387.8054 EELEC = -11171.2698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-03 ------------------------------------------------------------------------------ NSTEP = 19 TIME(PS) = 0.038 TEMP(K) = 245.69 PRESS = 0.0 Etot = -8241.7318 EKtot = 1471.3178 EPtot = -9713.0496 BOND = 1.7680 ANGLE = 2.7719 DIHED = 10.7163 1-4 NB = 2.5160 1-4 EEL = 45.9205 VDWAALS = 1381.5382 EELEC = -11158.2807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5275E-03 ------------------------------------------------------------------------------ NSTEP = 20 TIME(PS) = 0.040 TEMP(K) = 244.82 PRESS = 0.0 Etot = -8240.7321 EKtot = 1466.0988 EPtot = -9706.8309 BOND = 1.6409 ANGLE = 3.4113 DIHED = 10.7846 1-4 NB = 2.4440 1-4 EEL = 45.4278 VDWAALS = 1377.7843 EELEC = -11148.3238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6031E-03 ------------------------------------------------------------------------------ NSTEP = 21 TIME(PS) = 0.042 TEMP(K) = 244.89 PRESS = 0.0 Etot = -8239.8570 EKtot = 1466.5139 EPtot = -9706.3709 BOND = 1.5598 ANGLE = 4.4390 DIHED = 10.8049 1-4 NB = 2.3863 1-4 EEL = 44.8543 VDWAALS = 1376.5881 EELEC = -11147.0034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5215E-03 ------------------------------------------------------------------------------ NSTEP = 22 TIME(PS) = 0.044 TEMP(K) = 246.32 PRESS = 0.0 Etot = -8239.2906 EKtot = 1475.0742 EPtot = -9714.3649 BOND = 1.5634 ANGLE = 5.1660 DIHED = 10.7894 1-4 NB = 2.3297 1-4 EEL = 44.3119 VDWAALS = 1377.9948 EELEC = -11156.5200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4268E-03 ------------------------------------------------------------------------------ NSTEP = 23 TIME(PS) = 0.046 TEMP(K) = 248.76 PRESS = 0.0 Etot = -8238.9389 EKtot = 1489.6923 EPtot = -9728.6312 BOND = 1.7234 ANGLE = 5.3449 DIHED = 10.7564 1-4 NB = 2.2755 1-4 EEL = 43.9001 VDWAALS = 1382.0045 EELEC = -11174.6361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2853E-03 ------------------------------------------------------------------------------ NSTEP = 24 TIME(PS) = 0.048 TEMP(K) = 251.33 PRESS = 0.0 Etot = -8238.7384 EKtot = 1505.0908 EPtot = -9743.8291 BOND = 1.9739 ANGLE = 5.2831 DIHED = 10.7241 1-4 NB = 2.2379 1-4 EEL = 43.6803 VDWAALS = 1388.6029 EELEC = -11196.3313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3074E-03 ------------------------------------------------------------------------------ NSTEP = 25 TIME(PS) = 0.050 TEMP(K) = 253.11 PRESS = 0.0 Etot = -8238.3627 EKtot = 1515.7504 EPtot = -9754.1131 BOND = 2.1039 ANGLE = 5.3829 DIHED = 10.7037 1-4 NB = 2.2327 1-4 EEL = 43.6655 VDWAALS = 1397.6847 EELEC = -11215.8864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2680E-03 ------------------------------------------------------------------------------ NSTEP = 26 TIME(PS) = 0.052 TEMP(K) = 253.57 PRESS = 0.0 Etot = -8238.0116 EKtot = 1518.4761 EPtot = -9756.4876 BOND = 1.9824 ANGLE = 5.7104 DIHED = 10.6950 1-4 NB = 2.2687 1-4 EEL = 43.8285 VDWAALS = 1409.0799 EELEC = -11230.0525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5763E-03 ------------------------------------------------------------------------------ NSTEP = 27 TIME(PS) = 0.054 TEMP(K) = 252.74 PRESS = 0.0 Etot = -8237.1271 EKtot = 1513.4907 EPtot = -9750.6177 BOND = 1.7313 ANGLE = 5.9466 DIHED = 10.6882 1-4 NB = 2.3434 1-4 EEL = 44.1198 VDWAALS = 1422.5410 EELEC = -11237.9881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4191E-03 ------------------------------------------------------------------------------ NSTEP = 28 TIME(PS) = 0.056 TEMP(K) = 251.16 PRESS = 0.0 Etot = -8236.3233 EKtot = 1504.0507 EPtot = -9740.3740 BOND = 1.5923 ANGLE = 5.6570 DIHED = 10.6715 1-4 NB = 2.4410 1-4 EEL = 44.4852 VDWAALS = 1437.7701 EELEC = -11242.9912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5491E-03 ------------------------------------------------------------------------------ NSTEP = 29 TIME(PS) = 0.058 TEMP(K) = 249.65 PRESS = 0.0 Etot = -8235.6159 EKtot = 1495.0034 EPtot = -9730.6193 BOND = 1.6515 ANGLE = 4.7024 DIHED = 10.6370 1-4 NB = 2.5356 1-4 EEL = 44.8780 VDWAALS = 1454.4212 EELEC = -11249.4449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7772E-03 ------------------------------------------------------------------------------ NSTEP = 30 TIME(PS) = 0.060 TEMP(K) = 248.95 PRESS = 0.0 Etot = -8234.8113 EKtot = 1490.8197 EPtot = -9725.6310 BOND = 1.7823 ANGLE = 3.5020 DIHED = 10.5801 1-4 NB = 2.6075 1-4 EEL = 45.2625 VDWAALS = 1472.1615 EELEC = -11261.5269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6985E-03 ------------------------------------------------------------------------------ NSTEP = 31 TIME(PS) = 0.062 TEMP(K) = 249.49 PRESS = 0.0 Etot = -8234.2113 EKtot = 1494.0500 EPtot = -9728.2613 BOND = 1.8488 ANGLE = 2.7700 DIHED = 10.4951 1-4 NB = 2.6568 1-4 EEL = 45.6135 VDWAALS = 1490.6384 EELEC = -11282.2837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7105E-03 ------------------------------------------------------------------------------ NSTEP = 32 TIME(PS) = 0.064 TEMP(K) = 251.31 PRESS = 0.0 Etot = -8233.8708 EKtot = 1504.9228 EPtot = -9738.7936 BOND = 1.8635 ANGLE = 2.8361 DIHED = 10.3745 1-4 NB = 2.6967 1-4 EEL = 45.9132 VDWAALS = 1509.4555 EELEC = -11311.9330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8779E-03 ------------------------------------------------------------------------------ NSTEP = 33 TIME(PS) = 0.066 TEMP(K) = 254.11 PRESS = 0.0 Etot = -8233.6612 EKtot = 1521.7185 EPtot = -9755.3797 BOND = 1.9076 ANGLE = 3.3031 DIHED = 10.2159 1-4 NB = 2.7412 1-4 EEL = 46.1523 VDWAALS = 1528.2712 EELEC = -11347.9711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1080E-02 ------------------------------------------------------------------------------ NSTEP = 34 TIME(PS) = 0.068 TEMP(K) = 257.38 PRESS = 0.0 Etot = -8233.3391 EKtot = 1541.2964 EPtot = -9774.6354 BOND = 1.9801 ANGLE = 3.4919 DIHED = 10.0317 1-4 NB = 2.8019 1-4 EEL = 46.3318 VDWAALS = 1546.7175 EELEC = -11385.9904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9918E-03 ------------------------------------------------------------------------------ NSTEP = 35 TIME(PS) = 0.070 TEMP(K) = 260.47 PRESS = 0.0 Etot = -8233.1020 EKtot = 1559.8288 EPtot = -9792.9308 BOND = 1.9993 ANGLE = 3.1632 DIHED = 9.8536 1-4 NB = 2.8901 1-4 EEL = 46.4651 VDWAALS = 1564.5014 EELEC = -11421.8036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1017E-02 ------------------------------------------------------------------------------ NSTEP = 36 TIME(PS) = 0.072 TEMP(K) = 262.84 PRESS = 0.0 Etot = -8232.7703 EKtot = 1573.9909 EPtot = -9806.7612 BOND = 1.9184 ANGLE = 2.7203 DIHED = 9.7250 1-4 NB = 3.0181 1-4 EEL = 46.5782 VDWAALS = 1581.4033 EELEC = -11452.1245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1025E-02 ------------------------------------------------------------------------------ NSTEP = 37 TIME(PS) = 0.074 TEMP(K) = 264.21 PRESS = 0.0 Etot = -8232.3256 EKtot = 1582.2123 EPtot = -9814.5379 BOND = 1.7714 ANGLE = 2.7310 DIHED = 9.6819 1-4 NB = 3.1951 1-4 EEL = 46.7045 VDWAALS = 1597.3220 EELEC = -11475.9439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1054E-02 ------------------------------------------------------------------------------ NSTEP = 38 TIME(PS) = 0.076 TEMP(K) = 264.69 PRESS = 0.0 Etot = -8231.7943 EKtot = 1585.0856 EPtot = -9816.8799 BOND = 1.6055 ANGLE = 3.2875 DIHED = 9.7340 1-4 NB = 3.4203 1-4 EEL = 46.8759 VDWAALS = 1612.2441 EELEC = -11494.0472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1043E-02 ------------------------------------------------------------------------------ NSTEP = 39 TIME(PS) = 0.078 TEMP(K) = 264.60 PRESS = 0.0 Etot = -8231.1170 EKtot = 1584.5550 EPtot = -9815.6720 BOND = 1.4237 ANGLE = 3.8709 DIHED = 9.8609 1-4 NB = 3.6770 1-4 EEL = 47.1106 VDWAALS = 1626.3000 EELEC = -11507.9151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8225E-03 ------------------------------------------------------------------------------ NSTEP = 40 TIME(PS) = 0.080 TEMP(K) = 264.27 PRESS = 0.0 Etot = -8230.6911 EKtot = 1582.5377 EPtot = -9813.2288 BOND = 1.2109 ANGLE = 3.9151 DIHED = 10.0262 1-4 NB = 3.9373 1-4 EEL = 47.4032 VDWAALS = 1639.6182 EELEC = -11519.3398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8716E-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) = 232.73 PRESS = 0.0 Etot = -8239.1906 EKtot = 1393.6553 EPtot = -9632.8459 BOND = 1.5748 ANGLE = 3.4995 DIHED = 10.2572 1-4 NB = 3.1727 1-4 EEL = 46.1194 VDWAALS = 1508.4362 EELEC = -11205.9057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7722E-03 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 40 TIME(PS) = 0.080 TEMP(K) = 38.12 PRESS = 0.0 Etot = 18.5972 EKtot = 228.2834 EPtot = 230.9689 BOND = 0.6313 ANGLE = 1.2185 DIHED = 0.3667 1-4 NB = 0.8031 1-4 EEL = 1.3692 VDWAALS = 107.0444 EELEC = 182.7336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3092E-03 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines: | | Routine Sec % | ------------------------------ | Nonbond 2.00 96.89 | Bond 0.00 0.00 | Angle 0.00 0.00 | Dihedral 0.00 0.05 | Shake 0.01 0.44 | RunMD 0.05 2.62 | Other 0.00 0.00 | ------------------------------ | Total 2.06 | PME Nonbond Pairlist CPU Time: | | Routine Sec % | --------------------------------- | Set Up Cit 0.00 0.05 | Build List 0.27 13.25 | --------------------------------- | Total 0.27 13.30 | PME Direct Force CPU Time: | | Routine Sec % | --------------------------------- | NonBonded Calc 1.43 69.61 | Exclude Masked 0.01 0.73 | Other 0.01 0.39 | --------------------------------- | Total 1.46 70.73 | PME Reciprocal Force CPU Time: | | Routine Sec % | --------------------------------- | 1D bspline 0.03 1.31 | Grid Charges 0.03 1.50 | Scalar Sum 0.04 1.84 | Gradient Sum 0.04 1.80 | FFT 0.13 6.41 | --------------------------------- | Total 0.26 12.86 | Final Performance Info: | ----------------------------------------------------- | Average timings for last 40 steps: | Elapsed(s) = 2.07 Per Step(ms) = 51.67 | ns/day = 3.34 seconds/ns = 25835.49 | | Average timings for all steps: | Elapsed(s) = 2.07 Per Step(ms) = 51.67 | ns/day = 3.34 seconds/ns = 25835.49 | ----------------------------------------------------- | Setup CPU time: 0.08 seconds | NonSetup CPU time: 2.06 seconds | Total CPU time: 2.14 seconds 0.00 hours | Setup wall time: 0 seconds | NonSetup wall time: 2 seconds | Total wall time: 2 seconds 0.00 hours