------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | Run on 05/19/2008 at 21:06:32 [-O]verwriting output File Assignments: | MDIN: mdin | MDOUT: mdout2 |INPCRD: 1NLN_15A_solv_min.rst | PARM: 1NLN_15A_solv.prmtop |RESTRT: restrt | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: MD of 1NLN const volume - QM atoms + 3 link atoms periodic &cntrl imin=0, irest=0, ntx=1, nstlim=4,dt=0.002, temp0=300.0,tempi=300.0, ntc=2, ntf=2, ntb=1, cut=8.0, ntt=1, ntpr=1, ifqnt=1 / &ewald use_pme=1 / &qmmm iqmatoms=1585,1586,1587,1588,1589,1590, 1591,1592,1593,1594,1595,1596,1597,1598,1599,1600,1601,1602, 1603,1604,1605,1606,1607,1608,1609,1610,1611,1612,1613,1614, 1615,1616,1617,1618, 3348,3349,3350,3351,3352,3353,3354,3355, 3356,3357,3358,3359,3360,3361,3362,3363,3364,3365,3366,3367, 3368,3369,3370,3371,3372,3373,3374,3375,3376, qm_theory='AM1', qmcharge=0, verbosity=0, qmshake=1, qmcut=8.0, qm_ewald=1, qm_pme=1, verbosity=4,writepdb=0,adjust_q=2, diag_routine=1, / -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: MPI getting new box info from bottom of inpcrd | INFO: Old style inpcrd file read | peek_ewald_inpcrd: Box info found |Largest sphere to fit in unit cell has radius = 37.070 | New format PARM file being parsed. | Version = 1.000 Date = 08/11/05 Time = 13:05:27 NATOM = 41778 NTYPES = 17 NBONH = 40054 MBONA = 1754 NTHETH = 3777 MTHETA = 2371 NPHIH = 7196 MPHIA = 4409 NHPARM = 0 NPARM = 0 NNB = 69799 NRES = 13026 NBONA = 1754 NTHETA = 2371 NPHIA = 4409 NUMBND = 42 NUMANG = 89 NPTRA = 39 NATYP = 30 NPHB = 1 IFBOX = 1 NMXRS = 24 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Memory Use Allocated | Real 2216252 | Hollerith 263696 | Integer 1160650 | Max Pairs 13926000 | nblistReal 501336 | nblist Int 2283534 | Total 90113 kbytes | Duplicated 0 dihedrals | Duplicated 0 dihedrals BOX TYPE: RECTILINEAR -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- 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 = 8.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 4, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00200, vlimit = 20.00000 Berendsen (weak-coupling) temperature regulation: temp0 = 300.00000, tempi = 300.00000, tautp = 1.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00001 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 74.141 Box Y = 77.969 Box Z = 88.178 Alpha = 90.000 Beta = 90.000 Gamma = 90.000 NFFT1 = 80 NFFT2 = 80 NFFT3 = 90 Cutoff= 8.000 Tol =0.100E-04 Ewald Coefficient = 0.34864 Interpolation order = 4 QMMM options: ifqnt = True nquant = 63 qmgb = 0 qmcharge = 0 adjust_q = 2 spin = 1 qmcut = 8.0000 qmshake = 1 lnk_atomic_no = 1 lnk_dis = 1.0900 qmmm_int = 1 qm_theory = AM1 verbosity = 4 qmqmdx = Analytical tight_p_conv = False (converge density to 0.05xSqrt[SCFCRT]) scfconv = 0.100E-07 itrmax = 1000 printcharges = False peptide_corr = False qmqmrij_incore = True qmmmrij_incore = True qmqm_erep_incore = True pseudo_diag = True pseudo_diag_criteria = 0.0500 diag_routine = 1 qm_ewald = 1 qm_pme = True kmaxqx = 5 kmaxqy = 5 kmaxqz = 5 ksqmaxq = 27 | MPI Timing options: | profile_mpi = 0 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 0.000 ps Number of triangulated 3-point waters found: 12795 | Atom division among processors: | 0 41778 |QMMM: Running QMMM calculation in parallel mode on 1 threads. |QMMM: All atom division among threads: |QMMM: Start End Count |QMMM: Thread( 0): 1-> 41778 ( 41778) |QMMM: Quantum atom + link atom division among threads: |QMMM: Start End Count |QMMM: Thread( 0): 1-> 66 ( 66) Sum of charges from parm topology file = -0.00000011 Forcing neutrality... | Running AMBER/MPI version on 1 nodes QMMM: ADJUSTING CHARGES QMMM: ---------------------------------------------------------------------- QMMM: adjust_q = 2 QMMM: Uniformally adjusting the charge of MM atoms to conserve total charge. QMMM: qm_charge = 0 QMMM: QM atom RESP charge sum (inc MM link) = -0.750 QMMM: Adjusting each MM atom resp charge by = 0.000 QMMM: Sum of MM + QM region is now = 0.000 QMMM: ---------------------------------------------------------------------- | # of SOLUTE degrees of freedom (RNDFP): 85280. | # of SOLVENT degrees of freedom (RNDFS): 0. | NDFMIN = 85277. NUM_NOSHAKE = 0 CORRECTED RNDFP = 85277. | TOTAL # of degrees of freedom (RNDF) = 85277. --------------------------------------------------- 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 --------------------------------------------------- | Local SIZE OF NONBOND LIST = 7346286 | TOTAL SIZE OF NONBOND LIST = 7346286 |QMMM: KVector division among threads: |QMMM: Start End Count |QMMM: Thread( 0): 1-> 309 ( 309) QMMM: Ewald - kmaxq(x,y,z) = 5 , 5 , 5 QMMM: Ewald - ksqmaxq = 27 QMMM: Ewald - Total number of k vectors = 309 QMMM: No. QMMM Pairs per QM atom: 621 QMMM: Link Atom Information QMMM: ------------------------------------------------------------------------ QMMM: nlink = 3 Link Coords Resp Charges QMMM: MM(typ) - QM(typ) X Y Z MM QM QMMM: 1583 N 1585 CT 0.111 2.087 -2.877 -0.348 -0.264 QMMM: 1619 CT 1617 N 0.523 4.461 3.808 -0.060 -0.416 QMMM: 3346 N 3348 CT 1.878 -1.357 3.594 -0.416 0.043 QMMM: ------------------------------------------------------------------------ -------------------------------------------------------------------------------- 3.1 QM CALCULATION INFO -------------------------------------------------------------------------------- QMMM: SINGLET STATE CALCULATION QMMM: RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 94 | QMMM: Parameter sets in use: | QMMM: C : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) | QMMM: H : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) | QMMM: N : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) | QMMM: O : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) | QMMM: S : M.J.S.DEWAR et al. INORG. CHEM., 29, 3881, (1990) | QMMM: *** Diagonalization Routine Information *** | QMMM: Pseudo diagonalizations are allowed. | QMMM: Auto diagonalization routine selection is disabled. | QMMM: Using internal diagonalization routine (diag_routine=1). | QMMM: Estimated QM Dynamic Memory Usage (per thread) | QMMM: --------------------------------------------------- | QMMM: QM Atom Type Info : 1216 bytes | QMMM: QM RESP Charge Storage : 504 bytes | QMMM: QM Atom Number List : 264 bytes | QMMM: Link Atom Pairs : 120 bytes | QMMM: QM Atomic Number List : 264 bytes | QMMM: QM-MM Pair List : 166864 bytes | QMMM: QM Atom Mask : 83556 bytes | QMMM: QM Coordinate Arrays : 1338480 bytes | QMMM: Scaled MM Charge Array : 334224 bytes | QMMM: SCF Mulliken Charge Storage : 528 bytes | QMMM: QM Ewald Arrays : 997272 bytes | QMMM: QM Force Arrays : 1004256 bytes | QMMM: Density Matrix : 113568 bytes | QMMM: Density Matrix Copies : 114912 bytes | QMMM: Fock2 Density Matrix Workspace : 8448 bytes | QMMM: Fock Matrix : 113568 bytes | QMMM: Eigen Vector Storage : 225792 bytes | QMMM: QM-QM Elec Repulsion Integrals : 377520 bytes | QMMM: QM 2-Elec Repulsion Integrals : 539808 bytes | QMMM: 1-Electron Matrix : 113568 bytes | QMMM: _REAL_ parameter storage : 108744 bytes | QMMM: integer parameter storage : 2136 bytes | QMMM: QM-QM RIJ Eqns storage : 120120 bytes | QMMM: QM-MM RIJ Eqns storage : 3661416 bytes | QMMM: _REAL_ Scratch arrays : 1977600 bytes | QMMM: Integer Scratch arrays : 557512 bytes | QMMM: --------------------------------------------------- | QMMM: Total Dynamic Memory Usage: 11.408 Mb QMMM: QM Region Cartesian Coordinates (*=link atom) QMMM: QM_NO. MM_NO. ATOM X Y Z QMMM: 1 1585 C -0.4720 1.4342 -2.2276 QMMM: 2 1586 H -1.4629 1.8810 -2.1467 QMMM: 3 1587 C -0.6276 0.0568 -2.8060 QMMM: 4 1588 H 0.3408 -0.4424 -2.8394 QMMM: 5 1589 H -1.2406 -0.5222 -2.1152 QMMM: 6 1590 C -1.2833 -0.0146 -4.1516 QMMM: 7 1591 H -2.3377 0.2568 -4.0994 QMMM: 8 1592 H -0.8088 0.6881 -4.8365 QMMM: 9 1593 C -1.1493 -1.3839 -4.7876 QMMM: 10 1594 H -1.5525 -1.3386 -5.7993 QMMM: 11 1595 H -0.0837 -1.5699 -4.9219 QMMM: 12 1596 N -1.6677 -2.4993 -4.0582 QMMM: 13 1597 H -1.1086 -2.7427 -3.2530 QMMM: 14 1598 C -2.7942 -3.2234 -4.3521 QMMM: 15 1599 N -3.5952 -2.9371 -5.4417 QMMM: 16 1600 H -3.3724 -2.1734 -6.0640 QMMM: 17 1601 H -4.4054 -3.5136 -5.6188 QMMM: 18 1602 N -3.1072 -4.2976 -3.5389 QMMM: 19 1603 H -2.5004 -4.4856 -2.7537 QMMM: 20 1604 H -3.9324 -4.8610 -3.6859 QMMM: 21 1605 C 0.0344 1.4060 -0.7793 QMMM: 22 1606 O -0.2727 0.4854 0.0257 QMMM: 23 1607 N 0.7707 2.5003 -0.3442 QMMM: 24 1608 H 1.0601 3.2134 -0.9983 QMMM: 25 1609 C 1.3612 2.5218 0.9566 QMMM: 26 1610 H 1.0008 1.6566 1.5131 QMMM: 27 1611 C 2.8871 2.3990 1.0078 QMMM: 28 1612 H 3.2241 3.2554 0.4237 QMMM: 29 1613 H 3.2196 2.6007 2.0260 QMMM: 30 1614 S 3.7860 0.9564 0.5209 QMMM: 31 1615 C 0.8791 3.7849 1.7760 QMMM: 32 1616 O 0.5148 4.8610 1.2308 QMMM: 33 1617 N 0.8384 3.6449 3.1583 QMMM: 34 1618 H 1.1236 2.7731 3.5811 QMMM: 35 3348 C 1.9600 -1.5251 2.5202 QMMM: 36 3349 H 1.6905 -0.6169 1.9811 QMMM: 37 3350 C 3.3755 -1.7855 2.0988 QMMM: 38 3351 H 3.6908 -2.7119 2.5788 QMMM: 39 3352 H 3.4261 -2.0334 1.0386 QMMM: 40 3353 S 4.4054 -0.3488 2.2044 QMMM: 41 3354 C 1.0046 -2.6213 2.1015 QMMM: 42 3355 O 0.8619 -3.6432 2.8251 QMMM: 43 3356 N 0.2941 -2.4008 0.9536 QMMM: 44 3357 H 0.4108 -1.5787 0.3786 QMMM: 45 3358 C -0.8151 -3.2410 0.5907 QMMM: 46 3359 H -0.7582 -4.1800 1.1413 QMMM: 47 3360 C -2.1686 -2.6105 0.9081 QMMM: 48 3361 H -2.2550 -1.6942 0.3241 QMMM: 49 3362 H -2.9354 -3.2939 0.5434 QMMM: 50 3363 C -2.3860 -2.3325 2.3406 QMMM: 51 3364 C -2.1265 -1.0616 2.8484 QMMM: 52 3365 H -1.7242 -0.3091 2.1864 QMMM: 53 3366 C -2.3774 -0.7639 4.1778 QMMM: 54 3367 H -2.1947 0.2342 4.5478 QMMM: 55 3368 C -2.8760 -1.7411 5.0265 QMMM: 56 3369 H -3.0722 -1.5144 6.0640 QMMM: 57 3370 C -3.1262 -3.0118 4.5326 QMMM: 58 3371 H -3.5078 -3.7765 5.1929 QMMM: 59 3372 C -2.8894 -3.3059 3.1988 QMMM: 60 3373 H -3.0875 -4.2991 2.8236 QMMM: 61 3374 C -0.7685 -3.7054 -0.9225 QMMM: 62 3375 O -1.4237 -4.7625 -1.1889 QMMM: 63 3376 O -0.0486 -3.0664 -1.7853 QMMM: 64 *H 0.1111 2.0868 -2.8773 QMMM: 65 *H 0.5232 4.4614 3.8079 QMMM: 66 *H 1.8784 -1.3568 3.5940 -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- QMMM: Allocating qmmmrijdata array as 11 x 41607 QMMM: to hold min npairs of 621 and nquant per thread of 66 QMMM: QMMM: SCF Convergence Information QMMM: (*) = Pseudo Diagonalisation QMMM: Cycle Energy dE dP QMMM: 1 -1308176.2745695 -1308176.2745695 0.0000000000000 QMMM: 2 -1340816.5483642 -32640.273794644 0.60299277770883 QMMM: 3 -1319086.9980602 21729.550303969 1.7001347527666 QMMM: 4 -1210137.3664722 108949.63158804 1.9988810003609 QMMM: 5 -1227170.6193526 -17033.252880441 1.9999999999855 QMMM: 6 -1239445.6645597 -12275.045207049 1.9501721680447 QMMM: 7 -1250494.9773493 -11049.312789600 1.9003930873030 QMMM: 8 -1259574.4475173 -9079.4701680737 1.8504050099637 QMMM: 9 -1269115.2250636 -9540.7775463073 1.8009429985594 QMMM: 10 -1277911.5241812 -8796.2991175209 1.7512782764124 QMMM: 11 -1285246.1965404 -7334.6723592388 1.7016136357298 QMMM: 12 -1291965.0757094 -6718.8791689738 1.6515919725972 QMMM: 13 -1298356.8863567 -6391.8106473193 1.6011053148636 QMMM: 14 -1304601.6348532 -6244.7484965527 1.5507268922840 QMMM: 15 -1310279.7741656 -5678.1393123185 1.4985879868518 QMMM: 16 -1316369.5238473 -6089.7496816893 1.4464793322837 QMMM: 17 -1318225.9674910 -1856.4436437848 1.4077210700860 QMMM: 18 -1321816.2024920 -3590.2350010008 1.3660467803416 QMMM: 19 -1327122.7346238 -5306.5321317355 1.3265985932093 QMMM: 20 -1327473.2346113 -350.49998753751 1.2816908406801 QMMM: 21 -1329805.2936777 -2332.0590663718 1.2315781187620 QMMM: 22 -1334957.4942290 -5152.2005512721 1.1532245801579 QMMM: 23 -1335342.9378387 -385.44360971684 1.0387356710346 QMMM: 24 -1337984.0747264 -2641.1368877252 0.97881979711947 QMMM: 25 -1346325.0904769 -8341.0157504671 0.76035296653715 QMMM: 26 -1340802.3510549 5522.7394219728 0.65530056117218 QMMM: 27 -1341593.4439112 -791.09285633499 0.62808022008251 QMMM: 28 -1341920.2602007 -326.81628946378 0.57643862211165 QMMM: 29 -1342011.9190248 -91.658824107377 0.51840793888735 QMMM: 30 -1342135.1839857 -123.26496094349 0.46170937298376 QMMM: 31 -1342256.1538839 -120.96989816707 0.40817752493006 QMMM: 32 -1342223.5977853 32.556098657893 0.35682155636880 QMMM: 33 -1342217.1310519 6.4667333767284 0.30236004067624 QMMM: 34 -1342251.8304571 -34.699405189371 0.24800447440724 QMMM: 35 -1342206.1115098 45.718947288347 0.19206388651321 QMMM: 36 -1342201.2083478 4.9031619471498 0.14483974839479 QMMM: 37 -1342218.7044855 -17.496137715178 0.99140997396154E-01 QMMM: 38 -1342212.4167798 6.2877057092264 0.58672621085461E-01 QMMM: 39 -1342215.5534181 -3.1366382872220 0.10485682011947E-01 QMMM: 40* -1342216.5144898 -0.96107169240713 0.41041435172087E-02 QMMM: 41* -1342216.1743774 0.34011245099828 0.13153342302339E-02 QMMM: 42* -1342216.1709262 0.34511671401560E-02 0.62289070960464E-03 QMMM: 43* -1342216.1453034 0.25622751796618E-01 0.36094838224887E-03 QMMM: 44* -1342216.1437100 0.15934805851430E-02 0.11971013390788E-04 QMMM: 45* -1342216.1436717 0.38231955841184E-04 0.75839644892994E-05 QMMM: 46* -1342216.1433507 0.32108230516315E-03 0.54710600194685E-05 QMMM: 47* -1342216.1431104 0.24025002494454E-03 0.13029901477779E-05 QMMM: 48* -1342216.1431272 -0.16843900084496E-04 0.47695933869107E-06 QMMM: 49* -1342216.1431378 -0.10604970157146E-04 0.31099040453952E-06 QMMM: 50* -1342216.1431049 0.32931333407760E-04 0.10990692156376E-06 QMMM: 51* -1342216.1431069 -0.20174775272608E-05 0.17668157159534E-07 QMMM: 52* -1342216.1431069 0.0000000000000 0.0000000000000 QMMM: 53 -1342216.1422753 0.83165080286562E-03 0.10869249031931E-05 QMMM: 54 -1342216.1418565 0.41878013871610E-03 0.56524456382157E-06 QMMM: 55 -1342216.1413448 0.51169935613871E-03 0.28780307748111E-06 QMMM: 56 -1342216.1413037 0.41065504774451E-04 0.99898853411773E-07 QMMM: 57 -1342216.1412765 0.27213711291552E-04 0.60585352068543E-07 QMMM: 58 -1342216.1412300 0.46485336497426E-04 0.38858246176332E-07 QMMM: 59 -1342216.1412292 0.82561746239662E-06 0.38289944548353E-08 QMMM: 60 -1342216.1412287 0.53644180297852E-06 0.32708242780899E-08 QMMM: 61 -1342216.1412277 0.98650343716145E-06 0.25052011576321E-08 QMMM: 62 -1342216.1412276 0.65192580223083E-07 0.70695760356898E-09 QMMM: 63 -1342216.1412276 0.50058588385582E-07 0.44974801660658E-09 QMMM: 64 -1342216.1412275 0.10058283805847E-06 0.30061220179789E-09 QMMM: 65 -1342216.1412275 0.10477378964424E-07 0.51969539782704E-10 QMMM: 66 -1342216.1412275 0.76834112405777E-08 0.41889824942132E-10 QMMM: SCF Converged to 0.1000E-07 in: 66 Cycles QMMM: QMMM: SCF Energy = -190.67114917058279 KCal/mol, -797.76808812971842 KJ/mol QMMM: QMMM: Electronic energy = -58202.85942619 eV ( -1342216.14122746 KCal/mol) QMMM: QM core - QM core energy = 51371.76091414 eV ( 1184684.17844108 KCal/mol) QMMM: QM core - MM atom energy = 466.61705384 eV ( 10760.65587851 KCal/mol) QMMM: Total core - core energy = 51838.37796798 eV ( 1195444.83431959 KCal/mol) QMMM: Total energy = -6364.48145821 eV ( -146771.30690787 KCal/mol) QMMM: QMMM: Forces on QM atoms from SCF calculation QMMM: Atm 1: 3.80951662786718 13.17622365265703 -25.95675172450153 QMMM: Atm 2: 30.27737353887026 -15.90201797174860 -1.02623551577989 QMMM: Atm 3: -0.93007318277899 -4.18104122005044 -0.83415389570757 QMMM: Atm 4: -28.45869459773842 12.20220640460049 0.97889420607750 QMMM: Atm 5: 15.51533512823870 17.08906483903650 -23.69577089073542 QMMM: Atm 6: 1.08770891840605 1.23017278398252 -4.69908529302251 QMMM: Atm 7: 25.51412460094082 -8.19826701136158 -5.85305570982191 QMMM: Atm 8: -13.40772686700972 -19.66471972971632 17.87218791927805 QMMM: Atm 9: 7.70468309379623 2.73974799564669 -5.01185443763679 QMMM: Atm 10: 15.63900948164802 -2.62540810967025 27.51327683286488 QMMM: Atm 11: -37.29162775707514 8.82740756901868 1.07785466037931 QMMM: Atm 12: -2.06569612554408 -4.23900284820286 -2.75420794085980 QMMM: Atm 13: 4.33792240419039 4.36110792892193 -0.65098791440573 QMMM: Atm 14: 17.20106760404351 7.87319027987392 7.71537551171550 QMMM: Atm 15: -0.13824959409170 1.58148660772529 0.41583478539451 QMMM: Atm 16: 5.84308762115725 13.49707393943445 -11.35439505471866 QMMM: Atm 17: -11.51279762428336 -11.82212216283065 -0.80036244175638 QMMM: Atm 18: 3.83092970264073 2.50429117120905 4.58131541148755 QMMM: Atm 19: 8.82885821602972 4.00805833005739 4.31945951975063 QMMM: Atm 20: -14.31783955515623 -11.93657931077414 -4.02892537860343 QMMM: Atm 21: -5.46076492173901 -1.15629524591696 -3.23986363163769 QMMM: Atm 22: -2.62295662740739 -10.39420994886169 15.75347461630834 QMMM: Atm 23: 0.39823504283111 5.24222474006147 17.57675286917308 QMMM: Atm 24: 0.30847209626252 0.93316901754937 -7.21337040422518 QMMM: Atm 25: 1.34386335177104 -9.52417432424272 -8.32568736153553 QMMM: Atm 26: 18.43381452253807 29.82012382916528 -18.69875831035483 QMMM: Atm 27: 6.30438424637689 9.32225036767713 -6.57373420022357 QMMM: Atm 28: -24.57605027219111 -16.51110235755962 27.04724932344704 QMMM: Atm 29: -1.33149363619265 -6.10798388472449 -29.14057216530136 QMMM: Atm 30: 1.48709751704040 2.72241498032538 -4.42797532343551 QMMM: Atm 31: 4.78674772346623 -22.51094375652011 3.77291505367265 QMMM: Atm 32: -11.87746236816930 33.64846350470410 -19.70599397197540 QMMM: Atm 33: 9.84158761536109 -42.19456955745775 -23.30328031214178 QMMM: Atm 34: 5.42289737403204 -15.84484041427755 -0.00180302877698 QMMM: Atm 35: -14.53885122936320 6.25797569752661 31.44852426067375 QMMM: Atm 36: 16.28863185440655 -36.35646809278957 4.88469330763250 QMMM: Atm 37: 1.79435305438709 -12.70500381577207 1.83914656987138 QMMM: Atm 38: -23.19545351617797 8.69018973790772 -21.03443910345635 QMMM: Atm 39: 7.00367729213350 10.20013299855561 31.16040581781438 QMMM: Atm 40: 11.29619262450713 -13.40077865206857 1.79332316620280 QMMM: Atm 41: 15.12829776631432 2.53051024973244 7.76334489198933 QMMM: Atm 42: -3.09840402819255 -5.97168147302195 0.13988049855030 QMMM: Atm 43: -3.75211739914312 0.85685256297963 -5.97523160302488 QMMM: Atm 44: -4.80191214810032 5.14210931784179 -7.75944988359547 QMMM: Atm 45: -6.31992382586335 -1.09144730323165 30.49570213604149 QMMM: Atm 46: -5.13289208556531 28.53900128388834 -21.43879290663882 QMMM: Atm 47: -10.99712575507571 1.67757773871700 1.60084596986889 QMMM: Atm 48: 3.39860041042124 -27.81211023449973 13.47690697624734 QMMM: Atm 49: 19.90157036266534 21.08326939824944 8.64448189751733 QMMM: Atm 50: 0.31288173655737 -0.27099907839003 0.37531462513125 QMMM: Atm 51: -0.02618646448700 -0.64242317238760 0.22521756917912 QMMM: Atm 52: -7.65824012936611 -15.63946865568964 11.82608179079140 QMMM: Atm 53: -0.50293777008608 1.76394911281765 0.27829619685780 QMMM: Atm 54: -3.44666708793450 -16.84024744069949 -6.28728395563951 QMMM: Atm 55: -0.74894378437730 -0.28466824925638 3.36587144360886 QMMM: Atm 56: 3.01590706160021 -4.11595442949367 -17.38304904214744 QMMM: Atm 57: 0.17611168930966 -0.14578824721100 0.77324703611067 QMMM: Atm 58: 7.41087435976765 16.23059617526379 -14.55180700818884 QMMM: Atm 59: 0.21334727300555 -2.01259051260010 0.54893633421445 QMMM: Atm 60: 2.51147480641955 17.75217150366545 6.84167352103064 QMMM: Atm 61: -20.91725272738567 -9.73888921054994 27.13562021089467 QMMM: Atm 62: -15.08048855545271 -30.31804314770216 -4.10491246330637 QMMM: Atm 63: 34.77062319203274 30.03705748801068 -50.04024501161582 QMMM: Atm 64: -18.15925903792186 -4.93407336424585 7.04795318662533 QMMM: Atm 65: -20.42046173763665 68.22049057366051 59.93041977817585 QMMM: Atm 66: 3.13925298775034 -1.39393503663449 -23.92513849428978 NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 441.86 PRESS = 0.0 Etot = -85676.7344 EKtot = 37439.0113 EPtot = -123115.7458 BOND = 108.4231 ANGLE = 494.6954 DIHED = 1781.5727 1-4 NB = 662.0624 1-4 EEL = 7261.2905 VDWAALS = 5881.9859 EELEC = -139115.1047 EHBOND = 0.0000 RESTRAINT = 0.0000 AM1ESCF= -190.6711 Ewald error estimate: 0.4855E-01 ------------------------------------------------------------------------------ QMMM: No. QMMM Pairs per QM atom: 621 QMMM: Link Atom Information QMMM: ------------------------------------------------------------------------ QMMM: nlink = 3 Link Coords Resp Charges QMMM: MM(typ) - QM(typ) X Y Z MM QM QMMM: 1583 N 1585 CT 0.111 2.087 -2.877 -0.348 -0.264 QMMM: 1619 CT 1617 N 0.523 4.461 3.808 -0.060 -0.416 QMMM: 3346 N 3348 CT 1.878 -1.357 3.594 -0.416 0.043 QMMM: ------------------------------------------------------------------------ QMMM: QMMM: SCF Convergence Information QMMM: (*) = Pseudo Diagonalisation QMMM: Cycle Energy dE dP QMMM: 1 -1342216.1412275 -1342216.1412275 0.0000000000000 QMMM: 2 -1342216.1412275 0.51222741603851E-08 0.31740388095614E-10 QMMM: 3 -1342216.1412274 0.30267983675003E-08 0.23393953441087E-10 QMMM: SCF Converged to 0.1000E-07 in: 3 Cycles QMMM: QMMM: SCF Energy = -190.67114917157778 KCal/mol, -797.76808813388152 KJ/mol QMMM: QMMM: Electronic energy = -58202.85942619 eV ( -1342216.14122745 KCal/mol) QMMM: QM core - QM core energy = 51371.76091414 eV ( 1184684.17844108 KCal/mol) QMMM: QM core - MM atom energy = 466.61705384 eV ( 10760.65587850 KCal/mol) QMMM: Total core - core energy = 51838.37796798 eV ( 1195444.83431958 KCal/mol) QMMM: Total energy = -6364.48145821 eV ( -146771.30690787 KCal/mol) QMMM: QMMM: Forces on QM atoms from SCF calculation QMMM: Atm 1: 3.80951662725364 13.17622365277539 -25.95675172493948 QMMM: Atm 2: 30.27737353885554 -15.90201797181898 -1.02623551585732 QMMM: Atm 3: -0.93007318243089 -4.18104122023714 -0.83415389568542 QMMM: Atm 4: -28.45869459764579 12.20220640472424 0.97889420611032 QMMM: Atm 5: 15.51533512830549 17.08906483917720 -23.69577089066151 QMMM: Atm 6: 1.08770891825474 1.23017278345367 -4.69908529335175 QMMM: Atm 7: 25.51412460104811 -8.19826701125821 -5.85305570963104 QMMM: Atm 8: -13.40772686700031 -19.66471972961451 17.87218791942936 QMMM: Atm 9: 7.70468309329396 2.73974799536623 -5.01185443744994 QMMM: Atm 10: 15.63900948176021 -2.62540810957393 27.51327683284995 QMMM: Atm 11: -37.29162775707465 8.82740756934211 1.07785466028212 QMMM: Atm 12: -2.06569612528444 -4.23900284814093 -2.75420794064429 QMMM: Atm 13: 4.33792240425812 4.36110792884818 -0.65098791465757 QMMM: Atm 14: 17.20106760418394 7.87319027981366 7.71537551180885 QMMM: Atm 15: -0.13824959443980 1.58148660777594 0.41583478534327 QMMM: Atm 16: 5.84308762094376 13.49707393921251 -11.35439505474989 QMMM: Atm 17: -11.51279762408519 -11.82212216269058 -0.80036244189119 QMMM: Atm 18: 3.83092970303838 2.50429117121697 4.58131541178342 QMMM: Atm 19: 8.82885821588171 4.00805833011878 4.31945951960216 QMMM: Atm 20: -14.31783955516897 -11.93657931073945 -4.02892537868154 QMMM: Atm 21: -5.46076492111494 -1.15629524513231 -3.23986363152160 QMMM: Atm 22: -2.62295662765249 -10.39420994959696 15.75347461627865 QMMM: Atm 23: 0.39823504270733 5.24222473998649 17.57675286910331 QMMM: Atm 24: 0.30847209633417 0.93316901770392 -7.21337040442236 QMMM: Atm 25: 1.34386335237513 -9.52417432274887 -8.32568736091861 QMMM: Atm 26: 18.43381452250767 29.82012382952541 -18.69875831035050 QMMM: Atm 27: 6.30438424318553 9.32225036507647 -6.57373419908311 QMMM: Atm 28: -24.57605027155655 -16.51110235814703 27.04724932259803 QMMM: Atm 29: -1.33149363623778 -6.10798388475960 -29.14057216561841 QMMM: Atm 30: 1.48709752490902 2.72241498429166 -4.42797531948325 QMMM: Atm 31: 4.78674772257798 -22.51094375679941 3.77291505399928 QMMM: Atm 32: -11.87746236808910 33.64846350475882 -19.70599397188142 QMMM: Atm 33: 9.84158761567864 -42.19456955750613 -23.30328031264986 QMMM: Atm 34: 5.42289737393828 -15.84484041432972 -0.00180302877378 QMMM: Atm 35: -14.53885122847521 6.25797569720918 31.44852426064480 QMMM: Atm 36: 16.28863185420609 -36.35646809301045 4.88469330775644 QMMM: Atm 37: 1.79435305745641 -12.70500381538248 1.83914657238781 QMMM: Atm 38: -23.19545351715765 8.69018973724889 -21.03443910385457 QMMM: Atm 39: 7.00367729209950 10.20013299858189 31.16040581813007 QMMM: Atm 40: 11.29619261750437 -13.40077865381311 1.79332316001014 QMMM: Atm 41: 15.12829776619824 2.53051025058694 7.76334489124679 QMMM: Atm 42: -3.09840402816774 -5.97168147306931 0.13988049870054 QMMM: Atm 43: -3.75211739940208 0.85685256310189 -5.97523160263884 QMMM: Atm 44: -4.80191214810351 5.14210931785499 -7.75944988374236 QMMM: Atm 45: -6.31992382689768 -1.09144730399365 30.49570213597098 QMMM: Atm 46: -5.13289208541844 28.53900128370121 -21.43879290655425 QMMM: Atm 47: -10.99712575446188 1.67757773943322 1.60084597011110 QMMM: Atm 48: 3.39860041045096 -27.81211023446758 13.47690697633172 QMMM: Atm 49: 19.90157036236688 21.08326939830210 8.64448189751734 QMMM: Atm 50: 0.31288173484292 -0.27099908286079 0.37531462557251 QMMM: Atm 51: -0.02618646430830 -0.64242316939432 0.22521757283728 QMMM: Atm 52: -7.65824012929928 -15.63946865583088 11.82608179085464 QMMM: Atm 53: -0.50293776878489 1.76394911441662 0.27829619208142 QMMM: Atm 54: -3.44666708794695 -16.84024744069996 -6.28728395562090 QMMM: Atm 55: -0.74894378585001 -0.28466825380483 3.36587144427635 QMMM: Atm 56: 3.01590706159770 -4.11595442949386 -17.38304904211760 QMMM: Atm 57: 0.17611168925238 -0.14578824367853 0.77324703937306 QMMM: Atm 58: 7.41087435978854 16.23059617520827 -14.55180700810973 QMMM: Atm 59: 0.21334727475408 -2.01259051172710 0.54893633049636 QMMM: Atm 60: 2.51147480638476 17.75217150361633 6.84167352105694 QMMM: Atm 61: -20.91725272731482 -9.73888921054225 27.13562021091993 QMMM: Atm 62: -15.08048855533911 -30.31804314737433 -4.10491246331844 QMMM: Atm 63: 34.77062319229208 30.03705748764779 -50.04024501131810 QMMM: Atm 64: -18.15925903783938 -4.93407336438835 7.04795318672934 QMMM: Atm 65: -20.42046173807476 68.22049057355203 59.93041977805822 QMMM: Atm 66: 3.13925298754866 -1.39393503662516 -23.92513849443337 NSTEP = 1 TIME(PS) = 0.002 TEMP(K) = 342.45 PRESS = 0.0 Etot = -94099.6168 EKtot = 29016.1290 EPtot = -123115.7458 BOND = 108.4231 ANGLE = 494.6954 DIHED = 1781.5727 1-4 NB = 662.0624 1-4 EEL = 7261.2905 VDWAALS = 5881.9859 EELEC = -139115.1047 EHBOND = 0.0000 RESTRAINT = 0.0000 AM1ESCF= -190.6711 Ewald error estimate: 0.4855E-01 ------------------------------------------------------------------------------ QMMM: No. QMMM Pairs per QM atom: 625 QMMM: Link Atom Information QMMM: ------------------------------------------------------------------------ QMMM: nlink = 3 Link Coords Resp Charges QMMM: MM(typ) - QM(typ) X Y Z MM QM QMMM: 1583 N 1585 CT 0.105 2.111 -2.902 -0.348 -0.264 QMMM: 1619 CT 1617 N 0.523 4.478 3.802 -0.060 -0.416 QMMM: 3346 N 3348 CT 1.865 -1.341 3.577 -0.416 0.043 QMMM: ------------------------------------------------------------------------ QMMM: Allocating qmmmrijdata array as 11 x 41875 QMMM: to hold min npairs of 625 and nquant per thread of 66 QMMM: QMMM: SCF Convergence Information QMMM: (*) = Pseudo Diagonalisation QMMM: Cycle Energy dE dP QMMM: 1 -1342858.5715601 -1342858.5715601 0.0000000000000 QMMM: 2 -1342869.4454462 -10.873886073008 0.75695202820105E-02 QMMM: 3 -1342870.1525482 -0.70710203191265 0.30721393786775E-02 QMMM: 4* -1342869.9897639 0.16278428491205 0.14952744938359E-02 QMMM: 5* -1342869.5210500 0.46871392196044 0.38689820091409E-03 QMMM: 6* -1342869.4020889 0.11896111071110 0.27137720296855E-03 QMMM: 7* -1342869.2386020 0.16348688025028 0.18964795977627E-03 QMMM: 8* -1342869.2314823 0.71197322104126E-02 0.71693367705850E-04 QMMM: 9* -1342869.2250510 0.64312710892409E-02 0.51160295292174E-04 QMMM: 10* -1342869.2077003 0.17350737703964E-01 0.36862304164886E-04 QMMM: 11* -1342869.2060793 0.16210328321904E-02 0.34017259764596E-05 QMMM: 12* -1342869.2056116 0.46767876483500E-03 0.23856692716873E-05 QMMM: 13* -1342869.2051313 0.48022950068116E-03 0.21743757891990E-05 QMMM: 14* -1342869.2050584 0.72909053415060E-04 0.50943587948105E-06 QMMM: 15* -1342869.2050502 0.82624610513449E-05 0.34370957369134E-06 QMMM: 16* -1342869.2049455 0.10469835251570E-03 0.22373741970227E-06 QMMM: 17* -1342869.2049955 -0.50066504627466E-04 0.19456381705751E-06 QMMM: 18* -1342869.2049815 0.14052959159017E-04 0.34887667643702E-07 QMMM: 19* -1342869.2049815 0.0000000000000 0.0000000000000 QMMM: 20 -1342869.2039071 0.10743674356490E-02 0.92029535636584E-06 QMMM: 21 -1342869.2033483 0.55878795683384E-03 0.48821858888992E-06 QMMM: 22 -1342869.2027110 0.63732755370438E-03 0.27428536575336E-06 QMMM: 23 -1342869.2026892 0.21834392100573E-04 0.82565846160065E-07 QMMM: 24 -1342869.2026705 0.18690712749958E-04 0.55470465776253E-07 QMMM: 25 -1342869.2026299 0.40618469938636E-04 0.38350458586578E-07 QMMM: 26 -1342869.2026285 0.14097895473242E-05 0.63972480646157E-08 QMMM: 27 -1342869.2026279 0.52899122238159E-06 0.42260754895551E-08 QMMM: 28 -1342869.2026273 0.67660585045815E-06 0.28625035675134E-08 QMMM: 29 -1342869.2026273 -0.30035153031349E-07 0.84022433455289E-09 QMMM: 30 -1342869.2026272 0.40512531995773E-07 0.57271165587736E-09 QMMM: 31 -1342869.2026271 0.14924444258213E-06 0.39989211941815E-09 QMMM: 32 -1342869.2026271 0.32363459467888E-07 0.63391958349257E-10 QMMM: 33 -1342869.2026270 0.16298145055771E-07 0.46327830460768E-10 QMMM: 34 -1342869.2026270 0.24680048227310E-07 0.35105696127857E-10 QMMM: 35 -1342869.2026270 -0.93132257461548E-09 0.10102363390274E-10 QMMM: SCF Converged to 0.1000E-07 in: 35 Cycles QMMM: QMMM: SCF Energy = -184.38946515136558 KCal/mol, -771.48552219331361 KJ/mol QMMM: QMMM: Electronic energy = -58231.17829353 eV ( -1342869.20262702 KCal/mol) QMMM: QM core - QM core energy = 51406.04216791 eV ( 1185474.73843406 KCal/mol) QMMM: QM core - MM atom energy = 460.92706167 eV ( 10629.43896910 KCal/mol) QMMM: Total core - core energy = 51866.96922957 eV ( 1196104.17740317 KCal/mol) QMMM: Total energy = -6364.20906395 eV ( -146765.02522385 KCal/mol) QMMM: QMMM: Forces on QM atoms from SCF calculation QMMM: Atm 1: 10.05279622604656 45.43221464882513 -22.81388931291299 QMMM: Atm 2: 28.73185682215778 -15.90934321584576 3.69271788107010 QMMM: Atm 3: -5.98087779534531 -33.31654295590629 -18.37772575770204 QMMM: Atm 4: -27.63914177486518 10.52628385841198 -1.38096251418120 QMMM: Atm 5: 12.93844934183885 13.71263913645418 -25.05304428664350 QMMM: Atm 6: 0.82161726444989 -13.46160546385309 7.45504078971215 QMMM: Atm 7: 27.38816046992308 -5.70156707264009 -9.62318957888723 QMMM: Atm 8: -17.39687573773802 -23.13610425647959 18.58328411012752 QMMM: Atm 9: 14.33467536383516 40.22485479933270 -6.50058244794996 QMMM: Atm 10: 17.06206523991505 -8.26810426168472 27.73366840512339 QMMM: Atm 11: -40.56292546423082 1.17168244292059 -0.92292061292378 QMMM: Atm 12: -9.25043582974036 -18.16261332545689 3.00962914640539 QMMM: Atm 13: 5.36491147827163 5.10216747274275 -2.30776940327875 QMMM: Atm 14: 0.13733691192662 29.92109829464244 -31.30403313072296 QMMM: Atm 15: 11.81246879777503 -6.35866880300806 19.55142939010895 QMMM: Atm 16: 11.35993048045974 13.49726998412272 -5.36412591662403 QMMM: Atm 17: -10.88910876570279 -12.47280997755236 -0.30026260573804 QMMM: Atm 18: 12.38785746156063 4.76064187742101 10.84540103201100 QMMM: Atm 19: 3.51222861949763 -4.64740648135549 8.51272022631814 QMMM: Atm 20: -12.59669647420855 -13.84011071790329 -1.07443176046846 QMMM: Atm 21: -3.53333294324002 16.65789887447042 1.66491887774309 QMMM: Atm 22: -2.68006911589946 -17.98366151860734 21.23812862024611 QMMM: Atm 23: 3.31477218228008 -0.34998818372620 14.89614798324635 QMMM: Atm 24: -6.03517730113695 -0.85301593715008 -13.75059212872256 QMMM: Atm 25: -4.67064885935103 -10.25852839011795 -2.46301461460577 QMMM: Atm 26: 16.79778526653387 30.28295282146934 -18.05630160596133 QMMM: Atm 27: 11.48414761798006 13.66157540414846 -9.54174473866822 QMMM: Atm 28: -25.28613047120159 -15.06205899056148 24.23608599815126 QMMM: Atm 29: -5.56789272980158 -6.25372318760366 -27.88917400928865 QMMM: Atm 30: 2.58432586019010 -1.85310422279628 -3.68684476981237 QMMM: Atm 31: -3.60629898710768 4.86065325525595 -7.04159287243143 QMMM: Atm 32: 0.63916746608904 -3.70601942392407 0.20333214311013 QMMM: Atm 33: 9.32879375114123 -35.28663865589370 -30.26390492285407 QMMM: Atm 34: 4.37609163902408 -16.86329230385349 -3.16523732266527 QMMM: Atm 35: -24.71419463607091 18.09154242110558 38.00419225591219 QMMM: Atm 36: 14.84940847426054 -34.69124408712557 4.99177378252495 QMMM: Atm 37: 10.06782908861205 -13.87498882667444 -0.52701250100073 QMMM: Atm 38: -16.31049214738881 8.72837285174672 -24.77942942146669 QMMM: Atm 39: 10.39840901431379 8.17076136120461 32.09855921889023 QMMM: Atm 40: 10.37766688027214 -17.59833609619280 2.05065390294374 QMMM: Atm 41: 5.78123008128191 -1.19316235081469 -4.95262982080519 QMMM: Atm 42: -4.28851069047572 -7.63368061600175 1.39136245987923 QMMM: Atm 43: -7.99904325450711 -15.79542383912678 3.60635395794200 QMMM: Atm 44: -9.86478673366402 1.74179427019808 -10.10120224929463 QMMM: Atm 45: -8.09141718274236 9.52091222130035 25.75319559181863 QMMM: Atm 46: 1.26514819923455 34.52049137610408 -17.89276702563247 QMMM: Atm 47: -7.18772319459975 -2.71730263532741 -27.03915079705726 QMMM: Atm 48: 6.53856269038026 -22.94615377364573 13.65323149037155 QMMM: Atm 49: 23.36869303764342 15.52455414594342 9.42532142517123 QMMM: Atm 50: 2.54222956146007 10.76232076583079 33.37361232687700 QMMM: Atm 51: -7.80381711359024 -4.05723550167382 20.38551785246487 QMMM: Atm 52: -7.95762051616763 -16.71055085541490 13.13037827466277 QMMM: Atm 53: 3.63445579529176 0.98394517542095 -23.84705361040473 QMMM: Atm 54: -1.05498792989768 -16.05833582819411 -12.60904921660043 QMMM: Atm 55: -0.59954428970688 -6.26101819144899 8.26808183264384 QMMM: Atm 56: 1.12793760469177 -4.79084864262832 -16.74288249202279 QMMM: Atm 57: 3.41481873029622 2.46537323863936 1.70613155712798 QMMM: Atm 58: 6.67864140859051 13.85383884352458 -18.58498584655112 QMMM: Atm 59: -2.79997870891014 2.34306121199240 -1.04377910148125 QMMM: Atm 60: 3.52956797719403 17.77504742833435 6.53402698483077 QMMM: Atm 61: -35.07843141559341 -28.39342178842744 30.57329870028290 QMMM: Atm 62: -2.44528928174476 -8.89151518088018 -1.27108834802754 QMMM: Atm 63: 35.98362264345190 30.18886695355988 -51.15771640908054 QMMM: Atm 64: -14.58395227363491 -2.22353055695409 5.46112600391288 QMMM: Atm 65: -19.91506302165051 68.06012261317757 61.61188572219066 QMMM: Atm 66: 3.04434542541226 -0.27521727654449 -22.61983227572669 NSTEP = 2 TIME(PS) = 0.004 TEMP(K) = 295.16 PRESS = 0.0 Etot = -97503.2728 EKtot = 25009.5582 EPtot = -122512.8310 BOND = 221.4170 ANGLE = 729.0955 DIHED = 1805.1456 1-4 NB = 669.5439 1-4 EEL = 7263.2126 VDWAALS = 5919.8756 EELEC = -138936.7316 EHBOND = 0.0000 RESTRAINT = 0.0000 AM1ESCF= -184.3895 Ewald error estimate: 0.4873E-01 ------------------------------------------------------------------------------ QMMM: No. QMMM Pairs per QM atom: 626 QMMM: Link Atom Information QMMM: ------------------------------------------------------------------------ QMMM: nlink = 3 Link Coords Resp Charges QMMM: MM(typ) - QM(typ) X Y Z MM QM QMMM: 1583 N 1585 CT 0.097 2.130 -2.920 -0.348 -0.264 QMMM: 1619 CT 1617 N 0.526 4.489 3.797 -0.060 -0.416 QMMM: 3346 N 3348 CT 1.855 -1.329 3.565 -0.416 0.043 QMMM: ------------------------------------------------------------------------ QMMM: Allocating qmmmrijdata array as 11 x 41942 QMMM: to hold min npairs of 626 and nquant per thread of 66 QMMM: QMMM: SCF Convergence Information QMMM: (*) = Pseudo Diagonalisation QMMM: Cycle Energy dE dP QMMM: 1 -1343223.1830048 -1343223.1830048 0.0000000000000 QMMM: 2 -1343229.9121380 -6.7291332143359 0.57790807638276E-02 QMMM: 3 -1343230.2361948 -0.32405675435439 0.26342895847142E-02 QMMM: 4* -1343229.7656068 0.47058794973418 0.13321584767362E-02 QMMM: 5* -1343229.3981149 0.36749192327261 0.52530081043711E-03 QMMM: 6* -1343229.3181566 0.79958265414461E-01 0.35580638278243E-03 QMMM: 7* -1343229.2054882 0.11266843858175 0.24280318412040E-03 QMMM: 8* -1343229.2034613 0.20268310327083E-02 0.68961373691723E-04 QMMM: 9* -1343229.1997797 0.36816066130996E-02 0.48981913636448E-04 QMMM: 10* -1343229.1877769 0.12002845993266E-01 0.34964419673544E-04 QMMM: 11* -1343229.1854777 0.22991702426225E-02 0.37271942101569E-05 QMMM: 12* -1343229.1847296 0.74812700040638E-03 0.27038693743986E-05 QMMM: 13* -1343229.1841591 0.57046860456467E-03 0.20819446948650E-05 QMMM: 14* -1343229.1842401 -0.80969883129001E-04 0.52595009014667E-06 QMMM: 15* -1343229.1842441 -0.39897859096527E-05 0.29175335591880E-06 QMMM: 16* -1343229.1842748 -0.30751805752516E-04 0.28785258954223E-06 QMMM: 17* -1343229.1842652 0.96566509455442E-05 0.19990540867099E-06 QMMM: 18* -1343229.1842652 0.0000000000000 0.0000000000000 QMMM: 19 -1343229.1823351 0.19300417043269E-02 0.85935285509819E-06 QMMM: 20 -1343229.1823842 -0.49069290980697E-04 0.21426203278274E-06 QMMM: 21 -1343229.1823568 0.27447473257780E-04 0.81920405126112E-07 QMMM: 22 -1343229.1823041 0.52625779062510E-04 0.51612007334612E-07 QMMM: 23 -1343229.1822922 0.11959346011281E-04 0.18893255626651E-07 QMMM: 24 -1343229.1822854 0.68198423832655E-05 0.14622046018431E-07 QMMM: 25 -1343229.1822717 0.13699987903237E-04 0.10932010408027E-07 QMMM: 26 -1343229.1822723 -0.65192580223083E-06 0.15736851821657E-08 QMMM: 27 -1343229.1822726 -0.30035153031349E-06 0.10084924007003E-08 QMMM: 28 -1343229.1822730 -0.39255246520042E-06 0.68238792394482E-09 QMMM: 29 -1343229.1822729 0.69150701165199E-07 0.11365086649562E-09 QMMM: 30 -1343229.1822729 0.39348378777504E-07 0.92177820931738E-10 QMMM: 31 -1343229.1822728 0.73341652750969E-07 0.70796479789692E-10 QMMM: 32 -1343229.1822728 -0.20954757928848E-08 0.16191048501923E-10 QMMM: SCF Converged to 0.1000E-07 in: 32 Cycles QMMM: QMMM: SCF Energy = -174.71001992514903 KCal/mol, -730.98672336682353 KJ/mol QMMM: QMMM: Electronic energy = -58246.78818233 eV ( -1343229.18227282 KCal/mol) QMMM: QM core - QM core energy = 51435.98348132 eV ( 1186165.21506271 KCal/mol) QMMM: QM core - MM atom energy = 447.01536930 eV ( 10308.62143148 KCal/mol) QMMM: Total core - core energy = 51882.99885062 eV ( 1196473.83649419 KCal/mol) QMMM: Total energy = -6363.78933171 eV ( -146755.34577863 KCal/mol) QMMM: QMMM: Forces on QM atoms from SCF calculation QMMM: Atm 1: 13.70858243576479 67.52239357721076 -21.19814283180857 QMMM: Atm 2: 27.53409170485775 -15.29309817959944 6.87666314674284 QMMM: Atm 3: -6.80627201305485 -53.85991087430747 -25.08509472182998 QMMM: Atm 4: -26.80920155470040 8.93107069289863 -3.31245691511015 QMMM: Atm 5: 11.04745263474560 11.02824219348323 -24.94133859586390 QMMM: Atm 6: -3.09947569839597 -20.13113537670199 12.55815652892325 QMMM: Atm 7: 28.06840212685756 -3.53444505212562 -11.76827487695555 QMMM: Atm 8: -19.80931621977082 -26.10834206736495 18.34372505404771 QMMM: Atm 9: 21.70907280444275 62.73030012275530 -10.98471401024872 QMMM: Atm 10: 17.26350667879268 -11.54462781113534 27.99658906874281 QMMM: Atm 11: -43.29611319512972 -4.58531286087106 -1.65646500196758 QMMM: Atm 12: -12.87403027872977 -23.75585502200742 6.90682155315735 QMMM: Atm 13: 5.35912763027549 3.48511413801343 -2.77188858219735 QMMM: Atm 14: -17.71333125406337 40.47462498456591 -61.06545734626332 QMMM: Atm 15: 24.93566338278164 -12.37547984181783 40.05937934276006 QMMM: Atm 16: 13.55780822898469 12.20602003699006 -1.97298892935254 QMMM: Atm 17: -10.58781687547427 -11.73890031015329 -2.24151055768172 QMMM: Atm 18: 21.69152880376858 10.77142306398959 15.46696081388959 QMMM: Atm 19: -1.61085552324558 -11.41716468972893 10.32893691329019 QMMM: Atm 20: -10.76152657574161 -14.59274966342031 0.41074596725893 QMMM: Atm 21: -0.66120469694132 29.51888151893905 9.87189486971868 QMMM: Atm 22: -1.73103894684023 -20.88047964551134 22.53479228120540 QMMM: Atm 23: 1.85980918128970 -7.80441987833061 8.31258620423715 QMMM: Atm 24: -10.18240072389783 -1.91537382019687 -17.14599822498476 QMMM: Atm 25: -11.59535417356074 -12.08747251048263 5.72530543592389 QMMM: Atm 26: 14.04831546273601 30.24748343616423 -18.24726218900270 QMMM: Atm 27: 17.06353331977869 20.95409710616528 -10.49279525142971 QMMM: Atm 28: -22.91353882356804 -14.40179321865262 20.09187754158862 QMMM: Atm 29: -10.39394637635115 -7.01871090102959 -26.28161086043209 QMMM: Atm 30: 3.89142536313981 -5.72010854566011 -4.84829078025410 QMMM: Atm 31: -11.77948224915886 34.62331128361151 -15.28711450261076 QMMM: Atm 32: 13.01629492222277 -42.24108513333103 20.92859756294862 QMMM: Atm 33: 9.33551616182613 -29.39391841561853 -44.44396817958851 QMMM: Atm 34: 2.92385141692159 -16.72497684569169 -3.50938892940787 QMMM: Atm 35: -33.15621156780653 31.03666805785708 42.43966470956793 QMMM: Atm 36: 12.25954285383666 -32.09612790326108 5.91732924644022 QMMM: Atm 37: 18.82599989588554 -18.74866181039122 -3.10823763302437 QMMM: Atm 38: -8.65041853660271 10.33531198621842 -26.50144505641730 QMMM: Atm 39: 12.04176324822063 7.47655579222170 31.31071990690448 QMMM: Atm 40: 9.65664982845092 -21.81380501098229 4.25878165880842 QMMM: Atm 41: -4.85377609126302 -6.76107286702831 -18.54136099026708 QMMM: Atm 42: -5.53455941334095 -8.50385012823231 1.74074345954430 QMMM: Atm 43: -10.86038463222383 -28.80964619743690 13.22620588214238 QMMM: Atm 44: -12.08756820857502 -0.57696996889075 -11.31472367635819 QMMM: Atm 45: -8.05753027756765 11.32339447301884 20.77247789411918 QMMM: Atm 46: 7.20689582741055 40.28239930615918 -14.94238079083461 QMMM: Atm 47: -8.46056890632740 -3.79939911571819 -48.05765868388171 QMMM: Atm 48: 8.12647146626850 -18.46977959454954 13.82727297074298 QMMM: Atm 49: 27.34572875121141 11.53608200061623 10.36727870573253 QMMM: Atm 50: 5.69176486814938 16.04235348264987 53.66407476049735 QMMM: Atm 51: -11.94762059993199 -3.57606189560968 31.43422671120583 QMMM: Atm 52: -7.99711509544747 -17.33972284923198 13.87272113338135 QMMM: Atm 53: 6.39978163599772 3.52901763761756 -37.36554356771558 QMMM: Atm 54: 0.82271922440916 -15.74795695329784 -17.93839318266997 QMMM: Atm 55: -0.04347242070363 -7.93677771145513 15.71322018230048 QMMM: Atm 56: -0.51485356121409 -5.26943088490566 -16.22948032760400 QMMM: Atm 57: 4.20494947631018 0.62839494461750 6.04287127884016 QMMM: Atm 58: 6.01060941968580 11.97262088447444 -21.76842685538099 QMMM: Atm 59: -5.68899459981603 3.05313138136229 -5.65660528828813 QMMM: Atm 60: 4.45057696284392 17.74432197096904 6.06940863605283 QMMM: Atm 61: -33.78245916576875 -31.37939584084451 18.50440846641960 QMMM: Atm 62: 9.59352766121211 10.55049934265105 2.31745593734241 QMMM: Atm 63: 23.18270449748678 18.01563808740003 -35.90381031370623 QMMM: Atm 64: -12.20956607127727 -0.14537134457246 4.44538692540568 QMMM: Atm 65: -19.10511566542112 66.58107221817521 63.44470806536629 QMMM: Atm 66: 2.84532237954077 1.13442340362902 -22.07208603536966 NSTEP = 3 TIME(PS) = 0.006 TEMP(K) = 279.88 PRESS = 0.0 Etot = -97441.8231 EKtot = 23714.4307 EPtot = -121156.2538 BOND = 437.3567 ANGLE = 1176.8419 DIHED = 1861.5465 1-4 NB = 685.5540 1-4 EEL = 7262.0360 VDWAALS = 6046.9938 EELEC = -138451.8726 EHBOND = 0.0000 RESTRAINT = 0.0000 AM1ESCF= -174.7100 Ewald error estimate: 0.4942E-01 ------------------------------------------------------------------------------ QMMM: No. QMMM Pairs per QM atom: 626 QMMM: Link Atom Information QMMM: ------------------------------------------------------------------------ QMMM: nlink = 3 Link Coords Resp Charges QMMM: MM(typ) - QM(typ) X Y Z MM QM QMMM: 1583 N 1585 CT 0.086 2.139 -2.927 -0.348 -0.264 QMMM: 1619 CT 1617 N 0.532 4.493 3.795 -0.060 -0.416 QMMM: 3346 N 3348 CT 1.850 -1.324 3.557 -0.416 0.043 QMMM: ------------------------------------------------------------------------ QMMM: QMMM: SCF Convergence Information QMMM: (*) = Pseudo Diagonalisation QMMM: Cycle Energy dE dP QMMM: 1 -1343251.3254251 -1343251.3254251 0.0000000000000 QMMM: 2 -1343252.5438341 -1.2184090863448 0.65210299282954E-02 QMMM: 3 -1343252.2983255 0.24550867429934 0.21300203008574E-02 QMMM: 4* -1343251.3559232 0.94240222382359 0.15457263344187E-02 QMMM: 5* -1343251.0875061 0.26841719099320 0.63745270499194E-03 QMMM: 6* -1343251.0511583 0.36347731715068E-01 0.41629564204904E-03 QMMM: 7* -1343250.9995616 0.51596742123365E-01 0.27858392311320E-03 QMMM: 8* -1343250.9979263 0.16353235114366E-02 0.54026571157717E-04 QMMM: 9* -1343250.9945728 0.33534520771354E-02 0.37766230733594E-04 QMMM: 10* -1343250.9846303 0.99424810614437E-02 0.26811022310502E-04 QMMM: 11* -1343250.9831249 0.15053795650601E-02 0.46358956331538E-05 QMMM: 12* -1343250.9825896 0.53530116565526E-03 0.29343780956204E-05 QMMM: 13* -1343250.9822899 0.29975990764797E-03 0.24103480575910E-05 QMMM: 14* -1343250.9822732 0.16638543456793E-04 0.69326770901768E-06 QMMM: 15* -1343250.9822837 -0.10414747521281E-04 0.39976921639706E-06 QMMM: 16* -1343250.9822680 0.15679514035583E-04 0.31444049053420E-06 QMMM: 17* -1343250.9822508 0.17188256606460E-04 0.42708497405286E-07 QMMM: 18* -1343250.9822508 0.0000000000000 0.0000000000000 QMMM: 19 -1343250.9806564 0.15944298356771E-02 0.78029329708684E-06 QMMM: 20 -1343250.9807860 -0.12960028834641E-03 0.19503676007560E-06 QMMM: 21 -1343250.9807274 0.58559002354741E-04 0.58198220465044E-07 QMMM: 22 -1343250.9806620 0.65434724092484E-04 0.38644037081426E-07 QMMM: 23 -1343250.9806483 0.13656448572874E-04 0.17815312114422E-07 QMMM: 24 -1343250.9806399 0.83765480667353E-05 0.13151763011976E-07 QMMM: 25 -1343250.9806232 0.16740057617426E-04 0.96368717450446E-08 QMMM: 26 -1343250.9806239 -0.68685039877892E-06 0.14016443561360E-08 QMMM: 27 -1343250.9806243 -0.37881545722485E-06 0.96547525529900E-09 QMMM: 28 -1343250.9806249 -0.60047022998333E-06 0.67469296816114E-09 QMMM: 29 -1343250.9806248 0.75669959187508E-07 0.95047969494999E-10 QMMM: 30 -1343250.9806247 0.48428773880005E-07 0.72804207107424E-10 QMMM: 31 -1343250.9806246 0.89872628450394E-07 0.54600768351065E-10 QMMM: 32 -1343250.9806247 -0.34924596548080E-08 0.12539080884721E-10 QMMM: SCF Converged to 0.1000E-07 in: 32 Cycles QMMM: QMMM: SCF Energy = -169.71620628161145 KCal/mol, -710.09260708226236 KJ/mol QMMM: QMMM: Electronic energy = -58247.73342980 eV ( -1343250.98062465 KCal/mol) QMMM: QM core - QM core energy = 51457.57909097 eV ( 1186663.23141683 KCal/mol) QMMM: QM core - MM atom energy = 426.58155513 eV ( 9837.39724284 KCal/mol) QMMM: Total core - core energy = 51884.16064610 eV ( 1196500.62865967 KCal/mol) QMMM: Total energy = -6363.57278370 eV ( -146750.35196498 KCal/mol) QMMM: QMMM: Forces on QM atoms from SCF calculation QMMM: Atm 1: 14.88200296989046 77.40912911696715 -19.59214708016856 QMMM: Atm 2: 26.86974473514846 -13.51319920669986 7.59349845908593 QMMM: Atm 3: -3.34493591621104 -65.81304018775145 -20.73002729436724 QMMM: Atm 4: -25.81962864342179 7.66251323033570 -4.27800424742740 QMMM: Atm 5: 10.24144593134895 9.57508818048371 -23.07196567569705 QMMM: Atm 6: -10.64046973798704 -15.84611381195201 9.19544222617125 QMMM: Atm 7: 26.82941058402126 -1.83530107230753 -11.70342820800828 QMMM: Atm 8: -19.75411582022188 -27.44871552121329 17.36650172694438 QMMM: Atm 9: 27.88742124471751 62.27787918108307 -18.54622516970777 QMMM: Atm 10: 15.66209084107306 -11.04523689725761 27.47165163365169 QMMM: Atm 11: -43.17731888434830 -7.15490497281854 -0.84766001291979 QMMM: Atm 12: -13.70434322394983 -20.76602458818109 7.02337921095668 QMMM: Atm 13: 3.29791121991161 -0.31638912421661 -2.33658428264852 QMMM: Atm 14: -26.41317999168189 35.59460717152253 -64.69361807317033 QMMM: Atm 15: 32.25320665804716 -14.67868496630659 50.33056328784510 QMMM: Atm 16: 11.81021126656025 11.07586872318253 -2.39447124724375 QMMM: Atm 17: -10.93853580140818 -9.51858297640037 -6.02686436873724 QMMM: Atm 18: 29.68094816565600 18.76841297116856 16.20758052534470 QMMM: Atm 19: -4.59524264825045 -14.03738310137839 9.88446846328575 QMMM: Atm 20: -9.57551584855461 -13.57397949293525 -0.47215622372044 QMMM: Atm 21: 1.07946284939968 33.71489097184909 20.40457418566790 QMMM: Atm 22: 0.34572808996292 -17.97201038183454 18.82662187874944 QMMM: Atm 23: -1.54524290358253 -15.77607375101303 -0.18337374379000 QMMM: Atm 24: -11.35092431365387 -0.83160663396754 -16.72366444799058 QMMM: Atm 25: -18.78522265044352 -13.66733594034554 13.77364357357375 QMMM: Atm 26: 10.78248398474777 30.20163999267487 -19.14513112080432 QMMM: Atm 27: 21.58779613575394 29.40336211838535 -9.89170207094070 QMMM: Atm 28: -18.12312985941844 -14.89987940052465 15.82512072778495 QMMM: Atm 29: -14.88933532957131 -7.89300147693576 -24.81794865875121 QMMM: Atm 30: 4.97081390540480 -8.02890190932306 -6.67926331138181 QMMM: Atm 31: -12.96194935459401 45.20084220502005 -12.68757159552555 QMMM: Atm 32: 18.55087643725108 -60.93808806067576 31.71919131651845 QMMM: Atm 33: 10.05972598111070 -24.23668249956156 -62.33068651430391 QMMM: Atm 34: 1.06471121253587 -15.70365809069746 -1.70000313460247 QMMM: Atm 35: -38.02630856650412 41.71590670585999 43.08914455553793 QMMM: Atm 36: 9.03523365209132 -29.45465316283529 7.83553367936409 QMMM: Atm 37: 26.86389362533589 -26.00970719470367 -5.08721702179389 QMMM: Atm 38: -1.78164774972010 13.87013547234051 -25.46142534676765 QMMM: Atm 39: 10.82025178185462 8.31741041900406 28.33397428766154 QMMM: Atm 40: 9.50811626659457 -25.76059301731992 7.70694950130982 QMMM: Atm 41: -13.44077812166460 -12.24044195631103 -27.29669015217609 QMMM: Atm 42: -6.34288907096729 -8.36953586497283 0.87870398663704 QMMM: Atm 43: -12.31036320054344 -35.14470621533938 17.74253962840723 QMMM: Atm 44: -10.82511390960594 -0.71651639682571 -11.16389876332025 QMMM: Atm 45: -6.08676804768192 4.49176533843762 16.28301551858903 QMMM: Atm 46: 10.02779044658641 43.15430304072798 -13.08787376453847 QMMM: Atm 47: -13.02942694281080 -2.01100643996643 -58.83052389433685 QMMM: Atm 48: 7.50875995067603 -15.32584650601855 13.70460857555807 QMMM: Atm 49: 30.21862737572494 9.95475997455239 11.02201442388828 QMMM: Atm 50: 9.27210523564914 13.35405398313508 57.04359297119365 QMMM: Atm 51: -11.01431283434250 0.47641850414534 28.64753669655525 QMMM: Atm 52: -7.71847788361292 -17.29285099770375 13.78574980211672 QMMM: Atm 53: 6.30800788270901 9.91984517329432 -33.87177816151033 QMMM: Atm 54: 1.87712565597330 -15.42875118358254 -20.88164622432157 QMMM: Atm 55: 0.81937066277498 -5.21013587003556 24.25158406961939 QMMM: Atm 56: -1.64187252899489 -5.34389282290327 -15.98131166286778 QMMM: Atm 57: 2.66218592937217 -5.27598439089349 12.65353642549378 QMMM: Atm 58: 5.39140871523389 10.86505005245458 -23.15592971685985 QMMM: Atm 59: -8.21098799746886 0.11568612102755 -11.75802220573455 QMMM: Atm 60: 5.10397349562206 17.65503226305328 5.52417687491408 QMMM: Atm 61: -14.12343626554475 -14.04601351929221 -5.98456103132460 QMMM: Atm 62: 17.03439660833148 21.53365115318131 4.70982941493804 QMMM: Atm 63: -2.37740272851597 -5.28684445976141 -5.38407463561251 QMMM: Atm 64: -11.93356545921340 1.20689971902190 4.40678693649118 QMMM: Atm 65: -18.34726890872703 64.02814646665513 65.28615662846788 QMMM: Atm 66: 2.29980774547346 2.62095889823646 -22.45827957815916 NSTEP = 4 TIME(PS) = 0.008 TEMP(K) = 265.88 PRESS = 0.0 Etot = -97410.0144 EKtot = 22527.9504 EPtot = -119937.9647 BOND = 532.6668 ANGLE = 1391.6249 DIHED = 1927.2786 1-4 NB = 699.3330 1-4 EEL = 7259.0202 VDWAALS = 6252.4179 EELEC = -137830.5899 EHBOND = 0.0000 RESTRAINT = 0.0000 AM1ESCF= -169.7162 Ewald error estimate: 0.5034E-01 ------------------------------------------------------------------------------ A V E R A G E S O V E R 4 S T E P S NSTEP = 4 TIME(PS) = 0.008 TEMP(K) = 295.84 PRESS = 0.0 Etot = -96613.6818 EKtot = 25067.0171 EPtot = -121680.6988 BOND = 324.9659 ANGLE = 948.0644 DIHED = 1843.8858 1-4 NB = 679.1233 1-4 EEL = 7261.3898 VDWAALS = 6025.3183 EELEC = -138583.5747 EHBOND = 0.0000 RESTRAINT = 0.0000 AM1ESCF= -179.8717 Ewald error estimate: 0.4926E-01 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 4 TIME(PS) = 0.008 TEMP(K) = 28.83 PRESS = 0.0 Etot = 1451.8832 EKtot = 2443.1095 EPtot = 1231.2563 BOND = 168.3631 ANGLE = 354.4629 DIHED = 56.2361 1-4 NB = 14.4276 1-4 EEL = 1.5301 VDWAALS = 144.6603 EELEC = 497.8894 EHBOND = 0.0000 RESTRAINT = 0.0000 AM1ESCF= 8.1672 Ewald error estimate: 0.7023E-03 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | Read coords time 0.09 ( 0.56% of Total) | Fast Water setup 0.00 ( 0.02% of Total) | Build the list 0.64 (95.01% of List ) | Other 0.03 ( 4.99% of List ) | List time 0.67 (12.05% of Nonbo) | Short_ene time 2.11 (98.62% of Direc) | Other 0.03 ( 1.38% of Direc) | Direct Ewald time 2.14 (43.48% of Ewald) | Adjust Ewald time 0.04 ( 0.81% of Ewald) | Self Ewald time 0.00 ( 0.01% of Ewald) | Fill Bspline coeffs 0.13 ( 4.69% of Recip) | Fill charge grid 0.37 (13.67% of Recip) | Scalar sum 0.71 (26.07% of Recip) | Grad sum 0.36 (13.04% of Recip) | FFT time 1.15 (42.23% of Recip) | Other 0.01 ( 0.30% of Recip) | Recip Ewald time 2.73 (55.52% of Ewald) | Force Adjust 0.00 ( 0.02% of Ewald) | Virial junk 0.00 ( 0.03% of Ewald) | Other 0.01 ( 0.12% of Ewald) | Ewald time 4.92 (87.95% of Nonbo) | Nonbond force 5.60 (52.81% of Force) | QMMM ewald setup 0.00 ( 0.37% of QMMM ) | Other 0.15 (99.63% of QMMM ) | QMMM setup 0.15 ( 2.98% of QMMM ) | QMMM Ewald KTable 0.06 ( 1.18% of QMMM ) | QMMM list build 0.01 ( 0.20% of QMMM ) | QMMM prep coords 0.05 ( 1.04% of QMMM ) | QMMM RIJ Eqns Calc 0.05 ( 0.98% of QMMM ) | QMMM hcore QM-QM 0.09 (79.81% of QMMM ) | QMMM hcore QM-MM 0.02 (20.19% of QMMM ) | QMMM hcore calc 0.11 ( 2.59% of QMMM ) | QMMM Ewald Contrib 0.20 (62.58% of QMMM ) | Other 0.12 (37.42% of QMMM ) | QMMM fock build 0.33 ( 8.16% of QMMM ) | QMMM fock dist 0.01 ( 0.33% of QMMM ) | QMMM elec-energy cal 0.02 ( 0.40% of QMMM ) | QMMM full matrix dia 2.58 (64.42% of QMMM ) | QMMM pseudo matrix d 0.74 (18.34% of QMMM ) | QMMM density build 0.29 ( 7.29% of QMMM ) | QMMM density dist 0.00 ( 0.01% of QMMM ) | Other 0.04 ( 1.05% of QMMM ) | QMMM scf 4.01 (96.91% of QMMM ) | QMMM ewald energy 0.02 ( 0.48% of QMMM ) | Other 0.00 ( 0.01% of QMMM ) | QMMM energy 4.14 (84.69% of QMMM ) | QMMM QM-QM force 0.11 ( 2.24% of QMMM ) | QMMM QM-MM force 0.07 ( 1.51% of QMMM ) | QMMM Ewald force 0.23 ( 4.74% of QMMM ) | Other 0.02 ( 0.45% of QMMM ) | QMMM 4.89 (46.12% of Force) | Bond/Angle/Dihedral 0.02 ( 0.21% of Force) | Other 0.09 ( 0.85% of Force) | Force time 10.60 (75.97% of Runmd) | Shake time 0.03 ( 0.23% of Runmd) | Verlet update time 3.09 (22.11% of Runmd) | Other 0.23 ( 1.68% of Runmd) | Runmd Time 13.95 (86.05% of Total) | Other 2.17 (13.37% of Total) | Total time 16.21 (99.44% of ALL ) | Highest rstack allocated: 2353144 | Highest istack allocated: 41778 | Job began at 21:06:31.666 on 05/19/2008 | Setup done at 21:06:34.003 on 05/19/2008 | Run done at 21:06:47.984 on 05/19/2008 | wallclock() was called 3243 times