------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | Run on 05/23/2008 at 16:46:28 [-O]verwriting output File Assignments: | MDIN: mdin | MDOUT: mdout.1NLN_dspev |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=2, / -------------------------------------------------------------------------------- 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 6963000 | nblistReal 501336 | nblist Int 2008911 | Total 61841 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 = 2 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 20889 41778 |QMMM: Running QMMM calculation in parallel mode on 2 threads. |QMMM: All atom division among threads: |QMMM: Start End Count |QMMM: Thread( 0): 1-> 20889 ( 20889) |QMMM: Thread( 1): 20890-> 41778 ( 20889) |QMMM: Quantum atom + link atom division among threads: |QMMM: Start End Count |QMMM: Thread( 0): 1-> 32 ( 32) |QMMM: Thread( 1): 33-> 66 ( 34) Sum of charges from parm topology file = -0.00000011 Forcing neutrality... | Running AMBER/MPI version on 2 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 = 3582889 | TOTAL SIZE OF NONBOND LIST = 7346286 |QMMM: KVector division among threads: |QMMM: Start End Count |QMMM: Thread( 0): 1-> 155 ( 155) |QMMM: Thread( 1): 156-> 309 ( 154) 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 dspev routine (diag_routine=2). | 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 : 500776 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 : 188848 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 : 60088 bytes | QMMM: QM-MM RIJ Eqns storage : 1803384 bytes | QMMM: _REAL_ Scratch arrays : 1974912 bytes | QMMM: Integer Scratch arrays : 557512 bytes | QMMM: --------------------------------------------------- | QMMM: Total Dynamic Memory Usage: 8.923 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 20493 QMMM: to hold min npairs of 621 and nquant per thread of 32 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 -32640.273794646 0.60299277770887 QMMM: 3 -1319086.9980602 21729.550303972 1.7001347527663 QMMM: 4 -1210137.3664722 108949.63158802 1.9988810003609 QMMM: 5 -1227170.6193526 -17033.252880446 1.9999999999855 QMMM: 6 -1239445.6645597 -12275.045207045 1.9501721680447 QMMM: 7 -1250494.9773493 -11049.312789602 1.9003930873030 QMMM: 8 -1259574.4475174 -9079.4701680855 1.8504050099637 QMMM: 9 -1269115.2250637 -9540.7775462866 1.8009429985594 QMMM: 10 -1277911.5241812 -8796.2991175083 1.7512782764124 QMMM: 11 -1285246.1965404 -7334.6723592381 1.7016136357299 QMMM: 12 -1291965.0757094 -6718.8791689845 1.6515919725972 QMMM: 13 -1298356.8863567 -6391.8106473209 1.6011053148637 QMMM: 14 -1304601.6348532 -6244.7484965287 1.5507268922839 QMMM: 15 -1310279.7741656 -5678.1393123316 1.4985879868518 QMMM: 16 -1316369.5238473 -6089.7496817049 1.4464793322828 QMMM: 17 -1318225.9674910 -1856.4436437197 1.4077210700855 QMMM: 18 -1321816.2024920 -3590.2350010443 1.3660467803403 QMMM: 19 -1327122.7346238 -5306.5321317492 1.3265985932091 QMMM: 20 -1327473.2346113 -350.49998747348 1.2816908406803 QMMM: 21 -1329805.2936777 -2332.0590664330 1.2315781187604 QMMM: 22 -1334957.4942290 -5152.2005512828 1.1532245801574 QMMM: 23 -1335342.9378387 -385.44360970939 1.0387356710344 QMMM: 24 -1337984.0747264 -2641.1368877436 0.97881979711945 QMMM: 25 -1346325.0904769 -8341.0157504538 0.76035296653664 QMMM: 26 -1340802.3510549 5522.7394219749 0.65530056116967 QMMM: 27 -1341593.4439112 -791.09285632987 0.62808022008208 QMMM: 28 -1341920.2602007 -326.81628945819 0.57643862211204 QMMM: 29 -1342011.9190248 -91.658824114362 0.51840793888792 QMMM: 30 -1342135.1839857 -123.26496094093 0.46170937298452 QMMM: 31 -1342256.1538839 -120.96989816031 0.40817752493097 QMMM: 32 -1342223.5977852 32.556098657893 0.35682155636903 QMMM: 33 -1342217.1310519 6.4667333867401 0.30236004067580 QMMM: 34 -1342251.8304571 -34.699405266205 0.24800447440674 QMMM: 35 -1342206.1114910 45.718966113869 0.19206388506554 QMMM: 36 -1342201.2083537 4.9031373087782 0.14483974884241 QMMM: 37 -1342218.7044799 -17.496126191225 0.99140997659865E-01 QMMM: 38 -1342212.4167795 6.2877003815956 0.58672621137966E-01 QMMM: 39 -1342215.5534182 -3.1366386411246 0.10485682059004E-01 QMMM: 40* -1342216.5144900 -0.96107185259461 0.41041434045339E-02 QMMM: 41* -1342216.1743774 0.34011257020757 0.13153342066632E-02 QMMM: 42* -1342216.1709263 0.34511268604547E-02 0.62289071549637E-03 QMMM: 43* -1342216.1453169 0.25609384756535E-01 0.36094838702661E-03 QMMM: 44* -1342216.1437160 0.16009004320949E-02 0.11971409003886E-04 QMMM: 45* -1342216.1436779 0.38128113374114E-04 0.75839009601175E-05 QMMM: 46* -1342216.1433575 0.32040267251432E-03 0.54710271206737E-05 QMMM: 47* -1342216.1430903 0.26721926406026E-03 0.12974584950864E-05 QMMM: 48* -1342216.1431152 -0.24936161935329E-04 0.47545457726450E-06 QMMM: 49* -1342216.1430956 0.19654864445329E-04 0.31077327267148E-06 QMMM: 50* -1342216.1430794 0.16125617548823E-04 0.10817258955242E-06 QMMM: 51* -1342216.1430814 -0.20125880837440E-05 0.17630684912007E-07 QMMM: 52* -1342216.1430814 0.0000000000000 0.0000000000000 QMMM: 53 -1342216.1422633 0.81811146810651E-03 0.10824273322108E-05 QMMM: 54 -1342216.1418506 0.41274097748101E-03 0.56317729368871E-06 QMMM: 55 -1342216.1413458 0.50481851212680E-03 0.28678628838374E-06 QMMM: 56 -1342216.1413043 0.41498104110360E-04 0.10002997785641E-06 QMMM: 57 -1342216.1412768 0.27445144951344E-04 0.60672543211737E-07 QMMM: 58 -1342216.1412300 0.46793371438980E-04 0.38921486256172E-07 QMMM: 59 -1342216.1412292 0.80792233347893E-06 0.38570098226387E-08 QMMM: 60 -1342216.1412287 0.53108669817448E-06 0.32893596735306E-08 QMMM: 61 -1342216.1412277 0.98976306617260E-06 0.25174480278167E-08 QMMM: 62 -1342216.1412276 0.68452209234238E-07 0.70639671889694E-09 QMMM: 63 -1342216.1412276 0.52386894822121E-07 0.44933434750760E-09 QMMM: 64 -1342216.1412275 0.10081566870213E-06 0.30032287767767E-09 QMMM: 65 -1342216.1412275 0.11175870895386E-07 0.52135851191792E-10 QMMM: 66 -1342216.1412275 0.72177499532700E-08 0.41980197096336E-10 QMMM: SCF Converged to 0.1000E-07 in: 66 Cycles QMMM: QMMM: SCF Energy =-546600.65896748611704 KCal/mol, ********************** KJ/mol QMMM: QMMM: Electronic energy = -58202.85942619 eV ( -1342216.14122747 KCal/mol) QMMM: QM core - QM core energy = 28429.89575905 eV ( 655621.82609944 KCal/mol) QMMM: QM core - MM atom energy = -285.63286927 eV ( -6586.97959816 KCal/mol) QMMM: Total core - core energy = 28144.26288978 eV ( 649034.84650128 KCal/mol) QMMM: Total energy = -30058.59653641 eV ( -693181.29472619 KCal/mol) QMMM: QMMM: Forces on QM atoms from SCF calculation QMMM: Atm 1: 4.09302427772389 25.81351017540362 -39.44724872935766 QMMM: Atm 2: 15.93860584375471 -17.82517543085996 5.81980443760874 QMMM: Atm 3: -7.89760031548048 -19.78514365986546 -0.81026903638696 QMMM: Atm 4: -28.40545095117470 9.69632919958026 1.76683720864700 QMMM: Atm 5: 16.95853247776591 17.01208817859974 -23.81283539452494 QMMM: Atm 6: 0.43924179693902 0.97021949702510 -5.29863789282316 QMMM: Atm 7: 25.71416744063219 -8.23258188493210 -5.72284323589629 QMMM: Atm 8: -13.07440536557625 -19.47865543757478 18.42559003797267 QMMM: Atm 9: 8.03798041637966 2.70239934034797 -5.02116468708527 QMMM: Atm 10: 15.84860269098379 -2.69840488373358 27.72035849656693 QMMM: Atm 11: -37.10562360997855 8.52675795457364 1.70378863376802 QMMM: Atm 12: -8.29914499966050 -1.63596264216033 -11.07679826221290 QMMM: Atm 13: 3.70438757964809 3.30058861161309 -3.28061973446238 QMMM: Atm 14: 18.85720685302256 7.34349573146139 9.05233625256066 QMMM: Atm 15: -0.61963941475250 1.63305704085889 0.11348235463461 QMMM: Atm 16: 6.25193611637071 13.44714662701043 -11.07200009802845 QMMM: Atm 17: -11.13799627611975 -11.88902032260749 -0.55294109846853 QMMM: Atm 18: -1.45987413381040 3.56137702744242 -1.14162625047588 QMMM: Atm 19: 10.73156055560757 3.61805128151021 3.83766110886428 QMMM: Atm 20: -12.79207143100744 -12.09342418218688 -2.88636495099208 QMMM: Atm 21: -6.44951847490930 -6.68068290943363 12.59512622241782 QMMM: Atm 22: -5.25660977859597 -10.51728851531037 16.66018225489371 QMMM: Atm 23: 1.26989744718371 5.82753380312397 20.50381140094334 QMMM: Atm 24: 0.20800646117244 0.53496686238140 -7.26120986553283 QMMM: Atm 25: 1.02942390260782 -8.77219598670277 -7.13784389983943 QMMM: Atm 26: 18.50802435861921 29.69603435563467 -18.67826735221746 QMMM: Atm 27: 6.55431768914874 9.58187778386846 -6.71576406851920 QMMM: Atm 28: -24.70804771204990 -16.70066955531497 27.08654242494070 QMMM: Atm 29: -1.37322131301882 -6.22262210264566 -29.14928615205978 QMMM: Atm 30: 1.49854227344124 2.46766750353753 -4.35929450530340 QMMM: Atm 31: 8.60698502127289 -30.29099945478801 -16.73020021206789 QMMM: Atm 32: -11.50380879352478 32.58522383698135 -17.15713145399370 QMMM: Atm 33: -25.77631630596204 54.23417380988653 50.01661881726586 QMMM: Atm 34: 15.46638520819926 -41.31648992058402 -1.14991960047182 QMMM: Atm 35: -16.72592434948072 12.68406447579379 43.67086921492206 QMMM: Atm 36: 14.77018002127081 -28.85456911659982 -10.14460137178468 QMMM: Atm 37: 14.92979072099393 -16.36676258971896 -10.09534849015806 QMMM: Atm 38: -21.97376920314174 7.78035944918740 -22.43977625295097 QMMM: Atm 39: 6.14916113993279 10.47874336149015 31.92527717329422 QMMM: Atm 40: 13.94871735262288 -12.70496949052970 0.86361028806374 QMMM: Atm 41: 9.24732218843296 -8.84952790527399 -7.76003031675580 QMMM: Atm 42: -1.54995833887516 -3.49548151077314 3.87727135214482 QMMM: Atm 43: 51.69777065500975 19.70266031694493 22.61913951368947 QMMM: Atm 44: -4.48845322912784 4.22713137187212 -11.15522531648629 QMMM: Atm 45: -57.30279142727044 -18.03974440959596 -20.30075425624915 QMMM: Atm 46: 8.74829324575564 8.51553693655871 -2.80270669260223 QMMM: Atm 47: 0.47061661592081 0.57551804629558 0.50192760586597 QMMM: Atm 48: -0.04658036840638 0.15086650089331 -0.37518802466968 QMMM: Atm 49: -0.06956133599016 0.10487856254652 -0.39144252363055 QMMM: Atm 50: 0.04403458468464 -0.10105891307814 0.20337247157101 QMMM: Atm 51: 0.05972262522742 -0.25149628099424 0.31258201895218 QMMM: Atm 52: -0.04143720005252 0.26037418606755 -0.34952221111247 QMMM: Atm 53: 0.05913878496746 -0.25840966564170 0.15960923005500 QMMM: Atm 54: -0.03223540872827 0.22267053193845 -0.09134768460674 QMMM: Atm 55: 0.07409993973469 -0.17661779100837 0.04593941854025 QMMM: Atm 56: -0.06073499209424 0.14764152941749 0.05264030981676 QMMM: Atm 57: 0.06563771187804 -0.06461471738096 0.06176098871104 QMMM: Atm 58: -0.11706482304812 0.01948035913197 0.00103221624767 QMMM: Atm 59: 0.08121740974679 -0.08024186580234 0.21172687523556 QMMM: Atm 60: -0.09306119252260 0.01968198564840 -0.24264046817618 QMMM: Atm 61: -0.12916965906716 0.28097621843346 -1.06557440605368 QMMM: Atm 62: 0.25084292890741 -0.32839022589805 1.76353992446113 QMMM: Atm 63: 0.21441652434459 -0.63129441992927 1.98590188665547 QMMM: Atm 64: 0.00011929032393 -0.00049966413233 0.00215940269735 QMMM: Atm 65: 0.01264531206742 0.25072423069740 -0.14708092457979 QMMM: Atm 66: -0.00515469451916 -0.13275282223782 0.10508321230785 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 0.31807001477091E-10 QMMM: 3 -1342216.1412275 0.34924596548080E-08 0.23445467789429E-10 QMMM: SCF Converged to 0.1000E-07 in: 3 Cycles QMMM: QMMM: SCF Energy =-546600.65896748669911 KCal/mol, ********************** KJ/mol QMMM: QMMM: Electronic energy = -58202.85942619 eV ( -1342216.14122746 KCal/mol) QMMM: QM core - QM core energy = 28429.89575905 eV ( 655621.82609944 KCal/mol) QMMM: QM core - MM atom energy = -285.63286927 eV ( -6586.97959817 KCal/mol) QMMM: Total core - core energy = 28144.26288978 eV ( 649034.84650127 KCal/mol) QMMM: Total energy = -30058.59653641 eV ( -693181.29472619 KCal/mol) QMMM: QMMM: Forces on QM atoms from SCF calculation QMMM: Atm 1: 4.09302427725594 25.81351017555935 -39.44724872982832 QMMM: Atm 2: 15.93860584373932 -17.82517543092426 5.81980443754460 QMMM: Atm 3: -7.89760031515556 -19.78514366012325 -0.81026903634413 QMMM: Atm 4: -28.40545095108515 9.69632919973564 1.76683720866643 QMMM: Atm 5: 16.95853247784468 17.01208817875417 -23.81283539444206 QMMM: Atm 6: 0.43924179677745 0.97021949648106 -5.29863789316017 QMMM: Atm 7: 25.71416744074717 -8.23258188482219 -5.72284323569556 QMMM: Atm 8: -13.07440536556743 -19.47865543746367 18.42559003812058 QMMM: Atm 9: 8.03798041584086 2.70239934001424 -5.02116468681742 QMMM: Atm 10: 15.84860269111437 -2.69840488362220 27.72035849655160 QMMM: Atm 11: -37.10562360998077 8.52675795491647 1.70378863365121 QMMM: Atm 12: -8.29914499945508 -1.63596264206893 -11.07679826211746 QMMM: Atm 13: 3.70438757971512 3.30058861160167 -3.28061973462860 QMMM: Atm 14: 18.85720685316972 7.34349573141173 9.05233625266353 QMMM: Atm 15: -0.61963941509058 1.63305704091078 0.11348235457807 QMMM: Atm 16: 6.25193611615614 13.44714662678608 -11.07200009806089 QMMM: Atm 17: -11.13799627592669 -11.88902032247081 -0.55294109860222 QMMM: Atm 18: -1.45987413340047 3.56137702744490 -1.14162625017944 QMMM: Atm 19: 10.73156055549699 3.61805128153301 3.83766110881505 QMMM: Atm 20: -12.79207143102098 -12.09342418215192 -2.88636495106948 QMMM: Atm 21: -6.44951847429979 -6.68068290868308 12.59512622255677 QMMM: Atm 22: -5.25660977882100 -10.51728851604760 16.66018225485237 QMMM: Atm 23: 1.26989744705279 5.82753380305939 20.50381140091050 QMMM: Atm 24: 0.20800646124997 0.53496686251948 -7.26120986575306 QMMM: Atm 25: 1.02942390323126 -8.77219598518979 -7.13784389925206 QMMM: Atm 26: 18.50802435859343 29.69603435599497 -18.67826735221155 QMMM: Atm 27: 6.55431768594376 9.58187778123235 -6.71576406736352 QMMM: Atm 28: -24.70804771139651 -16.70066955589879 27.08654242408649 QMMM: Atm 29: -1.37322131305976 -6.22262210267166 -29.14928615237960 QMMM: Atm 30: 1.49854228133204 2.46766750753057 -4.35929450133892 QMMM: Atm 31: 8.60698502044444 -30.29099945504772 -16.73020021180256 QMMM: Atm 32: -11.50380879346005 32.58522383701451 -17.15713145387451 QMMM: Atm 33: -25.77631630612035 54.23417380971990 50.01661881669334 QMMM: Atm 34: 15.46638520809176 -41.31648992058761 -1.14991960047465 QMMM: Atm 35: -16.72592434882581 12.68406447545543 43.67086921476267 QMMM: Atm 36: 14.77018002108452 -28.85456911680506 -10.14460137163521 QMMM: Atm 37: 14.92979072406569 -16.36676258933672 -10.09534848771342 QMMM: Atm 38: -21.97376920411620 7.78035944853175 -22.43977625335170 QMMM: Atm 39: 6.14916113990109 10.47874336152002 31.92527717361022 QMMM: Atm 40: 13.94871734568416 -12.70496949216899 0.86361028194501 QMMM: Atm 41: 9.24732218834253 -8.84952790440896 -7.76003031751202 QMMM: Atm 42: -1.54995833884618 -3.49548151080317 3.87727135228683 QMMM: Atm 43: 51.69777065461603 19.70266031704703 22.61913951404149 QMMM: Atm 44: -4.48845322912486 4.22713137189395 -11.15522531661013 QMMM: Atm 45: -57.30279142742327 -18.03974441000425 -20.30075425605262 QMMM: Atm 46: 8.74829324589449 8.51553693645302 -2.80270669255037 QMMM: Atm 47: 0.47061661593344 0.57551804629998 0.50192760586799 QMMM: Atm 48: -0.04658036840694 0.15086650089118 -0.37518802466993 QMMM: Atm 49: -0.06956133599040 0.10487856254593 -0.39144252363143 QMMM: Atm 50: 0.04403458468420 -0.10105891307499 0.20337247156807 QMMM: Atm 51: 0.05972262522870 -0.25149628099144 0.31258201895468 QMMM: Atm 52: -0.04143720005411 0.26037418606553 -0.34952221111635 QMMM: Atm 53: 0.05913878496840 -0.25840966563734 0.15960923005614 QMMM: Atm 54: -0.03223540872938 0.22267053193590 -0.09134768460798 QMMM: Atm 55: 0.07409993973474 -0.17661779100440 0.04593941854159 QMMM: Atm 56: -0.06073499209462 0.14764152941496 0.05264030981516 QMMM: Atm 57: 0.06563771187912 -0.06461471738089 0.06176098871316 QMMM: Atm 58: -0.11706482304724 0.01948035913122 0.00103221624549 QMMM: Atm 59: 0.08121740974622 -0.08024186580064 0.21172687523492 QMMM: Atm 60: -0.09306119252137 0.01968198564820 -0.24264046817440 QMMM: Atm 61: -0.12916965906822 0.28097621843213 -1.06557440605434 QMMM: Atm 62: 0.25084292890822 -0.32839022590035 1.76353992446286 QMMM: Atm 63: 0.21441652434690 -0.63129441992271 1.98590188665094 QMMM: Atm 64: 0.00011929032436 -0.00049966413406 0.00215940270493 QMMM: Atm 65: 0.01264531206565 0.25072423069217 -0.14708092457854 QMMM: Atm 66: -0.00515469451844 -0.13275282223651 0.10508321230928 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 20625 QMMM: to hold min npairs of 625 and nquant per thread of 32 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 -10.873886059271 0.75695202814019E-02 QMMM: 3 -1342870.1525483 -0.70710206613876 0.30721393820674E-02 QMMM: 4* -1342869.9897640 0.16278422437608 0.14952744880241E-02 QMMM: 5* -1342869.5210501 0.46871393173933 0.38689822880533E-03 QMMM: 6* -1342869.4020870 0.11896305694245 0.27137716316616E-03 QMMM: 7* -1342869.2386038 0.16348320641555 0.18964799567334E-03 QMMM: 8* -1342869.2314826 0.71212558541447E-02 0.71692996034489E-04 QMMM: 9* -1342869.2250518 0.64308212604374E-02 0.51160160004171E-04 QMMM: 10* -1342869.2076908 0.17360928701237E-01 0.36862157407169E-04 QMMM: 11* -1342869.2060719 0.16188856679946E-02 0.34036626714862E-05 QMMM: 12* -1342869.2056048 0.46714814379811E-03 0.23870406165027E-05 QMMM: 13* -1342869.2051252 0.47958455979824E-03 0.21752413301712E-05 QMMM: 14* -1342869.2050477 0.77558914199471E-04 0.49969613313827E-06 QMMM: 15* -1342869.2050326 0.15084166079760E-04 0.34316022623493E-06 QMMM: 16* -1342869.2049327 0.99845463410020E-04 0.22345035533000E-06 QMMM: 17* -1342869.2049615 -0.28818380087614E-04 0.19319933564077E-06 QMMM: 18* -1342869.2049676 -0.60314778238535E-05 0.27513032296866E-07 QMMM: 19* -1342869.2049676 0.0000000000000 0.0000000000000 QMMM: 20 -1342869.2039023 0.10652930941433E-02 0.92307769805622E-06 QMMM: 21 -1342869.2033456 0.55663660168648E-03 0.48717045753044E-06 QMMM: 22 -1342869.2027098 0.63588563352823E-03 0.27295197568833E-06 QMMM: 23 -1342869.2026884 0.21335901692510E-04 0.82667329870389E-07 QMMM: 24 -1342869.2026700 0.18379185348749E-04 0.55524046915778E-07 QMMM: 25 -1342869.2026300 0.40083192288876E-04 0.38383413558662E-07 QMMM: 26 -1342869.2026285 0.14561228454113E-05 0.63988359055855E-08 QMMM: 27 -1342869.2026279 0.55716373026371E-06 0.42292371826846E-08 QMMM: 28 -1342869.2026272 0.71874819695950E-06 0.28655406936196E-08 QMMM: 29 -1342869.2026273 -0.32829120755196E-07 0.84203821693052E-09 QMMM: 30 -1342869.2026272 0.38184225559235E-07 0.57377613771337E-09 QMMM: 31 -1342869.2026271 0.14668330550194E-06 0.40056469252647E-09 QMMM: 32 -1342869.2026270 0.33760443329811E-07 0.63623328827589E-10 QMMM: 33 -1342869.2026270 0.15832483768463E-07 0.46541215326101E-10 QMMM: 34 -1342869.2026270 0.24912878870964E-07 0.35292435640599E-10 QMMM: 35 -1342869.2026270 -0.69849193096161E-09 0.10081935286621E-10 QMMM: SCF Converged to 0.1000E-07 in: 35 Cycles QMMM: QMMM: SCF Energy =-546868.14280293346383 KCal/mol, ********************** KJ/mol QMMM: QMMM: Electronic energy = -58231.17829353 eV ( -1342869.20262700 KCal/mol) QMMM: QM core - QM core energy = 28445.16835865 eV ( 655974.02751887 KCal/mol) QMMM: QM core - MM atom energy = -284.18557103 eV ( -6553.60345351 KCal/mol) QMMM: Total core - core energy = 28160.98278762 eV ( 649420.42406537 KCal/mol) QMMM: Total energy = -30070.19550590 eV ( -693448.77856164 KCal/mol) QMMM: QMMM: Forces on QM atoms from SCF calculation QMMM: Atm 1: 12.59369370840998 58.24344880965414 -37.63677328271349 QMMM: Atm 2: 15.26140528681969 -17.86881654498844 10.43692710095304 QMMM: Atm 3: -12.32924361971221 -47.25902582681321 -18.32041199931034 QMMM: Atm 4: -27.59557084148454 8.13869896676495 -0.58358655363805 QMMM: Atm 5: 14.36794923981170 13.38962553359312 -25.11403173159904 QMMM: Atm 6: 0.19676133933055 -13.63292507902502 6.93233140019967 QMMM: Atm 7: 27.60019979507739 -5.73920672910688 -9.48714252632030 QMMM: Atm 8: -17.07041384879761 -22.94733703949821 19.11907685659846 QMMM: Atm 9: 14.66322769872492 40.21165450355246 -6.50384605658078 QMMM: Atm 10: 17.26502962072470 -8.34031221215478 27.93287939109031 QMMM: Atm 11: -40.37631613980715 0.86854814651516 -0.27438352101732 QMMM: Atm 12: -15.53970858544120 -15.50086705441135 -5.13699952844132 QMMM: Atm 13: 5.40945079114976 3.76680670219064 -3.91497145025816 QMMM: Atm 14: 1.82906488192793 29.38076107713774 -29.97591147323983 QMMM: Atm 15: 11.34137098525667 -6.30126285303087 19.28515887039605 QMMM: Atm 16: 11.78171443515706 13.44024570174307 -5.08120380243284 QMMM: Atm 17: -10.49806377875503 -12.54581814944324 -0.05180105705655 QMMM: Atm 18: 6.86628077052144 5.94988811255572 5.00594081974587 QMMM: Atm 19: 5.11675358171220 -4.95809507401563 7.53325363506866 QMMM: Atm 20: -11.11259534732848 -13.98914158157038 0.02906103187303 QMMM: Atm 21: -4.56496175612016 11.34015113265360 17.03822680049434 QMMM: Atm 22: -5.34230995056642 -18.07418717117481 22.18823914928849 QMMM: Atm 23: 4.19034266396037 0.25034166202213 17.83340428125353 QMMM: Atm 24: -6.08523334334461 -1.22628697991742 -13.77028918701192 QMMM: Atm 25: -4.97731428995827 -9.49932764973607 -1.26186521690402 QMMM: Atm 26: 16.88157559137434 30.15184098488724 -18.04263770244806 QMMM: Atm 27: 11.70323795941004 13.90386712800731 -9.67425579719609 QMMM: Atm 28: -25.40513628627529 -15.25246022952216 24.26867321157761 QMMM: Atm 29: -5.60328073039083 -6.37182664232496 -27.89929942974560 QMMM: Atm 30: 2.62494542490015 -2.08699194782711 -3.62746867119278 QMMM: Atm 31: 0.17865577704879 -2.83382046794658 -27.38891142891179 QMMM: Atm 32: 0.96713727920321 -4.78817379037641 2.83063464742612 QMMM: Atm 33: -25.37919664440708 60.74409179005763 44.79078928613713 QMMM: Atm 34: 14.03995259157354 -42.11966844600269 -4.47953901398767 QMMM: Atm 35: -26.76243082293699 24.78606257280181 50.68811643999936 QMMM: Atm 36: 13.28246903579885 -27.09171249913689 -10.05838816378841 QMMM: Atm 37: 22.80259764868935 -17.40410293502181 -11.97026455348870 QMMM: Atm 38: -15.21496292402248 7.91373580867759 -26.07068306260733 QMMM: Atm 39: 9.58728890700184 8.43003257116627 32.78528071349341 QMMM: Atm 40: 12.88555812817554 -17.01961266044677 1.28191208690804 QMMM: Atm 41: 0.21749057686376 -12.22841832460173 -20.06802126913387 QMMM: Atm 42: -2.73134110853816 -5.30087067586797 4.99037501464901 QMMM: Atm 43: 48.27563530561135 3.64621807677386 33.60549398885339 QMMM: Atm 44: -9.38284394484288 0.84096762004817 -13.74951198321046 QMMM: Atm 45: -51.53537761810852 -6.66623688941201 -24.34397039340679 QMMM: Atm 46: 16.08402926505551 15.51506629327215 0.36668836195415 QMMM: Atm 47: 0.45959102887768 0.57451470606220 0.44501324839458 QMMM: Atm 48: -0.04893356827838 0.15845463000710 -0.37576241651822 QMMM: Atm 49: -0.07082219994608 0.10428443728955 -0.38145776531481 QMMM: Atm 50: 0.04825731437982 -0.11259221040885 0.21142919203225 QMMM: Atm 51: 0.06152778011080 -0.25965884473725 0.30048455136726 QMMM: Atm 52: -0.04211751229147 0.26163978800588 -0.33002469970154 QMMM: Atm 53: 0.05887988915487 -0.25900601708739 0.14611419731704 QMMM: Atm 54: -0.03316252113303 0.23031002464621 -0.08991881380344 QMMM: Atm 55: 0.07194259767045 -0.17544542768706 0.03436228306372 QMMM: Atm 56: -0.06307015009863 0.15595173942076 0.05996281065366 QMMM: Atm 57: 0.06452449900740 -0.06679100083141 0.05290457510961 QMMM: Atm 58: -0.11747854296137 0.02275625517694 0.00736811599371 QMMM: Atm 59: 0.08411162267892 -0.08649845589677 0.20701960422043 QMMM: Atm 60: -0.09265124804991 0.02195672032264 -0.23039126839723 QMMM: Atm 61: -0.13084946092001 0.28128875264368 -1.05207061431284 QMMM: Atm 62: 0.24774148826771 -0.31651284236633 1.70764876917936 QMMM: Atm 63: 0.22153752126363 -0.64843282484083 2.00865448142174 QMMM: Atm 64: -0.00006762295607 0.00028724507770 -0.00112032457191 QMMM: Atm 65: 0.01090545592285 0.25986416871904 -0.14342843697411 QMMM: Atm 66: -0.00442155804000 -0.13282180073273 0.09705046074893 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 20658 QMMM: to hold min npairs of 626 and nquant per thread of 32 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 -6.7291332294699 0.57790807625651E-02 QMMM: 3 -1343230.2361947 -0.32405675062910 0.26342895848384E-02 QMMM: 4* -1343229.7656067 0.47058800281957 0.13321584740570E-02 QMMM: 5* -1343229.3981148 0.36749192676507 0.52530080859947E-03 QMMM: 6* -1343229.3181566 0.79958219313994E-01 0.35580632858623E-03 QMMM: 7* -1343229.2054881 0.11266852938570 0.24280323335835E-03 QMMM: 8* -1343229.2034556 0.20324219949543E-02 0.68961395929712E-04 QMMM: 9* -1343229.1997722 0.36834157072008E-02 0.48981891018762E-04 QMMM: 10* -1343229.1877342 0.12037989916280E-01 0.34964408047955E-04 QMMM: 11* -1343229.1854778 0.22564067039639E-02 0.37269678423435E-05 QMMM: 12* -1343229.1847292 0.74860407039523E-03 0.27056431224359E-05 QMMM: 13* -1343229.1841721 0.55712624453008E-03 0.20829563889269E-05 QMMM: 14* -1343229.1842448 -0.72710681706667E-04 0.52767634817208E-06 QMMM: 15* -1343229.1842488 -0.40032900869846E-05 0.29326992301293E-06 QMMM: 16* -1343229.1842637 -0.14856923371553E-04 0.29161607528749E-06 QMMM: 17* -1343229.1842652 -0.14917459338903E-05 0.19491247282843E-06 QMMM: 18* -1343229.1842652 0.0000000000000 0.0000000000000 QMMM: 19 -1343229.1823574 0.19077733159065E-02 0.85991171738797E-06 QMMM: 20 -1343229.1823887 -0.31300820410252E-04 0.21120550031117E-06 QMMM: 21 -1343229.1823600 0.28738053515553E-04 0.85069109090341E-07 QMMM: 22 -1343229.1823051 0.54865609854460E-04 0.53860258697469E-07 QMMM: 23 -1343229.1822928 0.12274831533432E-04 0.19886121638280E-07 QMMM: 24 -1343229.1822858 0.70205423980951E-05 0.15346443893449E-07 QMMM: 25 -1343229.1822716 0.14210119843483E-04 0.11455606685473E-07 QMMM: 26 -1343229.1822723 -0.67683868110180E-06 0.15743755188424E-08 QMMM: 27 -1343229.1822726 -0.31455419957638E-06 0.10069240996557E-08 QMMM: 28 -1343229.1822730 -0.41187740862370E-06 0.68055183710669E-09 QMMM: 29 -1343229.1822729 0.68219378590584E-07 0.11713652270373E-09 QMMM: 30 -1343229.1822729 0.38184225559235E-07 0.95386365472905E-10 QMMM: 31 -1343229.1822728 0.72875991463661E-07 0.73033801228917E-10 QMMM: 32 -1343229.1822728 -0.25611370801926E-08 0.16001200364713E-10 QMMM: SCF Converged to 0.1000E-07 in: 32 Cycles QMMM: QMMM: SCF Energy =-546909.74422843300272 KCal/mol, ********************** KJ/mol QMMM: QMMM: Electronic energy = -58246.78818233 eV ( -1343229.18227281 KCal/mol) QMMM: QM core - QM core energy = 28457.76989706 eV ( 656264.63159621 KCal/mol) QMMM: QM core - MM atom energy = -282.98119381 eV ( -6525.82931053 KCal/mol) QMMM: Total core - core energy = 28174.78870325 eV ( 649738.80228568 KCal/mol) QMMM: Total energy = -30071.99947908 eV ( -693490.37998713 KCal/mol) QMMM: QMMM: Forces on QM atoms from SCF calculation QMMM: Atm 1: 17.64440679398768 80.44092114232001 -36.97796934762838 QMMM: Atm 2: 14.56009071966669 -17.27304811420139 13.55671093515325 QMMM: Atm 3: -12.61000408376523 -66.50834761212532 -24.99157545443052 QMMM: Atm 4: -26.76989672124367 6.65712319239220 -2.51388787410927 QMMM: Atm 5: 12.44917002028234 10.53648471369924 -24.96600926912073 QMMM: Atm 6: -3.70129379448659 -20.22401618633606 12.08040164678352 QMMM: Atm 7: 28.28442952304654 -3.57200424626385 -11.62910953682873 QMMM: Atm 8: -19.49223158630306 -25.91981684134596 18.86502235749562 QMMM: Atm 9: 22.05306507651795 62.71297967212558 -10.97631759068117 QMMM: Atm 10: 17.46266336074525 -11.61643974948248 28.19380098203932 QMMM: Atm 11: -43.10461575400492 -4.89871245950836 -0.97031298874678 QMMM: Atm 12: -19.02178701044701 -21.07001397550064 -0.86919019529680 QMMM: Atm 13: 5.76725661436093 2.01103610927182 -3.84552079285255 QMMM: Atm 14: -16.01679343288222 39.91833593609817 -59.75723076594721 QMMM: Atm 15: 24.47511727028715 -12.31482256693271 39.80631077647893 QMMM: Atm 16: 13.98214423539468 12.14474830316043 -1.68581861782937 QMMM: Atm 17: -10.19553082515673 -11.81466275198501 -1.99019555468989 QMMM: Atm 18: 16.00923258218426 12.07750532977317 9.51824203553990 QMMM: Atm 19: 0.00779390430741 -11.75688986194898 9.39027613171235 QMMM: Atm 20: -9.32549600091734 -14.73457227213523 1.48656818847387 QMMM: Atm 21: -1.71330530499990 24.36975688374942 24.90283366820260 QMMM: Atm 22: -4.39140175622971 -20.94463480734107 23.47803265688620 QMMM: Atm 23: 2.75549030439459 -7.19266287129094 11.26075826243235 QMMM: Atm 24: -10.20535785190843 -2.27202782501752 -17.15133504458790 QMMM: Atm 25: -11.89709809189293 -11.30619916646958 6.94705253908267 QMMM: Atm 26: 14.13790944208966 30.10906692052831 -18.23648706718199 QMMM: Atm 27: 17.26231453017462 21.17307228814829 -10.61865345409323 QMMM: Atm 28: -23.02971948098800 -14.59047071325839 20.12235419812979 QMMM: Atm 29: -10.42686115811464 -7.14097519816421 -26.29196297232017 QMMM: Atm 30: 3.94268784053789 -5.93816062473900 -4.79521307384900 QMMM: Atm 31: -8.02384257719382 26.98766953012098 -35.52584391944126 QMMM: Atm 32: 13.30737968987581 -43.33537738460562 23.57696458988318 QMMM: Atm 33: -24.14819704553205 65.26017910461493 32.59719150854897 QMMM: Atm 34: 12.27372120763171 -42.02251064054349 -4.94077326628564 QMMM: Atm 35: -35.03851079493950 38.22317689177704 54.91942240572955 QMMM: Atm 36: 10.50745014350969 -24.20629345044472 -9.30206504074221 QMMM: Atm 37: 31.16024599498894 -22.15801345738561 -14.15241416067355 QMMM: Atm 38: -7.62660443411855 9.58110579079929 -27.69684880239156 QMMM: Atm 39: 11.27218539621393 7.72313227574172 31.93818958179151 QMMM: Atm 40: 11.94811116596121 -21.43452957264104 3.70069932217975 QMMM: Atm 41: -10.10184695180200 -17.38301667588871 -33.12251933491322 QMMM: Atm 42: -3.92216816146838 -6.30689470919889 5.22299257407888 QMMM: Atm 43: 45.62067558084238 -8.80643611211920 44.60574974662985 QMMM: Atm 44: -11.50817520653004 -1.41560347489331 -15.05299273045762 QMMM: Atm 45: -47.27025670764894 0.15462777273315 -26.85255885865498 QMMM: Atm 46: 22.58930996727928 22.21166013113213 2.86246181185660 QMMM: Atm 47: 0.45692628690182 0.57818983886669 0.41790344304273 QMMM: Atm 48: -0.05011498969232 0.16149671055706 -0.38285377910775 QMMM: Atm 49: -0.07069413481663 0.10054667466737 -0.37955393604633 QMMM: Atm 50: 0.05107903215759 -0.11967118797727 0.22232085544862 QMMM: Atm 51: 0.06220127579770 -0.26353697345123 0.29865208278754 QMMM: Atm 52: -0.04173912645011 0.25948003376588 -0.32159349975612 QMMM: Atm 53: 0.05827242789924 -0.25813859346648 0.14041865646899 QMMM: Atm 54: -0.03328771793758 0.23378427846281 -0.09080755065365 QMMM: Atm 55: 0.06990573696165 -0.17210503930696 0.02832351615585 QMMM: Atm 56: -0.06413345411903 0.15918910844496 0.06450277812141 QMMM: Atm 57: 0.06296808837278 -0.06549643659925 0.04856733291528 QMMM: Atm 58: -0.11676035787412 0.02071315915680 0.00896995264139 QMMM: Atm 59: 0.08558417319028 -0.08790557750694 0.20867104536592 QMMM: Atm 60: -0.09159947414073 0.02029365749460 -0.22732815181571 QMMM: Atm 61: -0.13168146501995 0.28007729101509 -1.07196300119472 QMMM: Atm 62: 0.24459516000951 -0.30588008635470 1.70992440962082 QMMM: Atm 63: 0.21901123415705 -0.63615721655737 2.01139309842178 QMMM: Atm 64: -0.00039412980054 0.00165845629783 -0.00637070199869 QMMM: Atm 65: 0.00998103273069 0.26330021618193 -0.13906106890991 QMMM: Atm 66: -0.00481639095937 -0.13520127691925 0.09658504238531 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 -1.2184090951923 0.65210299280722E-02 QMMM: 3 -1343252.2983255 0.24550868361257 0.21300202977554E-02 QMMM: 4* -1343251.3559233 0.94240220193751 0.15457263314458E-02 QMMM: 5* -1343251.0875060 0.26841725362465 0.63745271358551E-03 QMMM: 6* -1343251.0511582 0.36347781075165E-01 0.41629564188361E-03 QMMM: 7* -1343250.9995802 0.51577987615019E-01 0.27858390971258E-03 QMMM: 8* -1343250.9979366 0.16435931902379E-02 0.54026486226766E-04 QMMM: 9* -1343250.9945872 0.33494043163955E-02 0.37766135711159E-04 QMMM: 10* -1343250.9846327 0.99545712582767E-02 0.26808188784422E-04 QMMM: 11* -1343250.9831142 0.15185028314590E-02 0.46385475029886E-05 QMMM: 12* -1343250.9825787 0.53545087575912E-03 0.29329812933909E-05 QMMM: 13* -1343250.9822803 0.29844115488231E-03 0.24099591298121E-05 QMMM: 14* -1343250.9822591 0.21151965484023E-04 0.68457355562046E-06 QMMM: 15* -1343250.9822739 -0.14806166291237E-04 0.38936443180759E-06 QMMM: 16* -1343250.9822586 0.15291152521968E-04 0.31444049097828E-06 QMMM: 17* -1343250.9822430 0.15641096979380E-04 0.33632399087935E-07 QMMM: 18* -1343250.9822430 0.0000000000000 0.0000000000000 QMMM: 19 -1343250.9806608 0.15822390560061E-02 0.78081047250045E-06 QMMM: 20 -1343250.9807875 -0.12671435251832E-03 0.19693078012750E-06 QMMM: 21 -1343250.9807280 0.59448182582855E-04 0.58866488572562E-07 QMMM: 22 -1343250.9806616 0.66377222537994E-04 0.39220124037342E-07 QMMM: 23 -1343250.9806481 0.13509765267372E-04 0.18332377393904E-07 QMMM: 24 -1343250.9806398 0.83127524703741E-05 0.13520059738426E-07 QMMM: 25 -1343250.9806231 0.16711652278900E-04 0.99028352185115E-08 QMMM: 26 -1343250.9806238 -0.68056397140026E-06 0.14060665964877E-08 QMMM: 27 -1343250.9806242 -0.37555582821369E-06 0.96777252878155E-09 QMMM: 28 -1343250.9806248 -0.59395097196102E-06 0.67591665597888E-09 QMMM: 29 -1343250.9806247 0.74505805969238E-07 0.97603702897686E-10 QMMM: 30 -1343250.9806246 0.46798959374428E-07 0.74693584650731E-10 QMMM: 31 -1343250.9806246 0.88009983301163E-07 0.55973226054107E-10 QMMM: 32 -1343250.9806246 -0.25611370801926E-08 0.12724710174439E-10 QMMM: SCF Converged to 0.1000E-07 in: 32 Cycles QMMM: QMMM: SCF Energy =-546716.13544167345390 KCal/mol, ********************** KJ/mol QMMM: QMMM: Electronic energy = -58247.73342980 eV ( -1343250.98062456 KCal/mol) QMMM: QM core - QM core energy = 28465.70804256 eV ( 656447.69316946 KCal/mol) QMMM: QM core - MM atom energy = -281.57858485 eV ( -6493.48374528 KCal/mol) QMMM: Total core - core energy = 28184.12945771 eV ( 649954.20942418 KCal/mol) QMMM: Total energy = -30063.60397209 eV ( -693296.77120038 KCal/mol) QMMM: QMMM: Forces on QM atoms from SCF calculation QMMM: Atm 1: 18.70594934834785 90.72353502364497 -35.64812058313305 QMMM: Atm 2: 13.82807100384035 -15.49496694566243 14.30147748902987 QMMM: Atm 3: -8.74550301884111 -77.65698931212268 -20.59581328731076 QMMM: Atm 4: -25.77477323217180 5.50063715877545 -3.50459007427285 QMMM: Atm 5: 11.61867416086460 8.99240730417915 -23.08944324563944 QMMM: Atm 6: -11.22335083413033 -15.89752865871190 8.74781907277693 QMMM: Atm 7: 27.05056008366268 -1.87049001211018 -11.56292101037270 QMMM: Atm 8: -19.44715094414723 -27.26196887961579 17.87341679131558 QMMM: Atm 9: 28.24360881238589 62.24636820017496 -18.52403418919368 QMMM: Atm 10: 15.86017744168856 -11.11608902853654 27.66624851401717 QMMM: Atm 11: -42.98383023482751 -7.47445676344668 -0.14352878069404 QMMM: Atm 12: -19.55119991694297 -18.09023125251280 -0.19449159143763 QMMM: Atm 13: 3.84070519724412 -1.85284303471289 -3.22718621169146 QMMM: Atm 14: -24.73017848300762 35.01393780462757 -63.41309237152628 QMMM: Atm 15: 31.78340375363105 -14.61292577292534 50.07501842537959 QMMM: Atm 16: 12.23183235882066 11.01345192291771 -2.10947276457410 QMMM: Atm 17: -10.55254061745953 -9.59475103769615 -5.77836249439315 QMMM: Atm 18: 23.90946521437255 20.16318099299697 10.18594687983458 QMMM: Atm 19: -2.63489685306594 -14.45508197767041 9.42931808806348 QMMM: Atm 20: -8.16308608066944 -13.71309509510134 0.59865837817015 QMMM: Atm 21: 0.03375791482765 28.67009312219683 35.26430824855801 QMMM: Atm 22: -2.28911134674948 -18.01819393279374 19.73197998128510 QMMM: Atm 23: -0.62488774349461 -15.15859816206838 2.78852632926989 QMMM: Atm 24: -11.36882268340546 -1.19938491221857 -16.76115601898752 QMMM: Atm 25: -19.08119225899818 -12.85908808458412 15.01312666563588 QMMM: Atm 26: 10.87753945328237 30.05680606079888 -19.13590117216693 QMMM: Atm 27: 21.75839531103692 29.59910031691187 -10.00652560642644 QMMM: Atm 28: -18.23744475929706 -15.08698847460269 15.85456700093438 QMMM: Atm 29: -14.91950518305779 -8.02102768808021 -24.82855119654613 QMMM: Atm 30: 5.03115569851108 -8.22793131437152 -6.63483972031253 QMMM: Atm 31: -9.19136359457485 37.51120022089574 -32.90865968923649 QMMM: Atm 32: 18.80643035521869 -62.04392605853675 34.37378836880727 QMMM: Atm 33: -22.29693087963265 68.31607556462707 16.70821273269155 QMMM: Atm 34: 10.15202051925924 -41.30287303168105 -3.21605221198231 QMMM: Atm 35: -39.95189957022327 49.58313888947107 54.69115554127337 QMMM: Atm 36: 6.99147068107232 -21.08114980749918 -7.75715891978162 QMMM: Atm 37: 38.83518720816929 -29.32712279377656 -15.81230889232843 QMMM: Atm 38: -0.75867152624124 13.14079836333419 -26.58329046279631 QMMM: Atm 39: 10.09621299818663 8.56342563654054 28.92735537147194 QMMM: Atm 40: 11.58890144372718 -25.57575257248619 7.40110339551674 QMMM: Atm 41: -18.46509910948170 -22.54402707580056 -41.42963146931359 QMMM: Atm 42: -4.64652496049195 -6.25716448279242 4.29002716953574 QMMM: Atm 43: 43.88988660484700 -14.49717827240701 50.49271705706600 QMMM: Atm 44: -10.23210837854610 -1.47658270193229 -14.85363769831164 QMMM: Atm 45: -45.30324492128160 1.40392773186113 -26.97580358884776 QMMM: Atm 46: 25.63887692582824 25.46122713478569 4.41401869741221 QMMM: Atm 47: 0.45300593949331 0.58244382962761 0.40225086676220 QMMM: Atm 48: -0.05190689304787 0.16326333591069 -0.38999248063590 QMMM: Atm 49: -0.07109819203054 0.09746271403114 -0.37898844643756 QMMM: Atm 50: 0.05298116879487 -0.12308990331483 0.22803763532020 QMMM: Atm 51: 0.06387174280779 -0.26812022319949 0.29983250894739 QMMM: Atm 52: -0.04221945603228 0.25807757114407 -0.31636431427632 QMMM: Atm 53: 0.05888753547872 -0.25953039505999 0.13654125253933 QMMM: Atm 54: -0.03402196782151 0.23695709417474 -0.09066717810170 QMMM: Atm 55: 0.06919043979954 -0.17075043450793 0.02389052336801 QMMM: Atm 56: -0.06543767321703 0.16237352167299 0.06815825042981 QMMM: Atm 57: 0.06193980841309 -0.06437008472683 0.04526007532452 QMMM: Atm 58: -0.11698424789114 0.02003550219274 0.01080975698318 QMMM: Atm 59: 0.08738462827907 -0.08901619255453 0.21070512854133 QMMM: Atm 60: -0.09120226909474 0.01906838912538 -0.22557546859344 QMMM: Atm 61: -0.13443839741488 0.27945252983404 -1.09603480949204 QMMM: Atm 62: 0.24908481085934 -0.30214242821479 1.74970504337185 QMMM: Atm 63: 0.21550516940613 -0.60948232945455 1.97638386703517 QMMM: Atm 64: -0.00056130662681 0.00226303275736 -0.00871104529407 QMMM: Atm 65: 0.00884889416735 0.26503780257994 -0.13413683939091 QMMM: Atm 66: -0.00478534762393 -0.13929341115902 0.09783928396560 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 -------------------------------------------------------------------------------- |>>>>>>>>PROFILE of Average TIMES>>>>>>>>> | Read coords time 0.09 ( 0.34% of Total) | Fast Water setup 0.00 ( 0.01% of Total) | Build the list 0.52 (91.50% of List ) | Other 0.05 ( 8.50% of List ) | List time 0.57 ( 9.03% of Nonbo) | Short_ene time 1.50 (98.24% of Direc) | Other 0.03 ( 1.76% of Direc) | Direct Ewald time 1.53 (26.56% of Ewald) | Adjust Ewald time 0.05 ( 0.93% of Ewald) | Fill Bspline coeffs 0.11 ( 2.72% of Recip) | Fill charge grid 0.34 ( 8.53% of Recip) | Scalar sum 0.28 ( 6.87% of Recip) | Grad sum 0.19 ( 4.65% of Recip) | FFT back comm time 1.40 (48.92% of FFT t) | Other 1.46 (51.08% of FFT t) | FFT time 2.86 (70.60% of Recip) | Other 0.27 ( 6.64% of Recip) | Recip Ewald time 4.05 (70.18% of Ewald) | Force Adjust 0.10 ( 1.76% of Ewald) | Virial junk 0.03 ( 0.52% of Ewald) | Other 0.00 ( 0.05% of Ewald) | Ewald time 5.76 (90.81% of Nonbo) | IPS excludes 0.01 ( 0.17% of Nonbo) | Nonbond force 6.35 (27.31% of Force) | QMMM ewald setup 0.00 ( 1.23% of QMMM ) | Other 0.02 (98.77% of QMMM ) | QMMM setup 0.02 ( 0.10% of QMMM ) | QMMM Ewald KTable 0.01 ( 0.04% of QMMM ) | QMMM list build 0.00 ( 0.02% of QMMM ) | QMMM prep coords 0.03 ( 0.18% of QMMM ) | QMMM RIJ Eqns Calc 0.03 ( 0.18% of QMMM ) | QMMM hcore QM-QM 0.02 (67.51% of QMMM ) | QMMM hcore QM-MM 0.01 (32.49% of QMMM ) | QMMM hcore calc 0.03 ( 0.21% of QMMM ) | QMMM Ewald Contrib 0.13 (57.88% of QMMM ) | Other 0.09 (42.12% of QMMM ) | QMMM fock build 0.22 ( 1.38% of QMMM ) | QMMM fock dist 2.15 (13.29% of QMMM ) | QMMM elec-energy cal 2.21 (13.65% of QMMM ) | QMMM full matrix dia 3.72 (23.03% of QMMM ) | QMMM pseudo matrix d 0.84 ( 5.22% of QMMM ) | QMMM density build 0.18 ( 1.10% of QMMM ) | QMMM density dist 6.84 (42.32% of QMMM ) | Other 0.00 ( 0.02% of QMMM ) | QMMM scf 16.16 (99.73% of QMMM ) | QMMM ewald energy 0.01 ( 0.06% of QMMM ) | QMMM energy 16.21 (97.25% of QMMM ) | QMMM QM-QM force 0.15 ( 0.91% of QMMM ) | QMMM QM-MM force 0.06 ( 0.36% of QMMM ) | QMMM Ewald force 0.15 ( 0.91% of QMMM ) | Other 0.01 ( 0.06% of QMMM ) | QMMM 16.67 (71.70% of Force) | Bond/Angle/Dihedral 0.01 ( 0.05% of Force) | FRC Collect time 0.16 ( 0.68% of Force) | Other 0.06 ( 0.25% of Force) | Force time 23.24 (96.75% of Runmd) | Shake time 0.02 ( 0.07% of Runmd) | Verlet update time 0.62 ( 2.58% of Runmd) | CRD distribute time 0.04 ( 0.18% of Runmd) | Other 0.10 ( 0.42% of Runmd) | Runmd Time 24.02 (88.14% of Total) | Other 3.14 (11.52% of Total) | Total time 27.26 (100.0% of ALL ) | Number of list builds : 1 | Highest rstack allocated: 1721074 | Highest istack allocated: 29708 | Job began at 16:46:28.504 on 05/23/2008 | Setup done at 16:46:31.741 on 05/23/2008 | Run done at 16:46:56.343 on 05/23/2008 | wallclock() was called 3251 times